CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4=FULL /3-21G

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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	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	³B₁	C_2v
89	GeH₂	germylene	¹A₁	C_2v
90	GeH₂^-	germylene anion	²B₁	C_2v
91	CH₃	Methyl radical	²A₁	D_3h
92	CH₃^-	methyl anion	¹A₁	C_3v
93	CH₃⁺	methyl cation	¹A₁^'	D_3h
94	SiH₃	Silyl radical	²A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	GeH₃⁺	germyl cation	¹A₁^'	D_3h
97	CD₄	methane-d4	¹A₁	T_d
98	CH₂D₂	methane-d2	¹A₁	C_2v
99	CH₃D	methane-d	¹A₁	C_3v
100	CH₄	Methane	¹A₁	T_d
101	CH₄^-	Methane anion	²A₁	T_d
102	CH₄^-	Methane anion	²A₁	C_3v
103	CHD₃	methane-d3	¹A₁	C_3v
104	SiH₂D₂	silane-d2
105	SiH₄	Silane	¹A₁	T_d
106	GeH₄	Germane	¹A₁	T_d
107	SiH₅⁺	Silane, protonated
108	N	Nitrogen atom	⁴S	K_h
109	N	Nitrogen atom	²D	K_h
110	N⁺	Nitrogen atom cation	³P	K_h
111	P	Phosphorus atom	⁴S	K_h
112	V	Vanadium atom	⁴F	K_h
113	V⁺	Vanadium atom cation	⁵D	K_h
114	As	Arsenic atomic	⁴S	K_h
115	As^-	Arsenic anion	³P	K_h
116	As⁺	Arsenic cation	³P	K_h
117	PH	phosphorus monohydride	³Σ^-	C_∞v
118	AsH	Arsenic monohydride	¹Σ	C_∞v
119	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
120	NH₂	Amino radical	²B₁	C_2v
121	NH₂⁺	Amino cation	³B₁	C_2v
122	NH₂⁺	Amino cation	¹A₁	C_2v
123	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
124	NH₃	Ammonia	¹A₁	C_3v
125	NH₃^-	Ammonia anion	²A₁	C_3v
126	NH₃⁺	ammonia cation	²A₂^"	D_3h
127	PH₃	Phosphine	¹A₁	C_3v
128	PH₃⁺	Phosphine cation	²A₁	C_3v
129	AsH₃	Arsine	¹A₁	C_3v
130	NH₄	Ammonium radical
131	NH₄⁺	ammonium cation	¹A₁	T_d
132	PH₄	Phosphoranyl radical
133	PH₄⁺	phosphonium cation
134	O	Oxygen atom	³S	K_h
135	O⁺	Oxygen atom cation	⁴S	K_h
136	S	Sulfur atom	³P	K_h
137	S	Sulfur atom
138	S^-	Sulfur atom anion	²P	K_h
139	S⁺	Sulfur atom cation	⁴S	K_h
140	Se	Selenium atom	³P	K_h
141	Se^-	Selenium atom anion	²P	K_h
142	Se⁺	Selenium atom cation	⁴S	K_h
143	Te	Tellurium atom
144	OH	Hydroxyl radical	²Π	C_∞v
145	OH^-	hydroxide anion	¹Σ	C_∞v
146	OH⁺	hydoxyl cation	³Σ	C_∞v
147	HS	Mercapto radical	²Π	C_∞v
148	HS^-	mercapto anion	¹Σ	C_∞v
149	HS⁺	sulfur monohydride cation	³Σ	C_∞v
150	CrH	Chromium hydride	⁶Σ	C_∞v
151	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
152	HSe	Selenium monohydride	²Π	C_∞v
153	HSe^-	selenium monohydride anion	¹Σ	C_∞v
154	HSe⁺	selenium monohydride cation	³Σ	C_∞v
155	H₂O	Water	¹A₁	C_2v
156	H₂O^-	water anion	²A₁	C_2v
157	H₂O^-	water anion	²A^'	C_s
158	H₂O⁺	water cation	²B₁	C_2v
159	HDO	Water-d1	¹A₁	C_2v
160	H₂S	Hydrogen sulfide	¹A₁	C_2v
161	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
162	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
163	H₂Se	Hydrogen selenide	¹A₁	C_2v
164	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
165	H₃O⁺	hydronium cation	¹A₁	C_3v
166	H₃S⁺	Sulfonium cation	¹A₁	C_3v
167	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
168	F	Fluorine atom	²P	K_h
169	F^-	Fluorine atom anion	¹S	K_h
170	F⁺	Fluorine atom cation	³S	K_h
171	F⁺	Fluorine atom cation	¹D	K_h
172	Cl	Chlorine atom	²P	K_h
173	Cl^-	Chlorine atom anion	¹S	K_h
174	Cl⁺	Chlorine atom cation	³P	K_h
175	Cl⁺	Chlorine atom cation	¹D	K_h
176	Br	Bromine atom	²P	K_h
177	Br^-	Bromine atom anion	¹S	K_h
178	Br⁺	Bromine atom cation	³P	K_h
179	I^-	Iodine atom anion	¹S	K_h
180	I⁺	Iodine atom cation	³P	K_h
181	HF	Hydrogen fluoride	¹Σ	C_∞v
182	HCl	Hydrogen chloride	¹Σ	C_∞v
183	HCl⁺	hydrogen chloride cation	²Π	C_∞v
184	HBr	hydrogen bromide	¹Σ	C_∞v
185	HBr^-	hydrogen bromide anion	²Σ	C_∞v
186	HBr⁺	hydrogen bromide cation	²Π	C_∞v
187	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
188	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
189	Ne	Neon atom	¹S	K_h
190	Ne	Neon atom
191	Ne⁺	Neon atom cation	²P	K_h
192	Ar	Argon atom	¹S	K_h
193	Kr	Krypton atom	¹S	K_h
194	Kr⁺	Krypton cation	²P	K_h
195	Xe	Xenon atom	¹S	K_h
196	HeLi⁺	Helium Lithium cation
197	NeH	neon hydrogen	²Σ	C_∞v
198	ArH⁺	Argon hydride cation	¹Σ	C_∞v
199	KrH⁺	Protonated Krypton	¹Σ	C_∞v
200	XeH⁺	Xenon, protonated	¹Σ	C_∞v
201	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
202	Li₂	Lithium diatomic	¹Σ_g	D_∞v
203	Na₂	Sodium diatomic	¹Σ_g	D_∞h
204	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
205	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
206	NaK⁺	Sodium Potassium diatomic cation		1
207	K₂	Potassium diatomic	¹Σ_g	D_∞h
208	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
209	Be₂	Beryllium diatomic	³Π_g	D_∞h
210	BeMg	Beryllium Magnesium	¹Σ	C_∞v
211	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
212	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
213	LiB	Lithium boride	³Π	C_∞v
214	LiAl	Lithium Aluminum
215	NaAl	Sodium aluminum	¹Σ	C_∞v
216	BeB	Beryllium monoboride	²Π	C_∞v
217	B₂	Boron diatomic	³Σ_g	D_∞h
218	B₂	Boron diatomic	¹Σ_g	D_∞h
219	B₂	Boron diatomic	⁵Σ_u	D_∞h
220	B₂⁺	Boron diatomic cation	²Π	D_∞h
221	BAl	Boron Aluminum	³Σ	C_∞v
222	BGa	Boron Gallium	³Σ	C_∞v
223	AlGa	Aluminum Gallium	³Σ	C_∞v
224	AlGa	Aluminum Gallium	¹Σ	C_∞v
225	Ga₂	Gallium diatomic	³P_iu
226	HBBH	Diborane(2)	³Σ_G	D_∞h
227	LiBH₄	Lithium borohydride	¹A₁	C_3v
228	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
229	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
230	B₂H₆	Diborane	¹A_g	D_2h
231	B₂H₆⁺	Diborane cation
232	Al₂H₆	dialane	¹A_G	D_2h
233	Ga₂H₆	digallane	¹A_G	D_2h
234	LiC	Lithium Carbide	⁴Σ	C_∞v
235	BeC	Beryllium Carbide	³Σ^-	C_∞v
236	BeC	Beryllium Carbide
237	CaC	Calcium monocarbide
238	BC	boron monocarbide	⁴Σ^-	C_∞v
239	AlC	Aluminum carbide	⁴Σ	C_∞v
240	BSi	Boron silicide	⁴Σ	C_∞v
241	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
242	C₂	Carbon diatomic	³Σ_g^-
243	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
244	SiC	silicon monocarbide	³Σ	C_∞v
245	SiC	silicon monocarbide	¹Σ	C_∞v
246	SiGe	Silicon Germanium
247	C₂H	Ethynyl radical	²Σ	C_∞v
248	C₂H^-	Ethynyl anion	¹Σ	C_∞v
249	C₂H₂	Acetylene	¹Σ_g	D_∞h
250	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
251	C₂H₂⁺	acetylene cation
252	CCH₂	vinylidene	³B₂	C_2v
253	H₂CC^-	vinylidene anion
254	HCCH^-	acetylene anion
255	HCCH^-	acetylene anion
256	CH₃Li	methyl lithium	¹A₁	C_3v
257	CH₂BH	methyleneborane	¹A₁	C_2v
258	C₂H₃	vinyl	²A^'	C_s
259	C₂H₃^-	vinyl anion	¹A^'	C_s
260	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
261	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
262	C₂H₄	Ethylene	¹A_g	D_2h
263	C₂H₄^-	Ethylene anion	²A_g	C_2h
264	C₂H₄⁺	Ethylene cation	²B₃	D₂
265	Si₂H₄	Disilene
266	CH₃BH₂	methylborane	¹A^'	C_s
267	C₂H₅	Ethyl radical	²A^'	C_s
268	C₂H₅^-	Ethyl anion	¹A^'	C_s
269	C₂H₆	Ethane	¹A_1g	D_3d
270	C₂H₆	Ethane	¹A₁^'	D_3h
271	Si₂H₆	disilane	¹E_u	D_3d
272	LiP	Lithium monophosphide
273	LiP	Lithium monophosphide
274	BeN	Beryllium mononitride	⁴Σ	C_∞v
275	BeN	Beryllium mononitride	²Π	C_∞v
276	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
277	MgN	Magnesium Nitride
278	MgN	Magnesium Nitride
279	BP	Boron monophosphide	³Π	C_∞v
280	BP	Boron monophosphide	¹Σ	C_∞v
281	AlP	Aluminum monophosphide	³Σ	C_∞v
282	AlP	Aluminum monophosphide	³Π	C_∞v
283	AlP	Aluminum monophosphide	¹Σ	C_∞v
284	GaN	Gallium mononitride	³Π	C_∞v
285	GaN	Gallium mononitride	¹Σ	C_∞v
286	GaP	Gallium monophosphide	³Σ	C_∞v
287	GaP	Gallium monophosphide	¹Σ	C_∞v
288	GaAs	Gallium arsenide	³Π
289	GaAs	Gallium arsenide	¹Σ
290	BN	boron nitride	³Π	C_∞v
291	BN	boron nitride	¹Σ	C_∞v
292	CN	Cyano radical	²Σ	C_∞v
293	CN^-	cyanide anion	¹Σ	C_∞v
294	SiP	Silicon monophosphide	²Π	C_∞v
295	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
296	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
297	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
298	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
299	AsN	Arsenic mononitride	¹Σ	C_∞v
300	AsP	Arsenic monophosphide	¹Σ	C_∞v
301	HCN	Hydrogen cyanide	¹Σ	C_∞v
302	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
303	HNC⁺	hydrogen isocyanide cation
304	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
305	LiNH₂	lithium amide
306	HBNH	Boranimine	¹Σ	C_∞v
307	CNH₂	Aminomethylidyne radical	²B₂	C_2v
308	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
309	HCNH	methyleneazane	²A^'	CS cis
310	HCNH	methyleneazane	²A^'	CS trans
311	N₂H₂	(E)-diazene	¹A_g	C_2h
312	N₂H₂	(Z)-Diazene	¹A₁	C_2v
313	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
314	CH₂NH	Methanimine	¹A^'	C_s
315	CH₂NH⁺	Methanimine cation
316	CHNH₂	aminomethylene
317	CHNH₂⁺	Aminocarbene cation
318	CH₂PH	Phosphaethene	¹A^'	C_s
319	BH₂NH₂	Boranamine
320	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
321	N₂H₄	Hydrazine	¹A	C₂
322	N₂H₄⁺	hydrazine cation	²A_G	C_2h
323	CH₃NH₂	methyl amine	¹A^'	C_s
324	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
325	SiH₃NH₂	Silane, amino
326	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
327	BH₃PH₃	borane phosphine
328	BH₃NH₃	borane ammonia	¹A₁	C_3v
329	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
330	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
331	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
332	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
333	N₂H₇⁺	ammonia ammonium dimer
334	LiO	lithium oxide	²Σ	C_∞v
335	LiS	Lithium monosulfide	²Π	C_∞v
336	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
337	NaO	sodium monoxide	²Σ	C_∞v
338	KO	Potassium monoxide	²Σ	C_∞v
339	KO⁺	Potassium monoxide cation	³Σ	C_∞v
340	NaS	Sodium sulfide	²Π	C_∞v
341	BeO	beryllium oxide	¹Σ	C_∞v
342	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
343	CaO	Calcium monoxide	¹Σ	C_∞v
344	CaS	Calcium sulfide	¹Σ	C_∞v
345	BO	boron monoxide	²Σ	C_∞v
346	ScO	Scandium monoxide	²Σ	C_∞v
347	GaO	Gallium monoxide	²Σ	C_∞v
348	CO	Carbon monoxide	¹Σ	C_∞v
349	CO^-	carbon monoxide anion	²Π	C_∞v
350	CO⁺	carbon monoxide cation	²Σ	C_∞v
351	TiO	Titanium monoxide	³Δ	C_∞v
352	GeO	Germanium monoxide	¹Σ	C_∞v
353	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
354	GeS	Germanium monosulfide	¹Σ	C_∞v
355	SiSe	Silicon Monoselenide
356	SiSe⁺	Silicon Monoselenide cation
357	NO	Nitric oxide	²Π	C_∞v
358	NO^-	nitric oxide anion	³Σ	C_∞v
359	NO⁺	nitric oxide cation	¹Σ	C_∞v
360	NS	Mononitrogen monosulfide	²Π	C_∞v
361	NS^-	nitrogen sulfide anion	³Σ	C_∞v
362	PO	Phosphorus monoxide	²Π	C_∞v
363	PS	phosphorus sulfide	²Σ	C_∞v
364	VO	Vanadium monoxide	⁴Σ^-
365	NSe	Nitrogen monoselenide	²Π	C_∞v
366	AsS	Arsenic monosulfide	²Π	C_∞v
367	PSe	Phosphorus monoselenide	²Π	C_∞v
368	AsSe	Arsenic monoselenide	²Π	C_∞v
369	O₂	Oxygen diatomic	³Σ_g	D_∞h
370	O₂	Oxygen diatomic	¹Δ_g	D_∞h
371	O₂^-	oxygen diatomic anion	²Π	D_∞h
372	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
373	SO	Sulfur monoxide	³Σ	C_∞v
374	SO⁺	sulfur monoxide cation	²Π	C_∞v
375	S₂	Sulfur diatomic	³Σ_g	D_∞h
376	SeO	Selenium monoxide	³Σ	C_∞v
377	LiOH	lithium hydroxide	¹Σ	C_∞v
378	KOH	Potassium hydroxide	¹Σ	C_∞v
379	BeOH	beryllium monohydroxide	²A^'	C_s
380	BeOH	beryllium monohydroxide	²Σ	C_∞v
381	HBO	Boron hydride oxide	¹Σ	C_∞v
382	COH	Hydroxymethylidyne
383	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
384	HCO^-	formyl anion	¹A^'	C_s
385	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
386	NOH	Hydroxyimidogen	³A^"	C_s
387	NOH⁺	O-protonated nitric oxide	²A^'	C_s
388	HO₂	Hydroperoxy radical	²A^"	C_s
389	HO₂⁺	Hydroperoxy cation	³A^"	C_s
390	HSO⁺	Sulfur Monoxide, S-protonated
391	SOH	Sulfur Hydroxide
392	SOH⁺	Sulfur Monoxide, protonated
393	HS₂	Thiosulfeno radical	²A^"	C_s
394	H₂CO	Formaldehyde	¹A₁	C_2v
395	H₂CO^-	formaldehyde anion	²A^'	C_s
396	H₂CO^-	formaldehyde anion
397	H₂CO⁺	formaldehyde cation	²B₂	C_2v
398	HOCH	hydroxycarbene	¹A^'	CS trans
399	HOCH	hydroxycarbene	¹A^'	CS cis
400	H₂CS	Thioformaldehyde	¹A₁	C_2v
401	H₂CS^-	thioformaldehyde anion
402	H₂CS^-	thioformaldehyde anion
403	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
404	H₂NO	nitroxide	²B₁	C_2v
405	H₂NO	nitroxide	²A^'	C_s
406	H₂O₂	Hydrogen peroxide	¹A	C₂
407	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
408	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
409	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
410	H₂OO	water oxide
411	HOSH	hydrogen thioperoxide
412	H₂S₂	Disulfane	¹A	C₂
413	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
414	CH₂OH	Hydroxymethyl radical	²A	C₁
415	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
416	CH₃O^-	methoxy anion	¹A₁	C_3v
417	CH₃O⁺	Methoxy cation	³A₁	C_3v
418	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
419	NH₂OH	hydroxylamine	¹A^'	C_s
420	NH₂OH⁺	Hydroxylamine cation
421	NH₃O	Ammonia Oxide	¹A₁	C_3v
422	H₂POH	Phosphinous acid	¹A₁^'	CS trans
423	H₂POH	Phosphinous acid	¹A₁^'	CS cis
424	H₃PO	Phosphine oxide	¹A₁	C_3v
425	NH₂SH	Thiohydroxylamine
426	NH₂SH	Thiohydroxylamine
427	NH₃S	sulfidoazane
428	CH₃OH	Methyl alcohol	¹A^'	C_s
429	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
430	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
431	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
432	CH₃OH⁺	Methyl alcohol cation	²A	C₁
433	CH₃SH	Methanethiol	¹A^'	C_s
434	CH₃SH⁺	Methanethiol cation	²A^"	C_s
435	SiH₃OH	silanol
436	NH₂OH₂⁺	protonated hydroxylamine
437	NH₃OH⁺	N-protonated hydroxylamine
438	H₂OH₂O	water dimer	¹A^'	C_s
439	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
440	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
441	LiF	lithium fluoride	¹Σ	C_∞v
442	LiCl	lithium chloride	¹Σ	C_∞v
443	NaF	sodium fluoride	¹Σ	C_∞v
444	NaF⁺	sodium fluoride cation	²Σ	C_∞v
445	NaCl	Sodium Chloride	¹Σ	C_∞v
446	LiBr	Lithium Bromide	¹Σ	C_∞v
447	LiI	Lithium Iodide
448	NaI	Sodium Iodide
449	LiF⁺	lithium fluoride cation	²Π	C_∞v
450	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
451	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
452	TiCl	Titanium Monochloride	⁴Σ	C_∞v
453	ZnF	Zinc monofluoride	²Σ	C_∞v
454	CaBr	Calcium monobromide
455	BF	Boron monofluoride	¹Σ	C_∞v
456	AlCl	Aluminum monochloride	¹Σ	C_∞v
457	ScF	Scandium monofluoride	¹Σ	C_∞v
458	BBr	Boron monobromide	¹Σ	C_∞v
459	GaF	Gallium monofluoride	¹Σ	C_∞v
460	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
461	AlBr	Aluminum monobromide
462	GaCl	Gallium monochloride	¹Σ_G	C_∞v
463	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
464	CF	Fluoromethylidyne	²Π	C_∞v
465	SiF	silicon monofluoride	²Π	C_∞v
466	SiF^-	silicon monofluoride anion	³Σ	C_∞v
467	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
468	CBr	Carbon monobromide	²Π	C_∞v
469	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
470	GeCl⁺	Germanium monochloride cation
471	SiBr	Silicon monobromide	²Π	C_∞v
472	SiBr⁺	Silicon monobromide cation
473	NCl	nitrogen monochloride	³Σ	C_∞v
474	AsF	Arsenic monofluoride	³Σ	C_∞v
475	AsF	Arsenic monofluoride	¹Δ	C_∞v
476	NBr	nitrogen monobromide	³Σ^-	C_∞v
477	AsCl	Arsenic monochloride	³Σ	C_∞v
478	PBr	Phosphorus monobromide
479	FO	Oxygen monofluoride	²Π	C_∞v
480	SF	Monosulfur monofluoride	²Π	C_∞v
481	SCl	sulfur monochloride	²Π	C_∞v
482	BrO	Bromine monoxide	²Π	C_∞v
483	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
484	SeF	Selenium monofluoride	²Π	C_∞v
485	SeCl	Selenium monochloride	²Π	C_∞v
486	IO	Iodine monoxide
487	BrCl	Bromine monochloride	¹Σ	C_∞v
488	F₂	Fluorine diatomic	¹Σ_g	D_∞h
489	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
490	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
491	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
492	ClF⁺	clorine monofluoride cation	²Π	C_∞v
493	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
494	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
495	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
496	BrF	Bromine monofluoride	¹Σ	C_∞v
497	Br₂	Bromine diatomic	¹Σ_g	D_∞h
498	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
499	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
500	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

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

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

100

CH₄

Methane

¹A₁

T_d

101

CH₄^-

Methane anion

²A₁

T_d

102

CH₄^-

Methane anion

²A₁

C_3v

103

CHD₃

methane-d3

¹A₁

C_3v

104

SiH₂D₂

silane-d2

105

SiH₄

Silane

¹A₁

T_d

106

GeH₄

Germane

¹A₁

T_d

107

SiH₅⁺

Silane, protonated

108

Nitrogen atom

⁴S

K_h

109

Nitrogen atom

²D

K_h

110

N⁺

Nitrogen atom cation

³P

K_h

111

Phosphorus atom

⁴S

K_h

112

Vanadium atom

⁴F

K_h

113

V⁺

Vanadium atom cation

⁵D

K_h

114

Arsenic atomic

⁴S

K_h

115

As^-

Arsenic anion

³P

K_h

116

As⁺

Arsenic cation

³P

K_h

117

phosphorus monohydride

³Σ^-

C_∞v

118

AsH

Arsenic monohydride

¹Σ

C_∞v

119

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

120

NH₂

Amino radical

²B₁

C_2v

121

NH₂⁺

Amino cation

³B₁

C_2v

122

NH₂⁺

Amino cation

¹A₁

C_2v

123

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

124

NH₃

Ammonia

¹A₁

C_3v

125

NH₃^-

Ammonia anion

²A₁

C_3v

126

NH₃⁺

ammonia cation

²A₂^"

D_3h

127

PH₃

Phosphine

¹A₁

C_3v

128

PH₃⁺

Phosphine cation

²A₁

C_3v

129

AsH₃

Arsine

¹A₁

C_3v

130

NH₄

Ammonium radical

131

NH₄⁺

ammonium cation

¹A₁

T_d

132

PH₄

Phosphoranyl radical

133

PH₄⁺

phosphonium cation

134

Oxygen atom

³S

K_h

135

O⁺

Oxygen atom cation

⁴S

K_h

136

Sulfur atom

³P

K_h

137

Sulfur atom

138

S^-

Sulfur atom anion

²P

K_h

139

S⁺

Sulfur atom cation

⁴S

K_h

140

Selenium atom

³P

K_h

141

Se^-

Selenium atom anion

²P

K_h

142

Se⁺

Selenium atom cation

⁴S

K_h

143

Tellurium atom

144

Hydroxyl radical

²Π

C_∞v

145

OH^-

hydroxide anion

¹Σ

C_∞v

146

OH⁺

hydoxyl cation

³Σ

C_∞v

147

Mercapto radical

²Π

C_∞v

148

HS^-

mercapto anion

¹Σ

C_∞v

149

HS⁺

sulfur monohydride cation

³Σ

C_∞v

150

CrH

Chromium hydride

⁶Σ

C_∞v

151

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

152

HSe

Selenium monohydride

²Π

C_∞v

153

HSe^-

selenium monohydride anion

¹Σ

C_∞v

154

HSe⁺

selenium monohydride cation

³Σ

C_∞v

155

H₂O

Water

¹A₁

C_2v

156

H₂O^-

water anion

²A₁

C_2v

157

H₂O^-

water anion

²A^'

C_s

158

H₂O⁺

water cation

²B₁

C_2v

159

HDO

Water-d1

¹A₁

C_2v

160

H₂S

Hydrogen sulfide

¹A₁

C_2v

161

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

162

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

163

H₂Se

Hydrogen selenide

¹A₁

C_2v

164

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

165

H₃O⁺

hydronium cation

¹A₁

C_3v

166

H₃S⁺

Sulfonium cation

¹A₁

C_3v

167

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

168

Fluorine atom

²P

K_h

169

F^-

Fluorine atom anion

¹S

K_h

170

F⁺

Fluorine atom cation

³S

K_h

171

F⁺

Fluorine atom cation

¹D

K_h

172

Chlorine atom

²P

K_h

173

Cl^-

Chlorine atom anion

¹S

K_h

174

Cl⁺

Chlorine atom cation

³P

K_h

175

Cl⁺

Chlorine atom cation

¹D

K_h

176

Bromine atom

²P

K_h

177

Br^-

Bromine atom anion

¹S

K_h

178

Br⁺

Bromine atom cation

³P

K_h

179

I^-

Iodine atom anion

¹S

K_h

180

I⁺

Iodine atom cation

³P

K_h

181

Hydrogen fluoride

¹Σ

C_∞v

182

HCl

Hydrogen chloride

¹Σ

C_∞v

183

HCl⁺

hydrogen chloride cation

²Π

C_∞v

184

HBr

hydrogen bromide

¹Σ

C_∞v

185

HBr^-

hydrogen bromide anion

²Σ

C_∞v

186

HBr⁺

hydrogen bromide cation

²Π

C_∞v

187

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

188

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

189

Neon atom

¹S

K_h

190

Neon atom

191

Ne⁺

Neon atom cation

²P

K_h

192

Argon atom

¹S

K_h

193

Krypton atom

¹S

K_h

194

Kr⁺

Krypton cation

²P

K_h

195

Xenon atom

¹S

K_h

196

HeLi⁺

Helium Lithium cation

197

NeH

neon hydrogen

²Σ

C_∞v

198

ArH⁺

Argon hydride cation

¹Σ

C_∞v

199

KrH⁺

Protonated Krypton

¹Σ

C_∞v

200

XeH⁺

Xenon, protonated

¹Σ

C_∞v

201

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

202

Li₂

Lithium diatomic

¹Σ_g

D_∞v

203

Na₂

Sodium diatomic

¹Σ_g

D_∞h

204

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

205

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

206

NaK⁺

Sodium Potassium diatomic cation

207

K₂

Potassium diatomic

¹Σ_g

D_∞h

208

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

209

Be₂

Beryllium diatomic

³Π_g

D_∞h

210

BeMg

Beryllium Magnesium

¹Σ

C_∞v

211

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

212

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

213

LiB

Lithium boride

³Π

C_∞v

214

LiAl

Lithium Aluminum

215

NaAl

Sodium aluminum

¹Σ

C_∞v

216

BeB

Beryllium monoboride

²Π

C_∞v

217

B₂

Boron diatomic

³Σ_g

D_∞h

218

B₂

Boron diatomic

¹Σ_g

D_∞h

219

B₂

Boron diatomic

⁵Σ_u

D_∞h

220

B₂⁺

Boron diatomic cation

²Π

D_∞h

221

BAl

Boron Aluminum

³Σ

C_∞v

222

BGa

Boron Gallium

³Σ

C_∞v

223

AlGa

Aluminum Gallium

³Σ

C_∞v

224

AlGa

Aluminum Gallium

¹Σ

C_∞v

225

Ga₂

Gallium diatomic

³P_iu

226

HBBH

Diborane(2)

³Σ_G

D_∞h

227

LiBH₄

Lithium borohydride

¹A₁

C_3v

228

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

229

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

230

B₂H₆

Diborane

¹A_g

D_2h

231

B₂H₆⁺

Diborane cation

232

Al₂H₆

dialane

¹A_G

D_2h

233

Ga₂H₆

digallane

¹A_G

D_2h

234

LiC

Lithium Carbide

⁴Σ

C_∞v

235

BeC

Beryllium Carbide

³Σ^-

C_∞v

236

BeC

Beryllium Carbide

237

CaC

Calcium monocarbide

238

boron monocarbide

⁴Σ^-

C_∞v

239

AlC

Aluminum carbide

⁴Σ

C_∞v

240

BSi

Boron silicide

⁴Σ

C_∞v

241

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

242

C₂

Carbon diatomic

³Σ_g^-

243

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

244

SiC

silicon monocarbide

³Σ

C_∞v

245

SiC

silicon monocarbide

¹Σ

C_∞v

246

SiGe

Silicon Germanium

247

C₂H

Ethynyl radical

²Σ

C_∞v

248

C₂H^-

Ethynyl anion

¹Σ

C_∞v

249

C₂H₂

Acetylene

¹Σ_g

D_∞h

250

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

251

C₂H₂⁺

acetylene cation

252

CCH₂

vinylidene

³B₂

C_2v

253

H₂CC^-

vinylidene anion

254

HCCH^-

acetylene anion

255

HCCH^-

acetylene anion

256

CH₃Li

methyl lithium

¹A₁

C_3v

257

CH₂BH

methyleneborane

¹A₁

C_2v

258

C₂H₃

vinyl

²A^'

C_s

259

C₂H₃^-

vinyl anion

¹A^'

C_s

260

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

261

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

262

C₂H₄

Ethylene

¹A_g

D_2h

263

C₂H₄^-

Ethylene anion

²A_g

C_2h

264

C₂H₄⁺

Ethylene cation

²B₃

D₂

265

Si₂H₄

Disilene

266

CH₃BH₂

methylborane

¹A^'

C_s

267

C₂H₅

Ethyl radical

²A^'

C_s

268

C₂H₅^-

Ethyl anion

¹A^'

C_s

269

C₂H₆

Ethane

¹A_1g

D_3d

270

C₂H₆

Ethane

¹A₁^'

D_3h

271

Si₂H₆

disilane

¹E_u

D_3d

272

LiP

Lithium monophosphide

273

LiP

Lithium monophosphide

274

BeN

Beryllium mononitride

⁴Σ

C_∞v

275

BeN

Beryllium mononitride

²Π

C_∞v

276

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

277

MgN

Magnesium Nitride

278

MgN

Magnesium Nitride

279

Boron monophosphide

³Π

C_∞v

280

Boron monophosphide

¹Σ

C_∞v

281

AlP

Aluminum monophosphide

³Σ

C_∞v

282

AlP

Aluminum monophosphide

³Π

C_∞v

283

AlP

Aluminum monophosphide

¹Σ

C_∞v

284

GaN

Gallium mononitride

³Π

C_∞v

285

GaN

Gallium mononitride

¹Σ

C_∞v

286

GaP

Gallium monophosphide

³Σ

C_∞v

287

GaP

Gallium monophosphide

¹Σ

C_∞v

288

GaAs

Gallium arsenide

³Π

289

GaAs

Gallium arsenide

¹Σ

290

boron nitride

³Π

C_∞v

291

boron nitride

¹Σ

C_∞v

292

Cyano radical

²Σ

C_∞v

293

CN^-

cyanide anion

¹Σ

C_∞v

294

SiP

Silicon monophosphide

²Π

C_∞v

295

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

296

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

297

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

298

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

299

AsN

Arsenic mononitride

¹Σ

C_∞v

300

AsP

Arsenic monophosphide

¹Σ

C_∞v

301

HCN

Hydrogen cyanide

¹Σ

C_∞v

302

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

303

HNC⁺

hydrogen isocyanide cation

304

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

305

LiNH₂

lithium amide

306

HBNH

Boranimine

¹Σ

C_∞v

307

CNH₂

Aminomethylidyne radical

²B₂

C_2v

308

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

309

HCNH

methyleneazane

²A^'

CS cis

310

HCNH

methyleneazane

²A^'

CS trans

311

N₂H₂

(E)-diazene

¹A_g

C_2h

312

N₂H₂

(Z)-Diazene

¹A₁

C_2v

313

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

314

CH₂NH

Methanimine

¹A^'

C_s

315

CH₂NH⁺

Methanimine cation

316

CHNH₂

aminomethylene

317

CHNH₂⁺

Aminocarbene cation

318

CH₂PH

Phosphaethene

¹A^'

C_s

319

BH₂NH₂

Boranamine

320

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

321

N₂H₄

Hydrazine

¹A

C₂

322

N₂H₄⁺

hydrazine cation

²A_G

C_2h

323

CH₃NH₂

methyl amine

¹A^'

C_s

324

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

325

SiH₃NH₂

Silane, amino

326

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

327

BH₃PH₃

borane phosphine

328

BH₃NH₃

borane ammonia

¹A₁

C_3v

329

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

330

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

331

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

332

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

333

N₂H₇⁺

ammonia ammonium dimer

334

LiO

lithium oxide

²Σ

C_∞v

335

LiS

Lithium monosulfide

²Π

C_∞v

336

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

337

NaO

sodium monoxide

²Σ

C_∞v

338

Potassium monoxide

²Σ

C_∞v

339

KO⁺

Potassium monoxide cation

³Σ

C_∞v

340

NaS

Sodium sulfide

²Π

C_∞v

341

BeO

beryllium oxide

¹Σ

C_∞v

342

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

343

CaO

Calcium monoxide

¹Σ

C_∞v

344

CaS

Calcium sulfide

¹Σ

C_∞v

345

boron monoxide

²Σ

C_∞v

346

ScO

Scandium monoxide

²Σ

C_∞v

347

GaO

Gallium monoxide

²Σ

C_∞v

348

Carbon monoxide

¹Σ

C_∞v

349

CO^-

carbon monoxide anion

²Π

C_∞v

350

CO⁺

carbon monoxide cation

²Σ

C_∞v

351

TiO

Titanium monoxide

³Δ

C_∞v

352

GeO

Germanium monoxide

¹Σ

C_∞v

353

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

354

GeS

Germanium monosulfide

¹Σ

C_∞v

355

SiSe

Silicon Monoselenide

356

SiSe⁺

Silicon Monoselenide cation

357

Nitric oxide

²Π

C_∞v

358

NO^-

nitric oxide anion

³Σ

C_∞v

359

NO⁺

nitric oxide cation

¹Σ

C_∞v

360

Mononitrogen monosulfide

²Π

C_∞v

361

NS^-

nitrogen sulfide anion

³Σ

C_∞v

362

Phosphorus monoxide

²Π

C_∞v

363

phosphorus sulfide

²Σ

C_∞v

364

Vanadium monoxide

⁴Σ^-

365

NSe

Nitrogen monoselenide

²Π

C_∞v

366

AsS

Arsenic monosulfide

²Π

C_∞v

367

PSe

Phosphorus monoselenide

²Π

C_∞v

368

AsSe

Arsenic monoselenide

²Π

C_∞v

369

O₂

Oxygen diatomic

³Σ_g

D_∞h

370

O₂

Oxygen diatomic

¹Δ_g

D_∞h

371

O₂^-

oxygen diatomic anion

²Π

D_∞h

372

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

373

Sulfur monoxide

³Σ

C_∞v

374

SO⁺

sulfur monoxide cation

²Π

C_∞v

375

S₂

Sulfur diatomic

³Σ_g

D_∞h

376

SeO

Selenium monoxide

³Σ

C_∞v

377

LiOH

lithium hydroxide

¹Σ

C_∞v

378

KOH

Potassium hydroxide

¹Σ

C_∞v

379

BeOH

beryllium monohydroxide

²A^'

C_s

380

BeOH

beryllium monohydroxide

²Σ

C_∞v

381

HBO

Boron hydride oxide

¹Σ

C_∞v

382

COH

Hydroxymethylidyne

383

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

384

HCO^-

formyl anion

¹A^'

C_s

385

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

386

NOH

Hydroxyimidogen

³A^"

C_s

387

NOH⁺

O-protonated nitric oxide

²A^'

C_s

388

HO₂

Hydroperoxy radical

²A^"

C_s

389

HO₂⁺

Hydroperoxy cation

³A^"

C_s

390

HSO⁺

Sulfur Monoxide, S-protonated

391

SOH

Sulfur Hydroxide

392

SOH⁺

Sulfur Monoxide, protonated

393

HS₂

Thiosulfeno radical

²A^"

C_s

394

H₂CO

Formaldehyde

¹A₁

C_2v

395

H₂CO^-

formaldehyde anion

²A^'

C_s

396

H₂CO^-

formaldehyde anion

397

H₂CO⁺

formaldehyde cation

²B₂

C_2v

398

HOCH

hydroxycarbene

¹A^'

CS trans

399

HOCH

hydroxycarbene

¹A^'

CS cis

400

H₂CS

Thioformaldehyde

¹A₁

C_2v

401

H₂CS^-

thioformaldehyde anion

402

H₂CS^-

thioformaldehyde anion

403

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

404

H₂NO

nitroxide

²B₁

C_2v

405

H₂NO

nitroxide

²A^'

C_s

406

H₂O₂

Hydrogen peroxide

¹A

C₂

407

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

408

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

409

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

410

H₂OO

water oxide

411

HOSH

hydrogen thioperoxide

412

H₂S₂

Disulfane

¹A

C₂

413

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

414

CH₂OH

Hydroxymethyl radical

²A

C₁

415

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

416

CH₃O^-

methoxy anion

¹A₁

C_3v

417

CH₃O⁺

Methoxy cation

³A₁

C_3v

418

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

419

NH₂OH

hydroxylamine

¹A^'

C_s

420

NH₂OH⁺

Hydroxylamine cation

421

NH₃O

Ammonia Oxide

¹A₁

C_3v

422

H₂POH

Phosphinous acid

¹A₁^'

CS trans

423

H₂POH

Phosphinous acid

¹A₁^'

CS cis

424

H₃PO

Phosphine oxide

¹A₁

C_3v

425

NH₂SH

Thiohydroxylamine

426

NH₂SH

Thiohydroxylamine

427

NH₃S

sulfidoazane

428

CH₃OH

Methyl alcohol

¹A^'

C_s

429

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

430

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

431

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

432

CH₃OH⁺

Methyl alcohol cation

²A

C₁

433

CH₃SH

Methanethiol

¹A^'

C_s

434

CH₃SH⁺

Methanethiol cation

²A^"

C_s

435

SiH₃OH

silanol

436

NH₂OH₂⁺

protonated hydroxylamine

437

NH₃OH⁺

N-protonated hydroxylamine

438

H₂OH₂O

water dimer

¹A^'

C_s

439

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

440

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

441

LiF

lithium fluoride

¹Σ

C_∞v

442

LiCl

lithium chloride

¹Σ

C_∞v

443

NaF

sodium fluoride

¹Σ

C_∞v

444

NaF⁺

sodium fluoride cation

²Σ

C_∞v

445

NaCl

Sodium Chloride

¹Σ

C_∞v

446

LiBr

Lithium Bromide

¹Σ

C_∞v

447

LiI

Lithium Iodide

448

NaI

Sodium Iodide

449

LiF⁺

lithium fluoride cation

²Π

C_∞v

450

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

451

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

452

TiCl

Titanium Monochloride

⁴Σ

C_∞v

453

ZnF

Zinc monofluoride

²Σ

C_∞v

454

CaBr

Calcium monobromide

455

Boron monofluoride

¹Σ

C_∞v

456

AlCl

Aluminum monochloride

¹Σ

C_∞v

457

ScF

Scandium monofluoride

¹Σ

C_∞v

458

BBr

Boron monobromide

¹Σ

C_∞v

459

GaF

Gallium monofluoride

¹Σ

C_∞v

460

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

461

AlBr

Aluminum monobromide

462

GaCl

Gallium monochloride

¹Σ_G

C_∞v

463

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

464

Fluoromethylidyne

²Π

C_∞v

465

SiF

silicon monofluoride

²Π

C_∞v

466

SiF^-

silicon monofluoride anion

³Σ

C_∞v

467

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

468

CBr

Carbon monobromide

²Π

C_∞v

469

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

470

GeCl⁺

Germanium monochloride cation

471

SiBr

Silicon monobromide

²Π

C_∞v

472

SiBr⁺

Silicon monobromide cation

473

NCl

nitrogen monochloride

³Σ

C_∞v

474

AsF

Arsenic monofluoride

³Σ

C_∞v

475

AsF

Arsenic monofluoride

¹Δ

C_∞v

476

NBr

nitrogen monobromide

³Σ^-

C_∞v

477

AsCl

Arsenic monochloride

³Σ

C_∞v

478

PBr

Phosphorus monobromide

479

Oxygen monofluoride

²Π

C_∞v

480

Monosulfur monofluoride

²Π

C_∞v

481

SCl

sulfur monochloride

²Π

C_∞v

482

BrO

Bromine monoxide

²Π

C_∞v

483

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

484

SeF

Selenium monofluoride

²Π

C_∞v

485

SeCl

Selenium monochloride

²Π

C_∞v

486

Iodine monoxide

487

BrCl

Bromine monochloride

¹Σ

C_∞v

488

F₂

Fluorine diatomic

¹Σ_g

D_∞h

489

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

490

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

491

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

492

ClF⁺

clorine monofluoride cation

²Π

C_∞v

493

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

494

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

495

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

496

BrF

Bromine monofluoride

¹Σ

C_∞v

497

Br₂

Bromine diatomic

¹Σ_g

D_∞h

498

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

499

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

500

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

501

HCF

Fluoromethylene

¹A^'

C_s

502

HCF

Fluoromethylene

³A^"

C_s

503

HCCl

Chloromethylene

¹A^'

C_s

504

HCCl

Chloromethylene

³A^"

C_s

505

HOCl

hypochlorous acid

¹A^'

C_s

506

HOCl⁺

hypochlorous acid cation

507

HOBr

Hypobromous acid

¹A^'

C_s

508

HOBr⁺

Hypobromous acid cation

²A^"

C_s

509

F₂H⁺

Fluorine, protonated

¹A^'

C_s

510

ClFH⁺

Chlorine fluoride, F-protonated

511

FClH⁺

Chlorine fluoride, Cl-protonated

512

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

513

CH₂Br

bromomethyl radical

514

CH₂F

fluoromethyl radical

²A

C_s

515

CH₂F⁺

fluoromethyl cation

516

CH₂Cl⁺

chloromethyl cation

517

CH₂Cl

chloromethyl radical

²A^'

C_s

518

CH₂Cl

chloromethyl radical

²B₁

C_2v

519

NH₂Cl

chloramine

¹A^'

C_s

520

CH₃F⁺

methyl fluoride cation

521

CD₃F

methylfluoride-d3

¹A₁

C_3v

522

CH₃F

Methyl fluoride

¹A₁

C_3v

523

CD₃Cl

methyl chloride d3

¹A₁

C_3v

524

CH₃Cl

Methyl chloride

¹A₁

C_3v

525

SiH₃Cl

chlorosilane

¹A₁

C₁

526

CH₃Br

methyl bromide

¹A₁

C_3v

527

SiH₃Br

bromosilane

¹A₁

C_3v

528

NH₃Cl⁺

protonated monochloroammonia

529

CH₃ClH⁺

methyl chloride, protonated

530

NH₄Cl

Ammonium chloride

531

LiNe⁺

Lithium Neon cation

532

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

533

Ar₂

Argon diatomic

¹S_g

D_∞h

534

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

535

Li₃

Lithium trimer

²B₂

C_2v

536

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

537

C₃

carbon trimer

¹Σ_g

D_∞h

538

C₃

carbon trimer

¹A₁

C_2v

539

C₃H₃

cyclopropenyl radical

²A^'

C_s

540

C₃H₄

cyclopropene

¹A₁

C_2v

541

CH₃CCH

propyne

¹A^'

C_3v

542

C₃H₅

Allyl radical

²A₂

C_2v

543

C₃H₅

Allyl radical

²A^"

C_s

544

CH₃CHCH

1-propenyl radical

²A^'

C_s

545

C₃H₆

Cyclopropane

¹A₁^'

D_3h

546

CH₂CHCH₃

Propene

¹A^'

C_s

547

C₃H₇

n-Propyl radical

²A^"

C₁

548

C₃H₇⁺

cyclopropane, protonated

549

CH₃CHCH₃

Isopropyl radical

²A

C₂

550

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

551

C₃H₈

Propane

¹A₁

C_2v

552

Si₃H₈

trisilane

553

LiCN

lithium cyanide

¹Σ

C*V LiCN

554

LiCN

lithium cyanide

¹A^'

C_s

555

LiCN

lithium cyanide

¹Σ

C*V LiNC

556

NaCN

Sodium Cyanide

¹Σ

C_∞v

557

NaCN

Sodium Cyanide

¹A

C_s

558

NaCN

Sodium Cyanide

¹Σ

C_∞v

559

KCN

Potassium cyanide

¹Σ

C_∞v

560

KCN

Potassium cyanide

¹Σ

C_∞v

561

KCN

Potassium cyanide

¹A^'

C_s

562

ZnCN

Zinc monocyanide

²Σ

C_∞v

563

ZnNC

Zinc isocyanide

²Σ

C_∞v

564

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

565

NCN

Cyanoimidogen

³Σ_g

D_∞h

566

NCN

Cyanoimidogen

¹Σ_g

D_∞h

567

N₃

azide radical

²Π_g

D_∞h

568

N₃⁺

azide cation

³Σ_g

D_∞h

569

N₃⁺

azide cation

³Σ

C_∞v

570

HCCN

cyanomethylene

³A^"

C_s

571

HCCN

cyanomethylene

³Σ

C_∞v

572

HCCN

cyanomethylene

573

HN₃⁺

Hydrazoic acid cation

574

HNCNH

diiminomethane

¹A

C₂

575

NH₂CN

cyanamide

¹A₁

C_2v

576

HNNNH⁺

1,2-Triazadienium

577

CH₃CN

Acetonitrile

¹A₁

C_3v

578

CH₃CN^-

acetonitrile anion

²E

C_3v

579

CH₃CN^-

acetonitrile anion

²A^'

C_s

580

CHNCH₂

2H-Azirine

581

CHNHCH

1H-Azirine

582

H₂CCNH

Ethenimine

583

H₂CNCH

methyleneaminomethylene

584

HCCNH₂

Ethynamine

585

HCNCH₂⁺

2H-Azirine cation

586

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

587

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

588

NH₂CNH⁺

cyanamide, cn protonated

589

NH₃CN⁺

cyanamide, amine protonated

590

CH₂CHNH

vinylazine

²A^"

CS cis

591

CH₂CHNH

vinylazine

²A^"

CS trans

592

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

593

CH₃CHNH

ethanimine

¹A^'

CS NH down

594

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

595

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

596

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

597

CH₃CH₂NH₂

Ethylamine

598

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

599

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

600

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

601

Li₂O

dilithium oxide

¹Σ_g

D_∞h

602

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

603

Li₂S

dilithium sulfide

¹A₁

C_2v

604

Na₂O

disodium monoxide

¹Σ_g

Linear

605

Na₂O

disodium monoxide

¹A₁

C_2v

606

Na₂S

Sodium sulfide

607

Na₂S

Sodium sulfide

608

NaO₂

Sodium superoxide

609

CCO

Dicarbon monoxide

³Σ

C_∞v

610

CCO

Dicarbon monoxide

¹Π

C_∞v

611

NCO

isocyanato radical

²Π

C_∞v

612

N₂O

Nitrous oxide

¹Σ

C_∞v

613

N₂O^-

Nitrous oxide anion

²A^'

C_s

614

NNS

Nitrogen sulfide

¹Σ

C_∞v

615

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

616

CO₂

Carbon dioxide

¹Σ_g

D_∞h

617

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

618

OCS

Carbonyl sulfide

¹Σ

C_∞v

619

CS₂

Carbon disulfide

¹Σ_g

D_∞h

620

CS₂^-

Carbon disulfide anion

²A₁

C_2v

621

TiO₂

Titanium dioxide

¹A₁

C_2v

622

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

623

OCSe

Carbonyl selenide

¹Σ

C_∞v

624

SCSe

Carbon sulfide selenide

625

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

626

CSe₂

Carbon diselenide

¹A₁

D_∞h

627

NO₂

Nitrogen dioxide

²A₁

C_2v

628

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

629

NSO

sulfinyl amidogen

630

SNO

Nitrogen oxide sulfide

631

AsO₂

Aresenic dioxide

²A₁

C_2v

632

O₃

Ozone

¹A₁

C_s

633

SO₂

Sulfur dioxide

¹A₁

C_2v

634

S₃

Sulfur trimer

¹A₁

C_2v

635

S₃

Sulfur trimer

636

S₃⁺

Sulfur trimer cation

²B₂

C_2v

637

SeO₂

Selenium dioxide

¹A₁

C_2v

638

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

639

HCCO

ketenyl radical

²Π

C_∞v

640

HCCO

ketenyl radical

²A^"

C_s

641

HCNO

fulminic acid

¹Σ

C_∞v

642

HCNO

fulminic acid

¹A^'

C_s

643

HNCS

Isothiocyanic acid

644

HNCS

Isothiocyanic acid

645

HSCN

thiocyanic acid

¹A^'

C_s

646

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

647

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

648

HCOO

formate neutral radical

²A^'

C_s

649

HOCO

Hydrocarboxyl radical

¹A^'

cis

650

HOCO

Hydrocarboxyl radical

¹A^'

trans

651

O₃H⁺

protonated ozone

¹A^'

C_s

652

O₃H⁺

protonated ozone

653

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

654

C₂H₂O

Oxirene

¹A₁

C_2v

655

CH₂CO

Ketene

¹A₁

C_2v

656

CH₂CS

Thioketene

657

Be(OH)₂

Beryllium hydroxide

658

Be(OH)₂

Beryllium hydroxide

659

Be(OH)₂

Beryllium hydroxide

660

NH₂NO

Nitrosamide

¹A

C₁

661

H₂COO

Dioxymethyl radical

²A^'

C_s

662

H₂COO⁺

dioxymethyl cation

²A^'

C_s

663

HCOOH

Formic acid

¹A^'

C_s

664

HCOOH

Formic acid

665

H₂O₃

Hydrogen trioxide

¹A

C₂

666

HSSSH

trisulfane

¹A^'

C_s

667

NaOCH₃

Sodium methoxide

¹A₁

C_3v

668

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

669

BH₃CO

Borane carbonyl

¹A₁

C_3v

670

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

671

CH₂COH⁺

ketene, protonated

672

CH₂NOH

formaldoxime

¹A^'

C_s

673

CH₃NO

nitrosomethane

¹A^'

C_s

674

CHONH₂

formamide

¹A^'

Planar

675

CHONH₂

formamide

¹A

Non-Planar

676

CNOH₃

1,2-oxaziridine

¹A

C₁

677

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

678

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

679

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

680

CHSNH₂

thioformamide

681

NHCHSH

Methanimidothioic acid

682

C₂H₄O

Ethylene oxide

¹A₁

C_2v

683

C₂H₄O⁺

ethylene oxide cation

684

CH₃CHO

Acetaldehyde

¹A^'

C_s

685

CH₃CHO⁺

acetaldehyde cation

686

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

687

C₂H₄S

Thiirane

¹A₁

C_2v

688

CH₂CHSH

Ethenethiol

689

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

690

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

691

NH₂CHOH⁺

Formamide, O-protonated

692

CH₂(OH)₂

methanediol

¹A

C₂

693

CH₃SSH

Hydrogen methyl disulfide

694

HSCH₂SH

Methanedithiol

695

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

696

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

697

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

698

NH₂CH₂OH

aminomethanol

699

CH₃CH₂SH

ethanethiol

¹A^'

C_s

700

CH₃CH₂SH

ethanethiol

¹A

C₁

701

CH₃SCH₃⁺

dimethyl sulfide cation

702

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

703

CuF₂

Copper difluoride

²Π_g

D_∞h

704

CNF

iso cyanogen fluoride

¹Σ

C_∞v

705

BrCN

Cyanogen bromide

¹Σ

C_∞v

706

ICN

Cyanogen iodide

¹Σ

C_∞v

707

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

708

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

709

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

710

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

711

CaBr₂

Calcium dibromide

712

FCO

Carbonyl fluoride

²A^'

C_s

713

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

714

ClCO

carbonyl monochloride

²A^'

C_s

715

BF₂

Boron difluoride radical

²A₁

C_2v

716

FNS

Thionitrosyl fluoride

¹A^'

C_s

717

FSN

Thiazyl fluoride

¹A^'

C_s

718

OPCl

Phosphorus oxychloride

719

INO

Nitrosyl iodide

¹A^'

C_s

720

CF₂

Difluoromethylene

¹A₁

D_∞h

721

CFCl

chlorofluoromethylene

¹A^'

C_s

722

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

723

GeF₂

Germanium difluoride

¹A₁

C_2v

724

CBr₂

dibromomethylene

¹A₁

C_2v

725

CBr₂

dibromomethylene

³B₁

C_2v

726

OClO^-

Chlorine dioxide anion

¹A^'

C_s

727

ClSO

Sulfur chloride oxide

²A^"

C_s

728

BrOO

Bromine dioxide

729

PF₂

Phosphorus difluoride

730

FClO

chlorosyl fluoride

¹A^'

C_s

731

ClOF

Chlorine hypofluorite

¹A^'

C_s

732

SF₂

sulfur difluoride

¹A₁

C_2v

733

SF₂^-

sulfur difluoride anion

²A^'

C_s

734

SF₂^-

sulfur difluoride anion

²Π

D_∞h

735

SCl₂

Sulfur dichloride

¹A₁

C_2v

736

F₃^-

trifluoride anion

¹Σ_g

D_∞h

737

F₃^-

trifluoride anion

¹Σ

C_∞v

738

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

739

SFCl

Sulfur chloride fluoride

740

HCCCl

Chloroacetylene

¹Σ

C_∞v

741

HCCBr

bromoacetylene

¹Σ

C_∞v

742

HFCO⁺

formyl fluoride cation

²A^'

C_s

743

CHCl₂

dichloromethyl radical

²B₁

C_2v

744

CHCl₂

dichloromethyl radical

²A^'

C_s

745

CHF₂⁺

difluoromethyl cation

746

CHFCl

Chlorofluoromethyl radical

747

CHFCl⁺

Chlorofluoromethyl cation

748

CHCl₂⁺

dichloromethyl cation

749

CHBr₂

dibromomethyl radical

750

NHF₂

difluoramine

751

NHCl₂

dichloroamine

752

SiH₂F₂

difluorosilane

753

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

754

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

755

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

756

CH₂FI

fluoroiodomethane

757

CH₂Br₂

dibromomethane

¹A₁

C_2v

758

CH₂I₂

Diiodomethane

759

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

760

CH₃MgBr

Methyl Magnesium Bromide

761

C₂H₃I

Vinyl iodide

762

CH₂FOH

fluoromethanol

763

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

764

CHClCH₃

1-chloroethyl radical

²A

C₁

765

C₂H₅I

Ethyl iodide

766

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

767

XeF₂

Xenon difluoride

768

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

769

C₄

Carbon tetramer

³Σ_g

D_∞h

770

C₄

Carbon tetramer

771

C₄H₂

Diacetylene

¹Σ_g

D_∞h

772

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

773

C₄H₄

cyclobutadiene

¹A_g

D_2h

774

C₄H₄

Tetrahedrane

775

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

776

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

777

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

778

C₄H₈

methylcyclopropane

¹A^'

C_s

779

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

780

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

781

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

782

Li₃N

trilithium nitride

¹A^'

D_3h

783

Li₃N

trilithium nitride

¹A₁

C_3v

784

C₂N₂

Cyanogen

¹Σ_g

D_∞h

785

As₄

Arsenic tetramer

¹A₁

T_d

786

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

787

H₂CNCN

cyanamide, methylene

788

HNCCNH

Ethenediimine

789

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

790

CH₃N₃

methyl azide

¹A^'

C_s

791

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

792

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

793

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

794

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

795

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

796

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

797

H₂NCHCHNH₂

diaminoethylene

798

CH₇N₃

triaminomethane

799

C₄H₈

cyclobutane

¹A₁

D_2d

800

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

801

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

802

N(SiH₃)₃

trisilylamine

803

(CH₃)₃NH⁺

protonated trimethyl amine

804

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

805

C₃O

Tricarbon monoxide

¹Σ

C_∞v

806

ONNO

NO dimer

¹A₁

cis C2V

807

S₂N₂

Disulfur dinitride

¹A_G

D_2h

808

CS₃^--

Carbonotrithioate

809

NO₃^-

nitrate anion

¹A₁^'

D_3h

810

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

811

SO₃

Sulfur trioxide

¹A₁^'

D_3h

812

SeO₃

selenium trioxide

¹A₁^'

D_3h

813

S₄

Sulfur tetramer

814

S₄

Sulfur tetramer

815

S₄

Sulfur tetramer

816

NH₂NO₂

nitramide

¹A^'

C_s

817

C₃H₂O

Propadienal

818

C₃H₂O

Propadienal

819

H₂SO₃

Sulfurous acid

¹A^'

C_s

820

CH₃NCO

methylisocyante

821

HOCH₂CN

cyanomethanol

822

CH₃NO₂

Methane, nitro-

¹A^'

C_s

823

NH₂COOH

Carbamic acid

¹A^'

C_s

824

NH₂COOH

Carbamic acid

¹A

C₁

825

H₃AlO₃

Aluminum hydroxide

826

NH₂CONH₂

Urea

¹A

C₂

827

NH₂CONH₂

Urea

¹A^'

C_s

828

NH₂CONH₂

Urea

¹A₁

C_2v

829

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

830

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

831

CH₃COCH₂

Acetonyl radical

²A^"

C_s

832

CH₂C(OH)NH₂

1-amino vinyl alchohol

833

CH₃C(OH)=NH

Ethaninidic acid

834

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

835

HCONHCH₃

N-methylformamide

¹A^'

CS cis

836

CH₃CSNH₂

Ethanethioamide

837

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

838

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

839

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

840

C₃H₅OH

Cyclopropanol

¹A

C₁

841

C₃H₆O

2-Propen-1-ol

¹A

C₁

842

C₃H₆O

Acetone enol

¹A^'

C_s

843

C₃H₆O

Oxetane

¹A₁

C_2v

844

C₃H₆O

Oxetane

¹A^'

C_s

845

CH₃CH₂CHO

Propanal

¹A^'

C_s

846

CH₃COCH₃^-

acetone anion

²A^'

C_s

847

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

848

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

849

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

850

Li₂F₂

Lithium fluoride dimer

851

FNO₂

Nitryl fluoride

¹A₁

C_2v

852

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

853

ClONO

chlorine nitrite

¹A^'

CS cis

854

CF₂O⁺

Carbonic difluoride cation

855

Cl₂CS

Thiophosgene

¹A₁

C_2v

856

BF₃

Borane, trifluoro-

¹A^'

D_3h

857

BF₃⁺

boron trifluoride cation

²B₂

C_2v

858

BF₃⁺

boron trifluoride cation

859

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

860

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

861

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

862

BCl₃⁺

Boron Trichloride cation

863

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

864

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

865

BBr₃

Boron tribromide

¹A₁^'

D_3h

866

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

867

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

868

CF₂Cl

difluorochloromethyl radical

869

SiF₃

Silicon trifluoride radical

²A₁

C_3v

870

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

871

CFCl₂

dichlorofluoromethyl radical

872

CBr₃

tribromomethyl radical

873

ClO₂F

Chloryl fluoride

¹A^'

C_s

874

F₂SO

Thionyl Fluoride

¹A^'

C_s

875

ClOOCl

Dichlorine dioxide

¹A

C₂

876

SSCl₂

Thiothionyl chloride

877

NCl₃

nitrogen trichloride

¹A₁

C_3v

878

AsCl₃

Arsenous trichloride

¹A₁

C_3v

879

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

880

PBr₃

Phosphorus tribromide

¹A₁

C_3v

881

NI₃

Nitrogen triiodide

882

SF₃

Sulfur trifluoride

²A^'

C_s

883

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

884

ClF₃

Chlorine trifluoride

¹A₁

C_2v

885

HClO₃

Chloric Acid

¹A^'

C_s

886

HClO₃

Chloric Acid

¹A

C₁

887

SiHF₃

trifluorosilane

888

CDCl₃

trichloromethane-d

¹A₁

C_3v

889

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

890

CHFClBr

fluorochlorobromomethane

¹A

C₁

891

CHBr₂F

dibromofluoromethane

892

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

893

AsF₃H⁺

Arsenic trifluoride, protonated

894

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

895

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

896

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

897

CHBrCHBr

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

898

CHBrCHBr

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

899

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

900

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

901

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

902

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

903

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

904

CH₂BrCH₂Cl

1-bromo-2-chloroethane

905

CH₂CHCH₂F

Allyl Fluoride

906

CH₃CHCHF

trans-1-Fluoro-1-propene

907

CH₂FCH₂OH

2-fluoroethanol

908

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

909

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

910

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

911

CH₂FCH₂CH₃

1-Fluoropropane

912

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

913

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

914

B₅H₉

pentaborane9

915

C₅H₄

pentatetraene

916

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

917

C₅H₆

Propellane

¹A₁

D_3h

918

C₅H₈

Bicyclo[1.1.1]pentane

919

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

920

CH₂N₄

1H-Tetrazole

¹A^'

C_s

921

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

922

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

923

C₄H₄N

pyrrolide radical

²A₂

C_2v

924

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

925

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

926

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

927

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

928

C₄H₅N

Pyrrole

¹A₁

C_2v

929

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

930

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

931

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

932

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

933

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

934

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

935

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

936

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

937

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

938

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

939

ONONO

Nitrosyl nitrite

¹A₁

C_2v

940

HOONO₂

peroxy nitric acid

¹A

C₁

941

HSO₄^-

bisulfate anion

¹A^'

C_s

942

C₃H₂O₂

Propiolic acid

¹A^'

C_s

943

CHOOCHO

diformyl ether

944

H₂SeO₄

Selenic acid

¹A

C₂

945

C₃H₃NO

Oxazole

¹A^'

C_s

946

C₃H₃NS

Thiazole

947

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

948

C₄H₄Se

selenophene

949

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

950

HOCHCCHOH

allenediol

¹A

C₂

951

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

952

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

953

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

954

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

955

CH₂CHSCHCH₂

Divinyl sulfide

956

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

957

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

958

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

959

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

960

C₄H₁₀O

1-Butanol

¹A^'

C_s

961

C₄H₁₀O

Methyl propyl ether

¹A

C₁

962

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

963

C₄H₉SH

1-Butanethiol

964

BrONO₂

Bromine nitrate

¹A^'

C_s

965

TiF₄

Titanium tetrafluoride

¹A₁

T_d

966

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

967

CBrCl₂F

bromodichlorofluoromethane

968

CBr₂ClF

dibromochlorofluoromethane

969

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

970

CFBr₃

fluorotribromomethane

¹A₁

C_3v

971

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

972

CBr₄

Carbon tetrabromide

¹A₁

T_d

973

CI₄

tetraiodomethane

974

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

975

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

976

SeF₄

Selenium tetrafluoride

977

CF₃OH

trifluoromethanol

¹A^'

C_s

978

CH₂ClCCCl

1,3-dichloropropyne

979

CHCl₂CCH

3,3-dichloropropyne

980

CHCl₂CHO

dichloroacetaldehyde

981

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

982

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

983

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

984

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

985

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

986

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

987

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

988

XeF₄

Xenon tetrafluoride

989

C₂H₂N₂O

Furazan

990

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

991

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

992

C₆H₂

hexatriyne

¹Σ_g

D_∞h

993

C₆H₅^-

phenyl anion

¹A₁

C_2v

994

C₆H₆

Prismane

995

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

996

C₆H₆

Benzvalene

¹A₁

C_2v

997

C₆H₆

Dewar Benzene

998

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

999

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1000

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1001

C₆H₈

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

¹A^'

C_2h

1002

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1003

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1004

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1005

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1006

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1007

C₆H₁₂

hex-1-ene

¹A^'

C_s

1008

N₃P₃

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

1009

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1010

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1011

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1012

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1013

C₃H₂O₃

vinylene carbonate

1014

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1015

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1016

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1017

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1018

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1019

C₅H₆O

2H-Pyran

1020

C₅H₆O

Pentadienal

1021

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1022

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1023

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1024

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1025

C₅H₈O

Cyclopentanone

¹A

C₂

1026

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1027

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1028

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1029

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1030

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1031

C₄F₂

difluorobutadiyne

1032

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1033

C₂ClF₃

Ethene, chlorotrifluoro-

1034

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1035

CFClCClF

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

¹A_G

C_2h

1036

CFClCFCl

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

¹A₁

C_2v

1037

C₂Br₄

tetrabromoethene

1038

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1039

SiF₅^-

silicon pentafluoride anion

1040

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1041

SF₅

Sulfur pentafluoride

²A₁

C_4v

1042

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1043

IF₅

pentafluoroiodine

1044

CHFClCHClF

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

¹A_G

C_i

1045

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1046

CHFClCHFCl

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

¹A

C₂

1047

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1048

CHCl₂CHCl₂

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

1049

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1050

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1051

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1052

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1053

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1054

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1055

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1056

C₇H₁₄

cycloheptane

¹A

C₂

1057

CH(CN)₃

tricyanomethane

1058

C₆H₁₅N

triethylamine

¹A

C₃

1059

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1060

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1061

C₇H₁₀

Norbornene

1062

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1063

F₂CCCF₂

tetrafluoroallene

1064

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1065

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1066

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1067

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1068

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1069

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1070

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1071

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1072

C₈H₆

Calicene

¹A₁

C_2v

1073

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1074

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1075

S₄N₄

Tetrasulfur tetranitride

1076

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1077

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1078

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1079

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1080

C₆H₄Cl₂

1,4-dichlorobenzene

1081

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1082

C₉H₈

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

¹A₁

D_2d

1083

C₉H₂₀

Nonane

¹A₁

C_2v

1084

C(CN)₄

tetracyanomethane

¹A₁

T_d

1085

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1086

CH₃COC₆H₅

acetophenone

¹A

C₁

1087

C₃F₆

hexafluoropropene

1088

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1089

C₁₀H₈

Azulene

¹A₁

C_2v

1090

C₁₀H₁₀

bullvalene

1091

C₁₀H₂₂

Decane

¹A_G

C_2h

1092

C₁₂H₈

biphenylene

¹A_g

D_2h

1093

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH⁺	Potassium hydrogen cation	kh+
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Ge	Germanium atom	ge
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH	Methylidyne	ch
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	GeH₃	Germyl radical	geh3
63	CH₄⁺	Methane cation	ch4+
64	SiH₄⁺	Silane cation	sih4+
65	SnH₄	Stannane	snh4
66	N^-	Nitrogen atom anion	n-
67	P^-	Phosphorus atom anion	p-
68	P⁺	Phosphorus atom cation	p+
69	Sb	Antimony atom	sb
70	NH	Imidogen	nh
71	NH^-	Imidogen anion	nh-
72	NH⁺	imidogen cation	nh+
73	PH^-	phosphorus monohydride anion	ph-
74	PH⁺	phosphorus monohydride cation	ph+
75	AsH	Arsenic monohydride	ash
76	SbH	Antimony monohydride	sbh
77	ND₂	Amidogen-d2	nd2
78	NH₂^-	amino anion	nh2-
79	PH₂	Phosphino radical	ph2
80	PH₂^-	Phosphino anion	ph2-
81	PH₂⁺	Phosphino cation	ph2+
82	AsH₂	Arsenic dihydride	ash2
83	ND₃	Ammonia-d3	nd3
84	AsH₃⁺	Arsine cation	ash3+
85	SbH₃	Stibine	sbh3
86	AsH₄⁺	Arsonium	ash4+
87	O^-	Oxygen atom anion	o-
88	Cr	Chromium atom	cr
89	Te⁺	Tellurium atom cation	te+
90	DO	Hydroxyl-d	od
91	DS	Mercapto-d	ds
92	TeH	Telluryl radical	teh
93	D₂O	Deuterium oxide	d2o
94	D₂S	Hydrogen sulfide-d2	d2s
95	H₂Te	Hydrogen Telluride	h2te
96	Mn	Manganese atom	mn
97	I	Iodine atom	iodine
98	DF	Hydrofluoric acid-d	df
99	HF^-	hydrogen fluoride anion	hf-
100	HF⁺	hydrogen fluoride cation	hf+
101	DCl	Hydrochloric acid-d	dcl
102	HCl^-	hydrogen chloride anion	hcl-
103	HI	Hydrogen iodide	hi
104	HI⁺	Hydrogen iodide cation	hi+
105	H₂F⁺	dihydrogen fluoride cation	h2f+
106	H₂I⁺	Iodonium	h2i+
107	Ne^-	Neon atom anion	ne-
108	Ar^-	Argon atom anion	ar-
109	Ar⁺	Argon atom cation	ar+
110	Fe	Iron atom	fe
111	NeH⁺	neon hydrogen cation	neh+
112	Co	Cobalt atom	cobalt
113	Ni	Nickel atom	ni
114	Li₂^-	lithium diatomic anion	li2-
115	NaLi	lithium sodium	lina
116	NaLi^-	lithium sodium anion	lina-
117	NaLi⁺	lithium sodium cation	lina+
118	LiK	Lithium Potassium	lik
119	NaK	Sodium Potassium	nak
120	Cu₂	Copper diatomic	cu2
121	LiBe	Lithium Beryllium	libe
122	LiMg	Lithium magnesium	limg
123	NaBe	Sodium Beryllium	nabe
124	NaMg	Sodium Magnesium	namg
125	Be₂^-	Beryllium diatomic anion	be2-
126	Be₂⁺	Beryllium diatomic cation	be2+
127	Mg₂^-	magnesium diatomic anion	mg2-
128	Mg₂⁺	magnesium diatomic cation	mg2+
129	B₂^-	Boron diatomic anion	b2-
130	Al₂	Aluminum diatomic	al2
131	Al₂^-	aluminum diatomic anion	al2-
132	Al₂⁺	aluminum diatomic cation	al2+
133	BC^-	boron monocarbide anion	bc-
134	BC⁺	boron monocarbide cation	bc+
135	C₂^-	carbon diatomic anion	c2-
136	SiC^-	silicon monocarbide anion	sic-
137	SiC⁺	silicon monocarbide cation	sic+
138	Si₂	Silicon diatomic	si2
139	Si₂^-	silcon diatomic anion	si2-
140	Si₂⁺	silcon diatomic cation	si2+
141	GeC	Germanium monocarbide	gec
142	Ge₂	Germanium diatomic	ge2
143	C₂H⁺	Ethynyl cation	c2h+
144	ZnCH₂	Zinc methylene	znch2
145	CCH₂	vinylidene	vinylidene
146	Si₂H₂	disilyne	si2h2
147	CuCH₃	monomethyl copper	cuch3
148	ZnCH₃	Zinc monomethyl	znch3
149	CH₃CH	methylmethylene	ch3ch
150	CH₂SiH₂	silaethylene	ch2sih2
151	C₂H₅⁺	Ethyl cation	c2h5+
152	C₂H₆⁺	ethane cation	c2h6+
153	CH₃SiH₃	methyl silane	ch3sih3
154	GeH₃CH₃	methyl germane	geh3ch3
155	C₂H₇⁺	Ethane, protonated	c2h7+
156	LiN	Lithium Nitride	lin
157	LiN⁺	Lithium Nitride cation	lin+
158	BeN^-	Beryllium mononitride anion	ben-
159	BeN⁺	Beryllium mononitride cation	ben+
160	BN^-	boron nitride anion	bn-
161	AlN^-	aluminum mononitride anion	aln-
162	AlN⁺	aluminum mononitride cation	aln+
163	BN⁺	boron nitride cation	bn+
164	AlN	Aluminum nitride	aln
165	CN⁺	Cyano cation	cn+
166	CP	Carbon monophosphide	cp
167	CP^-	carbon monophosphide anion	cp-
168	CP⁺	carbon monophosphide cation	cp+
169	SiN	Silicon nitride	sin
170	SiN^-	silicon mononitride anion	sin-
171	SiN⁺	silicon mononitride cation	sin+
172	SiP^-	Silicon monophosphide anion	sip-
173	SiP⁺	Silicon monophosphide cation	sip+
174	TiN	Titanium mononitride	tin
175	PN	Phosphorus mononitride	pn
176	PN^-	phosphorus nitride anion	pn-
177	PN⁺	phosphorus nitride cation	pn+
178	P₂^-	phosphorus diatomic anion	p2-
179	P₂⁺	phosphorus diatomic cation	p2+
180	SbN	Antimony nitride	sbn
181	As₂	Arsenic diatomic	as2
182	HNB	hydrogen nitrogen boron	hnb
183	HNC	hydrogen isocyanide	hnc
184	HCN^-	Hydrogen cyanide anion	hcn-
185	HCP	Phosphaethyne	hcp
186	HCP⁺	Phosphaethyne cation	hcp+
187	NNH	Dinitrogen monohydride	nnh
188	HPO	Hydrogen phosphorus oxide	hpo
189	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
190	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
191	H₂CN⁺	hydrocyanonium cation	h2cn+
192	HCNH⁺	N-protonated HCN	hcnh+
193	H₂NN	Isodiazene	h2nn
194	P₂H₄	Diphosphine	p2h4
195	CH₃PH₂	Methyl phosphine	ch3ph2
196	CH₃NH₃⁺	protonated methylamine	ch3nh3+
197	LiO^-	lithium oxide anion	lio-
198	LiO⁺	lithium oxide cation	lio+
199	NaO^-	sodium oxide anion	nao-
200	NaO⁺	sodium oxide cation	nao+
201	CuO	Copper Monoxide	cuo
202	LiSe	Lithium monoselenide	lise
203	BeO^-	Beryllium monoxide anion	beo-
204	BeS	beryllium sulfide	bes
205	MgO	magnesium oxide	mgo
206	MgO^-	magnesium oxide anion	mgo-
207	MgO⁺	magnesium oxide cation	mgo+
208	MgS	magnesium sulfide	mgs
209	MgS^-	magnesium sulfide anion	mgs-
210	MgS⁺	magnesium sulfide cation	mgs+
211	ZnO	zinc monoxide	zno
212	ZnS	Zinc sulfide	zns
213	BeS^-	Beryllium monosulfide anion	bes-
214	BeS⁺	Beryllium monosulfide cation	bes+
215	BO^-	boron monoxide anion	bo-
216	AlO	Aluminum monoxide	alo
217	AlO^-	Aluminum monoxide anion	alo-
218	AlO⁺	aluminum monoxide cation	alo+
219	BS	boron sulfide	bs
220	BS^-	boron monosulfide anion	bs-
221	BS⁺	boron monosulfide cation	bs+
222	AlS	Aluminum sulfide	als
223	AlS^-	aluminum monosulfide anion	als-
224	AlS⁺	aluminum monosulfide cation	als+
225	GaS	Gallium monosulfide	gas
226	BO⁺	boron monoxide cation	bo+
227	CS	carbon monosulfide	cs
228	CS^-	carbon monosulfide anion	cs-
229	CS⁺	carbon monosulfide cation	cs+
230	SiO	Silicon monoxide	sio
231	SiO^-	silicon monoxide anion	sio-
232	SiO⁺	silicon monoxide cation	sio+
233	SiS	silicon monosulfide	sis
234	SiS^-	silicon monosulfide anion	sis-
235	SiS⁺	silicon monosulfide cation	sis+
236	CSe	Carbon monoselenide	cse
237	CSe^-	Carbon monoselenide anion	cse-
238	CSe⁺	Carbon monoselenide cation	cse+
239	GeSe	Germanium monoselenide	gese
240	NS⁺	nitrogen sulfide cation	ns+
241	PO^-	phosphorus monoxide anion	po-
242	PO⁺	phosphorus monoxide cation	po+
243	PS^-	phosphorus monosulfide anion	ps-
244	PS⁺	phosphorus monosulfide cation	ps+
245	AsO	Arsenic monoxide	aso
246	O₂^--	dioxygen dianion	o2--
247	SO^-	sulfur monoxide anion	so-
248	S₂^-	sulfur diatomic anion	s2-
249	S₂⁺	sulfur diatomic cation	s2+
250	SeO^-	selenium monoxide anion	seo-
251	SeO⁺	selenium monoxide cation	seo+
252	SeS	Selenium monosulfide	ses
253	SeS^-	selenium monosulfide anion	ses-
254	SeS⁺	selenium monosulfide cation	ses+
255	TeO	Tellurium monoxide	teo
256	Se₂	Selenium diatomic	se2
257	Se₂^-	selenium diatomic anion	se2-
258	Se₂⁺	selenium diatomic cation	se2+
259	Te₂	Tellurium diatomic	te2
260	NaOH	sodium hydroxide	naoh
261	MgOH	magnesium hydroxide	mgoh
262	CaOH	Calcium monohydroxide	caoh
263	HBS	hydrogen boron sulfide	hbs
264	HCO	Formyl radical	hco
265	HCO⁺	Formyl cation	hco+
266	HCS	Thioformyl radical	hcs
267	HCS^-	Thioformyl anion	hcs-
268	HCS⁺	Thioformyl cation	hcs+
269	HNO	Nitrosyl hydride	hno
270	HNO^-	Nitrosyl hydride anion	hno-
271	HNS	Sulfur imide	hns
272	HNS^-	Sulfur imide anion	hns-
273	HO₂^-	Hydroperoxy anion	ho2-
274	H₂CSe	Selenoformaldehyde	h2cse
275	H₂Se₂	hydrogen diselenide	h2se2
276	CH₃O	Methoxy radical	ch3o
277	CH₃S	thiomethoxy	ch3s
278	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
279	CH₃SeH	Methane selenol	ch3seh
280	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
281	H₂ONH₃	Water Ammonia Dimer	h2onh3
282	LiCl^-	lithium chloride anion	licl-
283	LiCl⁺	lithium chloride cation	licl+
284	NaF^-	sodium fluoride anion	naf-
285	KF	Potassium Fluoride	kf
286	NaCl^-	sodium chloride anion	nacl-
287	NaCl⁺	sodium chloride cation	nacl+
288	KCl	Potassium Chloride	kcl
289	CuF	Copper monofluoride	cuf
290	LiBr^-	lithium bromide anion	libr-
291	LiBr⁺	lithium bromide cation	libr+
292	CuCl	Copper monochloride	cucl
293	NaBr	Sodium Bromide	nabr
294	NaBr^-	sodium bromide anion	nabr-
295	NaBr⁺	sodium bromide cation	nabr+
296	KBr	Potassium Bromide	kbr
297	KI	Potassium Iodide	ki
298	LiF^-	lithium fluoride anion	lif-
299	BeF	Beryllium monofluoride	bef
300	BeF⁺	Beryllium monofluoride cation	bef+
301	BeCl	beryllium monochloride	becl
302	MgF	Magnesium monofluoride	mgf
303	MgF^-	magnesium fluoride anion	mgf-
304	CaF	Calcium monofluoride	caf
305	MgCl	magnesium monochloride	mgcl
306	MgCl^-	magnesium monochloride anion	mgcl-
307	MgCl⁺	magnesium monochloride cation	mgcl+
308	CaCl	calcium monochloride	cacl
309	ZnF^-	Zinc monofluoride anion	znf-
310	ZnF⁺	Zinc monofluoride cation	znf+
311	ZnCl	Zinc monochloride	zncl
312	BeCl^-	beryllium monochloride anion	becl-
313	BeCl⁺	beryllium monochloride cation	becl+
314	BF^-	Boron monofluoride anion	bf-
315	BF⁺	Boron monofluoride cation	bf+
316	AlF	Aluminum monofluoride	alf
317	AlF^-	Aluminum monofluoride anion	alf-
318	AlF⁺	Aluminum monofluoride cation	alf+
319	BCl	boron monochloride	bcl
320	BCl^-	boron monochloride anion	bcl-
321	BCl⁺	boron monochloride cation	bcl+
322	AlCl^-	aluminum monochloride anion	alcl-
323	AlCl⁺	aluminum monochloride cation	alcl+
324	AlI	Aluminum monoiodide	ali
325	GaBr	Gallium monobromide	gabr
326	CF^-	carbon monofluoride anion	cf-
327	CF⁺	carbon monofluoride cation	cf+
328	CCl	carbon monochloride	ccl
329	CCl^-	carbon monochloride anion	ccl-
330	CCl⁺	carbon monochloride cation	ccl+
331	SiCl	Clorosilylidyne	sicl
332	SiCl^-	silicon monochloride anion	sicl-
333	SiCl⁺	silicon monochloride cation	sicl+
334	GeF	Germanium monofluoride	gef
335	GeCl	Germanium monochloride	gecl
336	NF	nitrogen fluoride	nf
337	NF^-	nitrogen monofluorine anion	nf-
338	NF⁺	nitrogen monofluoirde cation	nf+
339	NCl^-	nitrogen monochloride anion	ncl-
340	NCl⁺	nitrogen monochloride cation	ncl+
341	PF	phosphorus monofluoride	pf
342	PF^-	phosphorus monofluoride anion	pf-
343	PF⁺	phosphorus monofluoride cation	pf+
344	PCl	phosphorus chloride	pcl
345	PCl^-	phosphorus monochloride anion	pcl-
346	PCl⁺	phosphorus monochloride cation	pcl+
347	SbF	Antimony monofluoride	sbf
348	SbCl	Antimony monochloride	sbcl
349	FO^-	flourine oxide anion	fo-
350	FO⁺	fluorine monoxide cation	fo+
351	ClO	Monochlorine monoxide	clo
352	ClO^-	chlorine monoxide anion	clo-
353	ClO⁺	chlorine monoxide cation	clo+
354	SF^-	sulfur monofluoride anion	sf-
355	SF⁺	sulfur monofluoride cation	sf+
356	SCl^-	sulfur monochloride anion	scl-
357	SCl⁺	sulfur monochloride cation	scl+
358	BrO⁺	Bromine monoxide cation	bro+
359	SBr	Sulfur monobromide radical	sbr
360	SBr⁺	Sulfur monobromide cation	sbr+
361	SeBr	Selenium monobromide	sebr
362	ClF^-	clorine monofluoride anion	clf-
363	BrF^-	bromine fluoride anion	brf-
364	BrF⁺	bromine fluoride cation	brf+
365	BrCl^-	bromine chloride anion	brcl-
366	BrCl⁺	bromine chloride cation	brcl+
367	IF	Iodine monofluoride	if
368	ICl	Iodine monochloride	icl
369	IBr	Iodine monobromide	ibr
370	I₂	Iodine diatomic	i2
371	HSiF	fluorosilylene	hsif
372	HSiCl	Chlorosilylene	hsicl
373	HSiBr	monobromosilylene	hsibr
374	CHBr	bromomethylene	chbr
375	HOF	Hypofluorous acid	hfo
376	DOCl	Hypochlorous acid-d	docl
377	HOI	Hypoiodous acid	hoi
378	FHF	Hydrogen difluoride	fhf
379	FHF^-	Hydrogen difluoride anion	fhf-
380	NH₂F	monofluoroamine	nh2f
381	H₂F₂	Hydrogen fluoride dimer	h2f2
382	CH₃Cl⁺	Methyl chloride cation	ch3cl+
383	SiH₃F	monofluorosilane	sih3f
384	GeH₃F	monofluorogermane	geh3f
385	GeH₃Cl	monochlorogermane	geh3cl
386	CH₃I	methyl iodide	ch3i
387	SiH₃I	Silyl Iodide	sih3i
388	Ne₂	Neon diatomic	ne2
389	C₃⁺	carbon trimer cation	c3+
390	SiC₂	Silicon dicarbide	sic2
391	C₃H₃	Propargyl radical	propargyl
392	C₃H₃^-	Propargyl anion	c3h3-
393	C₃H₃⁺	cyclopropenyl cation	cpr+
394	C₃H₃⁺	Propargyl cation	c3h3+
395	CH₂CCH₂	allene	allene
396	C₃H₅⁺	Allyl cation	allyl+
397	Zn(CH₃)₂	dimethyl zinc	dmz
398	SiH₂(CH₃)₂	dimethylsilane	dms
399	CuCN	Copper cyanide	cucn
400	AlCN	Aluminum monocyanide	alcn
401	AlNC	Aluminum isocyanide	alnc
402	CNN	Diazocarbene	cnn
403	N₃^-	azide anion	n3-
404	HCNN	diazomethyl radical	hcnn
405	HN₃	hydrogen azide	hn3
406	CH₂N₂	diazirine	ch2n2
407	CH₂NN	diazomethane	ch2nn
408	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
409	CH₃CN⁺	Acetonitrile cation	ch3cn+
410	CH₃NC	methyl isocyanide	ch3nc
411	NHCHNH₂	aminomethanimine	cn2h4
412	C₂H₅N	Aziridine	c2h5n
413	CH₂CHNH₂	aminoethene	aminoethene
414	CH₂NCH₃	N-methylmethanimine	nmm
415	NH₂BHNH₂	diaminoborane	nh2bhnh2
416	CH₃NHCH₃	Dimethylamine	ch3nhch3
417	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
418	Li₂O⁺	dilithium oxide cation	li2o+
419	LiO₂	Lithium dioxide	lio2
420	CNO^-	fulminate	cno-
421	NCO^-	cyanate	nco-
422	SCN	thiocyanato radical	scn
423	SCN^-	thiocyanide anion	scn-
424	BO₂	Boron dioxide	bo2
425	BO₂^-	Boron dioxide anion	bo2-
426	BO₂⁺	Boron dioxide cation	bo2+
427	N₂O⁺	Nitrous oxide cation	n2o+
428	CO₂^-	Carbon dioxide anion	co2-
429	OCS⁺	Carbonyl sulfide cation	cos+
430	SiO₂	silicon dioxide	sio2
431	CS₂⁺	Carbon disulfide cation	cs2+
432	GeO₂	Germanium dioxide	geo2
433	SCTe	Carbon sulfide Telluride	scte
434	NO₂^-	Nitrogen dioxide anion	no2-
435	PO₂	Phosphorus dioxide	po2
436	PO₂^-	Phosphorus dioxide anion	po2-
437	PO₂⁺	Phosphorus dioxide cation	po2+
438	O₃^-	Ozone anion	o3-
439	O₃⁺	Ozone cation	o3+
440	SO₂^-	Sulfur dioxide anion	so2-
441	SO₂⁺	Sulfur dioxide cation	so2+
442	SSO	Disulfur monoxide	sso
443	S₃^-	Sulfur trimer anion	s3-
444	TeO₂	Tellurium Dioxide	teo2
445	CS₂H⁺	Carbon disulfide, protonated	cs2h+
446	HNCO	Isocyanic acid	hnco
447	HOCN	cyanic acid	hocn
448	HCO₂^-	formate anion	hco2-
449	HNNO	nitrosoazane	hnno
450	HOCO⁺	Hydrocarboxyl cation	hoco+
451	HNO₂	Nitrous acid	hno2
452	HNO₂⁺	nitrous acid cation	hno2+
453	CH₂CO⁺	Ketene cation	ch2co+
454	HCCOH	ethynol	hccoh
455	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
456	CH₂O₂	Dioxirane	diox
457	CH₂CHO	Vinyloxy radical	ch2cho
458	CH₃CO	Acetyl radical	ch3co
459	CH₃CO^-	Acetyl anion	ch3co-
460	CH₃CO⁺	acetyl cation	ch3co+
461	CH₂OOH	CH2OOH radical	ch2ooh
462	CH₃OO	methylperoxy radical	ch3oo
463	CH₃OO^-	methylperoxy anion	ch3oo-
464	CH₃OO⁺	methylperoxy cation	ch3oo+
465	CH₂CHOH	ethenol	ch2choh
466	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
467	CH₃OOH	Methyl peroxide	ch3ooh
468	H₂OH₂CO	water formaldehyde dimer	h2oh2co
469	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
470	CH₃CH₂O	Ethoxy radical	ethoxy
471	CH₃OCH₂	methoxymethyl radical	ch3och2
472	CH₃CH₂OH	Ethanol	etoh
473	CH₃OCH₃	Dimethyl ether	meome
474	CH₃SCH₃	Dimethyl sulfide	mesme
475	CH₃OHH₂O	methanol water dimer	ch3ohh2o
476	H₂OCH₃OH	water methanol dimer	h2och3oh
477	ZnF₂	Zinc difluoride	znf2
478	FCN	Cyanogen fluoride	fcn
479	ClCN	chlorocyanogen	clcn
480	FBO	Boron monofluoride monoxide	fbo
481	MgCl₂	Magnesium dichloride	mgcl2
482	ZnCl₂	Zinc dichloride	zncl2
483	BeBr₂	Beryllium bromide	bebr2
484	CaF₂	Calcium difluoride	caf2
485	FNO	Nitrosyl fluoride	fno
486	ClNO	Nitrosyl chloride	clno
487	BrNO	Nitrosyl bromide	brno
488	CF₂^-	Difluoromethylene anion	cf2-
489	CF₂⁺	Difluoromethylene cation	cf2+
490	SiF₂	Silicon difluoride	sif2
491	CCl₂	dichloromethylene	ccl2
492	CCl₂^-	dichloromethylene anion	ccl2-
493	CCl₂⁺	dichloromethylene cation	ccl2+
494	SiCl₂	Dichlorosilylene	sicl2
495	GeCl₂	Germanium dichloride	gecl2
496	FOO	Dioxygen monofluoride radical	foo
497	FOO⁺	Fluorine dioxide cation	foo+
498	ClOO	chloroperoxy radical	cloo
499	ClOO⁺	chloroperoxy cation	cloo+
500	OClO	Chlorine dioxide	oclo

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

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+

Germanium atom

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

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+

AsH

Arsenic monohydride

ash

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

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

O^-

Oxygen atom anion

Chromium 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

Hydrofluoric acid-d

HF^-

hydrogen fluoride anion

hf-

100

HF⁺

hydrogen fluoride cation

hf+

101

DCl

Hydrochloric acid-d

dcl

102

HCl^-

hydrogen chloride anion

hcl-

103

Hydrogen iodide

104

HI⁺

Hydrogen iodide cation

hi+

105

H₂F⁺

dihydrogen fluoride cation

h2f+

106

H₂I⁺

Iodonium

h2i+

107

Ne^-

Neon atom anion

ne-

108

Ar^-

Argon atom anion

ar-

109

Ar⁺

Argon atom cation

ar+

110

Iron atom

111

NeH⁺

neon hydrogen cation

neh+

112

Cobalt atom

cobalt

113

Nickel atom

114

Li₂^-

lithium diatomic anion

li2-

115

NaLi

lithium sodium

lina

116

NaLi^-

lithium sodium anion

lina-

117

NaLi⁺

lithium sodium cation

lina+

118

LiK

Lithium Potassium

lik

119

NaK

Sodium Potassium

nak

120

Cu₂

Copper diatomic

cu2

121

LiBe

Lithium Beryllium

libe

122

LiMg

Lithium magnesium

limg

123

NaBe

Sodium Beryllium

nabe

124

NaMg

Sodium Magnesium

namg

125

Be₂^-

Beryllium diatomic anion

be2-

126

Be₂⁺

Beryllium diatomic cation

be2+

127

Mg₂^-

magnesium diatomic anion

mg2-

128

Mg₂⁺

magnesium diatomic cation

mg2+

129

B₂^-

Boron diatomic anion

b2-

130

Al₂

Aluminum diatomic

al2

131

Al₂^-

aluminum diatomic anion

al2-

132

Al₂⁺

aluminum diatomic cation

al2+

133

BC^-

boron monocarbide anion

bc-

134

BC⁺

boron monocarbide cation

bc+

135

C₂^-

carbon diatomic anion

c2-

136

SiC^-

silicon monocarbide anion

sic-

137

SiC⁺

silicon monocarbide cation

sic+

138

Si₂

Silicon diatomic

si2

139

Si₂^-

silcon diatomic anion

si2-

140

Si₂⁺

silcon diatomic cation

si2+

141

GeC

Germanium monocarbide

gec

142

Ge₂

Germanium diatomic

ge2

143

C₂H⁺

Ethynyl cation

c2h+

144

ZnCH₂

Zinc methylene

znch2

145

CCH₂

vinylidene

146

Si₂H₂

disilyne

si2h2

147

CuCH₃

monomethyl copper

cuch3

148

ZnCH₃

Zinc monomethyl

znch3

149

CH₃CH

methylmethylene

ch3ch

150

CH₂SiH₂

silaethylene

ch2sih2

151

C₂H₅⁺

Ethyl cation

c2h5+

152

C₂H₆⁺

ethane cation

c2h6+

153

CH₃SiH₃

methyl silane

ch3sih3

154

GeH₃CH₃

methyl germane

geh3ch3

155

C₂H₇⁺

Ethane, protonated

c2h7+

156

LiN

Lithium Nitride

lin

157

LiN⁺

Lithium Nitride cation

lin+

158

BeN^-

Beryllium mononitride anion

ben-

159

BeN⁺

Beryllium mononitride cation

ben+

160

BN^-

boron nitride anion

bn-

161

AlN^-

aluminum mononitride anion

aln-

162

AlN⁺

aluminum mononitride cation

aln+

163

BN⁺

boron nitride cation

bn+

164

AlN

Aluminum nitride

aln

165

CN⁺

Cyano cation

cn+

166

Carbon monophosphide

167

CP^-

carbon monophosphide anion

cp-

168

CP⁺

carbon monophosphide cation

cp+

169

SiN

Silicon nitride

sin

170

SiN^-

silicon mononitride anion

sin-

171

SiN⁺

silicon mononitride cation

sin+

172

SiP^-

Silicon monophosphide anion

sip-

173

SiP⁺

Silicon monophosphide cation

sip+

174

TiN

Titanium mononitride

tin

175

Phosphorus mononitride

176

PN^-

phosphorus nitride anion

pn-

177

PN⁺

phosphorus nitride cation

pn+

178

P₂^-

phosphorus diatomic anion

p2-

179

P₂⁺

phosphorus diatomic cation

p2+

180

SbN

Antimony nitride

sbn

181

As₂

Arsenic diatomic

as2

182

HNB

hydrogen nitrogen boron

hnb

183

HNC

hydrogen isocyanide

hnc

184

HCN^-

Hydrogen cyanide anion

hcn-

185

HCP

Phosphaethyne

hcp

186

HCP⁺

Phosphaethyne cation

hcp+

187

NNH

Dinitrogen monohydride

nnh

188

HPO

Hydrogen phosphorus oxide

hpo

189

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

190

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

191

H₂CN⁺

hydrocyanonium cation

h2cn+

192

HCNH⁺

N-protonated HCN

hcnh+

193

H₂NN

Isodiazene

h2nn

194

P₂H₄

Diphosphine

p2h4

195

CH₃PH₂

Methyl phosphine

ch3ph2

196

CH₃NH₃⁺

protonated methylamine

ch3nh3+

197

LiO^-

lithium oxide anion

lio-

198

LiO⁺

lithium oxide cation

lio+

199

NaO^-

sodium oxide anion

nao-

200

NaO⁺

sodium oxide cation

nao+

201

CuO

Copper Monoxide

cuo

202

LiSe

Lithium monoselenide

lise

203

BeO^-

Beryllium monoxide anion

beo-

204

BeS

beryllium sulfide

bes

205

MgO

magnesium oxide

mgo

206

MgO^-

magnesium oxide anion

mgo-

207

MgO⁺

magnesium oxide cation

mgo+

208

MgS

magnesium sulfide

mgs

209

MgS^-

magnesium sulfide anion

mgs-

210

MgS⁺

magnesium sulfide cation

mgs+

211

ZnO

zinc monoxide

zno

212

ZnS

Zinc sulfide

zns

213

BeS^-

Beryllium monosulfide anion

bes-

214

BeS⁺

Beryllium monosulfide cation

bes+

215

BO^-

boron monoxide anion

bo-

216

AlO

Aluminum monoxide

alo

217

AlO^-

Aluminum monoxide anion

alo-

218

AlO⁺

aluminum monoxide cation

alo+

219

boron sulfide

220

BS^-

boron monosulfide anion

bs-

221

BS⁺

boron monosulfide cation

bs+

222

AlS

Aluminum sulfide

als

223

AlS^-

aluminum monosulfide anion

als-

224

AlS⁺

aluminum monosulfide cation

als+

225

GaS

Gallium monosulfide

gas

226

BO⁺

boron monoxide cation

bo+

227

carbon monosulfide

228

CS^-

carbon monosulfide anion

cs-

229

CS⁺

carbon monosulfide cation

cs+

230

SiO

Silicon monoxide

sio

231

SiO^-

silicon monoxide anion

sio-

232

SiO⁺

silicon monoxide cation

sio+

233

SiS

silicon monosulfide

sis

234

SiS^-

silicon monosulfide anion

sis-

235

SiS⁺

silicon monosulfide cation

sis+

236

CSe

Carbon monoselenide

cse

237

CSe^-

Carbon monoselenide anion

cse-

238

CSe⁺

Carbon monoselenide cation

cse+

239

GeSe

Germanium monoselenide

gese

240

NS⁺

nitrogen sulfide cation

ns+

241

PO^-

phosphorus monoxide anion

po-

242

PO⁺

phosphorus monoxide cation

po+

243

PS^-

phosphorus monosulfide anion

ps-

244

PS⁺

phosphorus monosulfide cation

ps+

245

AsO

Arsenic monoxide

aso

246

O₂^--

dioxygen dianion

o2--

247

SO^-

sulfur monoxide anion

so-

248

S₂^-

sulfur diatomic anion

s2-

249

S₂⁺

sulfur diatomic cation

s2+

250

SeO^-

selenium monoxide anion

seo-

251

SeO⁺

selenium monoxide cation

seo+

252

SeS

Selenium monosulfide

ses

253

SeS^-

selenium monosulfide anion

ses-

254

SeS⁺

selenium monosulfide cation

ses+

255

TeO

Tellurium monoxide

teo

256

Se₂

Selenium diatomic

se2

257

Se₂^-

selenium diatomic anion

se2-

258

Se₂⁺

selenium diatomic cation

se2+

259

Te₂

Tellurium diatomic

te2

260

NaOH

sodium hydroxide

naoh

261

MgOH

magnesium hydroxide

mgoh

262

CaOH

Calcium monohydroxide

caoh

263

HBS

hydrogen boron sulfide

hbs

264

HCO

Formyl radical

hco

265

HCO⁺

Formyl cation

hco+

266

HCS

Thioformyl radical

hcs

267

HCS^-

Thioformyl anion

hcs-

268

HCS⁺

Thioformyl cation

hcs+

269

HNO

Nitrosyl hydride

hno

270

HNO^-

Nitrosyl hydride anion

hno-

271

HNS

Sulfur imide

hns

272

HNS^-

Sulfur imide anion

hns-

273

HO₂^-

Hydroperoxy anion

ho2-

274

H₂CSe

Selenoformaldehyde

h2cse

275

H₂Se₂

hydrogen diselenide

h2se2

276

CH₃O

Methoxy radical

ch3o

277

CH₃S

thiomethoxy

ch3s

278

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

279

CH₃SeH

Methane selenol

ch3seh

280

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

281

H₂ONH₃

Water Ammonia Dimer

h2onh3

282

LiCl^-

lithium chloride anion

licl-

283

LiCl⁺

lithium chloride cation

licl+

284

NaF^-

sodium fluoride anion

naf-

285

Potassium Fluoride

286

NaCl^-

sodium chloride anion

nacl-

287

NaCl⁺

sodium chloride cation

nacl+

288

KCl

Potassium Chloride

kcl

289

CuF

Copper monofluoride

cuf

290

LiBr^-

lithium bromide anion

libr-

291

LiBr⁺

lithium bromide cation

libr+

292

CuCl

Copper monochloride

cucl

293

NaBr

Sodium Bromide

nabr

294

NaBr^-

sodium bromide anion

nabr-

295

NaBr⁺

sodium bromide cation

nabr+

296

KBr

Potassium Bromide

kbr

297

Potassium Iodide

298

LiF^-

lithium fluoride anion

lif-

299

BeF

Beryllium monofluoride

bef

300

BeF⁺

Beryllium monofluoride cation

bef+

301

BeCl

beryllium monochloride

becl

302

MgF

Magnesium monofluoride

mgf

303

MgF^-

magnesium fluoride anion

mgf-

304

CaF

Calcium monofluoride

caf

305

MgCl

magnesium monochloride

mgcl

306

MgCl^-

magnesium monochloride anion

mgcl-

307

MgCl⁺

magnesium monochloride cation

mgcl+

308

CaCl

calcium monochloride

cacl

309

ZnF^-

Zinc monofluoride anion

znf-

310

ZnF⁺

Zinc monofluoride cation

znf+

311

ZnCl

Zinc monochloride

zncl

312

BeCl^-

beryllium monochloride anion

becl-

313

BeCl⁺

beryllium monochloride cation

becl+

314

BF^-

Boron monofluoride anion

bf-

315

BF⁺

Boron monofluoride cation

bf+

316

AlF

Aluminum monofluoride

alf

317

AlF^-

Aluminum monofluoride anion

alf-

318

AlF⁺

Aluminum monofluoride cation

alf+

319

BCl

boron monochloride

bcl

320

BCl^-

boron monochloride anion

bcl-

321

BCl⁺

boron monochloride cation

bcl+

322

AlCl^-

aluminum monochloride anion

alcl-

323

AlCl⁺

aluminum monochloride cation

alcl+

324

AlI

Aluminum monoiodide

ali

325

GaBr

Gallium monobromide

gabr

326

CF^-

carbon monofluoride anion

cf-

327

CF⁺

carbon monofluoride cation

cf+

328

CCl

carbon monochloride

ccl

329

CCl^-

carbon monochloride anion

ccl-

330

CCl⁺

carbon monochloride cation

ccl+

331

SiCl

Clorosilylidyne

sicl

332

SiCl^-

silicon monochloride anion

sicl-

333

SiCl⁺

silicon monochloride cation

sicl+

334

GeF

Germanium monofluoride

gef

335

GeCl

Germanium monochloride

gecl

336

nitrogen fluoride

337

NF^-

nitrogen monofluorine anion

nf-

338

NF⁺

nitrogen monofluoirde cation

nf+

339

NCl^-

nitrogen monochloride anion

ncl-

340

NCl⁺

nitrogen monochloride cation

ncl+

341

phosphorus monofluoride

342

PF^-

phosphorus monofluoride anion

pf-

343

PF⁺

phosphorus monofluoride cation

pf+

344

PCl

phosphorus chloride

pcl

345

PCl^-

phosphorus monochloride anion

pcl-

346

PCl⁺

phosphorus monochloride cation

pcl+

347

SbF

Antimony monofluoride

sbf

348

SbCl

Antimony monochloride

sbcl

349

FO^-

flourine oxide anion

fo-

350

FO⁺

fluorine monoxide cation

fo+

351

ClO

Monochlorine monoxide

clo

352

ClO^-

chlorine monoxide anion

clo-

353

ClO⁺

chlorine monoxide cation

clo+

354

SF^-

sulfur monofluoride anion

sf-

355

SF⁺

sulfur monofluoride cation

sf+

356

SCl^-

sulfur monochloride anion

scl-

357

SCl⁺

sulfur monochloride cation

scl+

358

BrO⁺

Bromine monoxide cation

bro+

359

SBr

Sulfur monobromide radical

sbr

360

SBr⁺

Sulfur monobromide cation

sbr+

361

SeBr

Selenium monobromide

sebr

362

ClF^-

clorine monofluoride anion

clf-

363

BrF^-

bromine fluoride anion

brf-

364

BrF⁺

bromine fluoride cation

brf+

365

BrCl^-

bromine chloride anion

brcl-

366

BrCl⁺

bromine chloride cation

brcl+

367

Iodine monofluoride

368

ICl

Iodine monochloride

icl

369

IBr

Iodine monobromide

ibr

370

I₂

Iodine diatomic

371

HSiF

fluorosilylene

hsif

372

HSiCl

Chlorosilylene

hsicl

373

HSiBr

monobromosilylene

hsibr

374

CHBr

bromomethylene

chbr

375

HOF

Hypofluorous acid

hfo

376

DOCl

Hypochlorous acid-d

docl

377

HOI

Hypoiodous acid

hoi

378

FHF

Hydrogen difluoride

fhf

379

FHF^-

Hydrogen difluoride anion

fhf-

380

NH₂F

monofluoroamine

nh2f

381

H₂F₂

Hydrogen fluoride dimer

h2f2

382

CH₃Cl⁺

Methyl chloride cation

ch3cl+

383

SiH₃F

monofluorosilane

sih3f

384

GeH₃F

monofluorogermane

geh3f

385

GeH₃Cl

monochlorogermane

geh3cl

386

CH₃I

methyl iodide

ch3i

387

SiH₃I

Silyl Iodide

sih3i

388

Ne₂

Neon diatomic

ne2

389

C₃⁺

carbon trimer cation

c3+

390

SiC₂

Silicon dicarbide

sic2

391

C₃H₃

Propargyl radical

propargyl

392

C₃H₃^-

Propargyl anion

c3h3-

393

C₃H₃⁺

cyclopropenyl cation

cpr+

394

C₃H₃⁺

Propargyl cation

c3h3+

395

CH₂CCH₂

allene

396

C₃H₅⁺

Allyl cation

allyl+

397

Zn(CH₃)₂

dimethyl zinc

dmz

398

SiH₂(CH₃)₂

dimethylsilane

dms

399

CuCN

Copper cyanide

cucn

400

AlCN

Aluminum monocyanide

alcn

401

AlNC

Aluminum isocyanide

alnc

402

CNN

Diazocarbene

cnn

403

N₃^-

azide anion

n3-

404

HCNN

diazomethyl radical

hcnn

405

HN₃

hydrogen azide

hn3

406

CH₂N₂

diazirine

ch2n2

407

CH₂NN

diazomethane

ch2nn

408

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

409

CH₃CN⁺

Acetonitrile cation

ch3cn+

410

CH₃NC

methyl isocyanide

ch3nc

411

NHCHNH₂

aminomethanimine

cn2h4

412

C₂H₅N

Aziridine

c2h5n

413

CH₂CHNH₂

aminoethene

414

CH₂NCH₃

N-methylmethanimine

nmm

415

NH₂BHNH₂

diaminoborane

nh2bhnh2

416

CH₃NHCH₃

Dimethylamine

ch3nhch3

417

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

418

Li₂O⁺

dilithium oxide cation

li2o+

419

LiO₂

Lithium dioxide

lio2

420

CNO^-

fulminate

cno-

421

NCO^-

cyanate

nco-

422

SCN

thiocyanato radical

scn

423

SCN^-

thiocyanide anion

scn-

424

BO₂

Boron dioxide

bo2

425

BO₂^-

Boron dioxide anion

bo2-

426

BO₂⁺

Boron dioxide cation

bo2+

427

N₂O⁺

Nitrous oxide cation

n2o+

428

CO₂^-

Carbon dioxide anion

co2-

429

OCS⁺

Carbonyl sulfide cation

cos+

430

SiO₂

silicon dioxide

sio2

431

CS₂⁺

Carbon disulfide cation

cs2+

432

GeO₂

Germanium dioxide

geo2

433

SCTe

Carbon sulfide Telluride

scte

434

NO₂^-

Nitrogen dioxide anion

no2-

435

PO₂

Phosphorus dioxide

po2

436

PO₂^-

Phosphorus dioxide anion

po2-

437

PO₂⁺

Phosphorus dioxide cation

po2+

438

O₃^-

Ozone anion

o3-

439

O₃⁺

Ozone cation

o3+

440

SO₂^-

Sulfur dioxide anion

so2-

441

SO₂⁺

Sulfur dioxide cation

so2+

442

SSO

Disulfur monoxide

sso

443

S₃^-

Sulfur trimer anion

s3-

444

TeO₂

Tellurium Dioxide

teo2

445

CS₂H⁺

Carbon disulfide, protonated

cs2h+

446

HNCO

Isocyanic acid

hnco

447

HOCN

cyanic acid

hocn

448

HCO₂^-

formate anion

hco2-

449

HNNO

nitrosoazane

hnno

450

HOCO⁺

Hydrocarboxyl cation

hoco+

451

HNO₂

Nitrous acid

hno2

452

HNO₂⁺

nitrous acid cation

hno2+

453

CH₂CO⁺

Ketene cation

ch2co+

454

HCCOH

ethynol

hccoh

455

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

456

CH₂O₂

Dioxirane

diox

457

CH₂CHO

Vinyloxy radical

ch2cho

458

CH₃CO

Acetyl radical

ch3co

459

CH₃CO^-

Acetyl anion

ch3co-

460

CH₃CO⁺

acetyl cation

ch3co+

461

CH₂OOH

CH2OOH radical

ch2ooh

462

CH₃OO

methylperoxy radical

ch3oo

463

CH₃OO^-

methylperoxy anion

ch3oo-

464

CH₃OO⁺

methylperoxy cation

ch3oo+

465

CH₂CHOH

ethenol

ch2choh

466

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

467

CH₃OOH

Methyl peroxide

ch3ooh

468

H₂OH₂CO

water formaldehyde dimer

h2oh2co

469

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

470

CH₃CH₂O

Ethoxy radical

ethoxy

471

CH₃OCH₂

methoxymethyl radical

ch3och2

472

CH₃CH₂OH

Ethanol

etoh

473

CH₃OCH₃

Dimethyl ether

meome

474

CH₃SCH₃

Dimethyl sulfide

mesme

475

CH₃OHH₂O

methanol water dimer

ch3ohh2o

476

H₂OCH₃OH

water methanol dimer

h2och3oh

477

ZnF₂

Zinc difluoride

znf2

478

FCN

Cyanogen fluoride

fcn

479

ClCN

chlorocyanogen

clcn

480

FBO

Boron monofluoride monoxide

fbo

481

MgCl₂

Magnesium dichloride

mgcl2

482

ZnCl₂

Zinc dichloride

zncl2

483

BeBr₂

Beryllium bromide

bebr2

484

CaF₂

Calcium difluoride

caf2

485

FNO

Nitrosyl fluoride

fno

486

ClNO

Nitrosyl chloride

clno

487

BrNO

Nitrosyl bromide

brno

488

CF₂^-

Difluoromethylene anion

cf2-

489

CF₂⁺

Difluoromethylene cation

cf2+

490

SiF₂

Silicon difluoride

sif2

491

CCl₂

dichloromethylene

ccl2

492

CCl₂^-

dichloromethylene anion

ccl2-

493

CCl₂⁺

dichloromethylene cation

ccl2+

494

SiCl₂

Dichlorosilylene

sicl2

495

GeCl₂

Germanium dichloride

gecl2

496

FOO

Dioxygen monofluoride radical

foo

497

FOO⁺

Fluorine dioxide cation

foo+

498

ClOO

chloroperoxy radical

cloo

499

ClOO⁺

chloroperoxy cation

cloo+

500

OClO

Chlorine dioxide

oclo

501

OClO⁺

Chlorine dioxide cation

oclo+

502

ClS₂

Sulfur chloride

cls2

503

OBrO

Bromine dioxide radical

obro

504

NF₂

Difluoroamino radical

nf2

505

NF₂⁺

Difluoroamino cation

nf2+

506

PF₂⁺

Phosphorus difluoride cation

pf2+

507

F₂O

Difluorine monoxide

f2o

508

SF₂⁺

sulfur difluoride cation

sf2+

509

Cl₂O

Dichlorine monoxide

cl2o

510

SeF₂

Selenium difluoride

sef2

511

BrOCl

Bromine hypochlorite

brocl

512

SeCl₂

Selenium Dichloride

secl2

513

SBr₂

Sulfur dibromide

sbr2

514

SeBr₂

Selenium dibromide

sebr2

515

BrOBr

Bromine oxide

brobr

516

Br₃^-

tribromide anion

br3-

517

I₃^-

triiodide

i3-

518

HCCF

Fluoroacetylene

hccf

519

HCCF⁺

fluoroacetylene cation

hccf+

520

HFCO

formyl fluoride

hfco

521

COHCl

Formyl chloride

cohcl

522

COHBr

Formyl bromide

cohbr

523

BHF₂

Difluoroborane

bhf2

524

BHCl₂

Borane, dichloro-

bhcl2

525

CHF₂

difluoromethyl radical

chf2

526

HOClO

Chlorous acid

hoclo

527

CH₂F₂

Methane, difluoro-

ch2f2

528

CH₂FCl

fluorochloromethane

ch2fcl

529

CH₂ClI

chloroiodomethane

ch2cli

530

CH₂BrI

bromoiodomethane

ch2bri

531

CH₂CHF

Ethene, fluoro-

ch2chf

532

CH₂CHF⁺

fluoroethene cation

ch2chf+

533

C₂H₃Cl

Ethene, chloro-

ch2chcl

534

C₂H₃Br

vinyl bromide

c2h3br

535

CH₃OCl

methyl hypochlorite

ch3ocl

536

C₂H₅F

fluoroethane

c2h5f

537

CH₃CH₂Cl

Ethyl chloride

c2h5cl

538

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

539

C₂H₅Br

Ethyl bromide

etbr

540

C₄⁺

Carbon tetramer cation

c4+

541

C₂H₃CCH

1-Buten-3-yne

c2h3cch

542

H₂CCCCH₂

Butatriene

h2cccch2

543

C₄H₆

Cyclobutene

c822355

544

C₄H₆

Methylenecyclopropane

c6142730

545

CH₂CCHCH₃

1,2-Butadiene

butad12

546

CH₃CCCH₃

2-Butyne

c503173

547

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

548

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

549

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

550

B(CH₃)₃

trimethylborane

bme3

551

Al(CH₃)₃

trimethyl aluminum

tma

552

C(CH₃)₃

Tert-butyl radical

tbutyl

553

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

554

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

555

CH₃CH(CH₃)CH₃

Isobutane

isobutane

556

SiH(CH₃)₃

trimethylsilane

trimsi

557

C₂N₂⁺

Cyanogen cation

c2n2+

558

P₄

Phosphorus tetramer

559

HCCCN

Cyanoacetylene

hcccn

560

C₃H₃N

acrylonitrile

ch2chcn

561

C₂H₅CN

ethyl cyanide

c2h5cn

562

CH₅N₃

Guanidine

guanidine

563

CH₆N₃⁺

guanidinium

ch6n3+

564

C₃H₇N

Cyclopropylamine

cpram

565

C₃H₇N

Azetidine

azet

566

C₂H₈N₂

Ethylenediamine

ethdiam

567

CH₃NHNHCH₃

dimethyl hydrazine

dmh

568

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

569

N(CH₃)₃

Trimethylamine

trimeam

570

As(CH₃)₃

trimethyl arsine

tmas

571

Li₂O₂

dilithium dioxide

li2o2

572

Na₂O₂

disodium dioxide

na2o2

573

K₂O₂

dipotassium dioxide

k2o2

574

B₂O₂

Diboron dioxide

b2o2

575

CO₃^--

carbonate

co3--

576

NO₃

Nitrogen trioxide

no3

577

SO₃^-

Sulfur trioxide anion

so3-

578

SO₃^--

Sulfate dianion

so3--

579

SO₃⁺

Sulfur trioxide cation

so3+

580

TeO₃

Tellurium trioxide

teo3

581

HCO₃^-

bicarbonate anion

hco3-

582

HNO₃

Nitric acid

hno3

583

HSO₃

Hydroxysulfonyl radical

hso3

584

C₂H₂CO

cyclopropenone

c2h2co

585

HCCCHO

2-propynal

hcccho

586

C₂H₂O₂

Ethanedial

c2h2o2

587

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

588

H₂CO₃

Carbonic acid

h2co3

589

H₂CS₃

thiocarbonic acid

h2cs3

590

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

591

C₂H₃NO

Nitrosoethylene

c2h3no

592

CH₃COO^-

acetate anion

ch3coo-

593

CH₃ONO

Methyl nitrite

ch3ono

594

H₃BO₃

Boric acid

h3bo3

595

H₃CO₃⁺

carbonic acid, protonated

h3co3+

596

C₃H₄O

2-Propyn-1-ol

c107197

597

C₃H₄O

allenol

c9000071

598

C₃H₄O

Cyclopropanone

cpone

599

C₃H₄O

Methylketene

c6004440

600

CH₂CHCHO

Acrolein

c3h4o

601

NH₂CONH₂⁺

Urea cation

urea+

602

NH₂CSNH₂

Thiourea

thiourea

603

C₂H₄O₂

1,3-dioxetane

c2h4o2

604

CH₃COOH

Acetic acid

ch3cooh

605

CH₃OCHO

methyl formate

ch3ocho

606

CHOCH₂OH

hydroxy acetaldehyde

haa

607

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

608

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

609

HCOOHH₂O

Formic acid water dimer

hcoohh2o

610

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

611

CH₃CONH₂

Acetamide

acetamide

612

C₂H₅OO

ethylperoxy radical

c2h5oo

613

C₃H₆O

Propylene oxide

prox

614

CH₃COCH₃

Acetone

acetone

615

C₃H₆S

Thietane

thietane

616

C₃H₆S

Thiirane, methyl-

methiirane

617

C₂H₆O₂

1,2-Ethanediol

ethdiol

618

CH₃OOCH₃

dimethylperoxide

dmp

619

CH₃SOCH₃

Dimethyl sulfoxide

dmso

620

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

621

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

622

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

623

C₃H₇OH

1-Propanol

proh

624

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

625

C₃H₇SH

1-Propanethiol

prsh

626

CH₃CHSHCH₃

2-Propanethiol

isoprsh

627

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

628

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

629

Na₂F₂

Sodium Fluoride Dimer

na2f2

630

Na₂Cl₂

Disodium dichloride

na2cl2

631

C₂F₂

difluoroacetylene

c2f2

632

C₂Cl₂

dichloroacetylene

c2cl2

633

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

634

ClNO₂

Nitryl chloride

clno2

635

BrONO

Bromine nitrite

brono

636

N₂F₂

(Z)-Difluorodiazene

n2f2_z

637

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

638

CF₂O

Carbonic difluoride

f2co

639

COFCl

Carbonic chloride fluoride

cofcl

640

CCl₂O

Phosgene

cl2co

641

COBr₂

Carbonic dibromide

cobr2

642

BF₃^-

Borane, trifluoro- anion

bf3-

643

BClF₂

Chlorodifluoroborane

bclf2

644

AlF₂Cl

Aluminum chloride difluoride

alclf2

645

AlFCl₂

Aluminum dichloride fluoride

alcl2f

646

AlCl₃

Aluminum trichloride

alcl3

647

AlBr₃

Aluminum Bromide

albr3

648

ClO₃

Chlorine trioxide

clo3

649

ClO₃^-

chlorate anion

clo3-

650

BrO₃^-

Bromate anion

bro3-

651

CF₃

Trifluoromethyl radical

cf3

652

CCl₃

Trichloromethyl radical

ccl3

653

CCl₃^-

Trichloromethyl anion

ccl3-

654

CCl₃⁺

Trichloromethyl cation

ccl3+

655

SiCl₃

trichlorosilyl radical

sicl3

656

SiCl₃⁺

trichlorosilyl cation

sicl3+

657

FOOF

Perfluoroperoxide

foof

658

FSSF

Difluorodisulfane

fssf

659

S₂F₂

Thio-thionyl fluoride

s2f2

660

SOCl₂

thionyl chloride

socl2

661

SeOCl₂

selenium oxychloride

seocl2

662

NF₃

Nitrogen trifluoride

nf3

663

NF₃^-

Nitrogen trifluoride anion

nf3-

664

NF₃⁺

Nitrogen trifluoride cation

nf3+

665

PF₃

Phosphorus trifluoride

pf3

666

AsF₃

Arsenic trifluoride

asf3

667

PCl₃

Phosphorus trichloride

pcl3

668

SbF₃

Antimony Trifluoride

sbf3

669

SbCl₃

Antimony Trichloride

sbcl3

670

AsBr₃

Arsenic tribromide

asbr3

671

PI₃

Phosphorus triiodide

pi3

672

ClSSCl

Disulfur dichloride

s2cl2

673

BrF₃

Bromine trifluoride

brf3

674

IF₃

iodone trifluoride

if3

675

CHF₃

Methane, trifluoro-

chf3

676

CHF₂Cl

difluorochloromethane

chf2cl

677

CHFCl₂

fluorodichloromethane

chfcl2

678

CHCl₃

Chloroform

chcl3

679

SiHCl₃

Trichlorosilane

sihcl3

680

CHBrCl₂

Methane, bromodichloro-

chbrcl2

681

CHF₂I

difluoroiodomethane

chf2i

682

CHFClI

fluorochloroiodomethane

chfcli

683

CHCl₂I

dichloroiodomethane

chcl2i

684

CHClBr₂

Methane, dibromochloro-

chclbr2

685

CHBr₃

bromoform

chbr3

686

CHI₃

Iodoform

chi3

687

C₂H₂F₂

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

c2h2f2e

688

C₂H₂F₂

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

c2h2f2z

689

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

690

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

691

CHClCHCl

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

chclchcle

692

CHClCHCl

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

chclchclz

693

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

694

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

695

CH₃COF

Acetyl fluoride

ch3cof

696

CH₂ClCHO

chloroacetaldehyde

ch2clcho

697

CH₃COCl

Acetyl Chloride

ch3cocl

698

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

699

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

700

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

701

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

702

CH₂CFCH₃

2-fluoropropene

2fpro

703

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

704

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

705

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

706

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

707

CH₃CH₂CH₂Br

n-propyl bromide

prbr

708

CH₃CHBrCH₃

i-propyl bromide

iprbr

709

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

710

C₅H₅^-

cylopentadienyl anion

c5h5-

711

C₅H₆

1,3-Cyclopentadiene

c542927

712

C₅H₆

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

c78808

713

C₅H₆

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

c2004695

714

C₅H₆

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

c1574409

715

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

716

C₅H₆

Cyclopropylacetylene

c6746947

717

C₅H₇

1,3-pentadienyl radical

pdyl

718

C₅H₇

cyclopentenyl radical

cpyl

719

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

720

C₅H₈

1,2-Pentadiene

c591957

721

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

722

C₅H₈

1,3-Pentadiene, (E)-

c2004708

723

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

724

C₅H₈

1,4-Pentadiene

c591935

725

C₅H₈

1-pentyne

a1pentyne

726

C₅H₈

2,3-Pentadiene

c591968

727

C₅H₈

Cyclobutane, methylene-

c1120565

728

C₅H₈

Cyclopentene

c142290

729

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

730

C₅H₁₀

1-Butene, 2-methyl-

c563462

731

C₅H₁₀

2-Butene, 2-methyl-

c513359

732

C₅H₁₀

2-Pentene, (E)-

c646048

733

C₅H₁₀

2-Pentene, (Z)-

c627203

734

C₅H₁₀

Cyclopentane

c287923

735

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

736

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

737

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

738

C₅H₁₂

Butane, 2-methyl-

buta2

739

C₅H₁₂

Pentane

pentane

740

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

741

Si(CH₃)₄

tetramethylsilane

tms

742

N₂O₃

Dinitrogen trioxide

n2o3

743

C₃H₂N₂

Malononitrile

c3h2n2

744

C₂H₃N₃

1H-1,2,4-Triazole

c288880

745

C₃H₄N₂

1H-Pyrazole

1hpyraz

746

C₄H₅N

(E)-2-Butenenitrile

c627269

747

C₄H₅N

(Z)-2-Butenenitrile

c1190767

748

C₄H₅N

2H-pyrrole

pyrrole2

749

C₄H₅N

3H-pyrrole

pyrrole3

750

C₄H₅N

Cyclopropanecarbonitrile

c5500210

751

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

752

C₃H₆N₂

3-Aminopropionitrile

c151188

753

C₅H₈

Bicyclo[2.1.0]pentane

c185944

754

C₅H₈

Spiropentane

c157404

755

C₄H₉N

Cyclobutylamine

cbam

756

C₄H₉N

Pyrrolidine

pyrrolidine

757

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

758

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

759

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

760

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

761

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

762

C₃O₂⁺

Carbon suboxide cation

c3o2+

763

B₂O₃

diboron trioxide

b2o3

764

CaCO₃

Calcium Carbonate

caco3

765

PO₄^---

phosphate

po4---

766

SO₄^--

sulfate

so4--

767

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

768

CHOCOOH

oxo acetic acid

oaa

769

H₂SO₄

Sulfuric acid

h2so4

770

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

771

CH₃NO₃

Methyl nitrate

ch3no3

772

H₃PO₄

Phosphoric Acid

h3po4

773

C₄H₄O

Furan

furan

774

C₄H₄O⁺

Furan cation

furan+

775

C₄H₄S

Thiophene

furans

776

C₃H₄O₂

β–Propiolactone

beta

777

C₃H₄O₂

2-Propenoic acid

propenoic2

778

C₃H₄O₂

propanedial

779

C₃H₄O₂

propenalol

780

C₂H₄O₃

trioxolane124

triox

781

HOCH₂COOH

Hydroxyacetic acid

hac

782

CH₂CHCONH₂

Acrylamide

c79061

783

CH₅N₃S

Hydrazinecarbothioamide

c79196

784

H₂NCH₂COOH

Glycine

glycine

785

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

786

C₄H₆O

cis-2-butenal

butenal2c

787

C₄H₆O

Cyclobutanone

cbutone

788

C₄H₆O

Furan, 2,3-dihydro-

furan23h

789

C₄H₆O

Furan, 2,5-dihydro-

furan25h

790

CHOCHCHCH₃

2-Butenal

butenal2

791

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

792

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

793

C₂H₆N₂O

Urea, methyl-

c598505

794

C₃H₆O₂

1,3-Dioxolane

dioxolane

795

CH₃COOCH₃

methyl acetate

aame

796

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

797

C₃H₇NO

dimethylformamide

dmf

798

C₃H₇NO

Propanamide

propanam

799

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

800

C₄H₈O

Cyclobutanol

c2919235

801

C₄H₈O

Furan, tetrahydro-

thf

802

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

803

CH₃COCH₂CH₃

2-Butanone

buta2one

804

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

805

CHOCH₂CH₂CH₃

Butanal

butanal

806

C₃H₈O₂

1,3-Propanediol

c504632

807

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

808

C₃H₈O₂

Methane, dimethoxy-

c109875

809

C₃H₈O₂

Propylene glycol

c57556

810

C₃H₈S₂

1,3-Propanedithiol

c109808

811

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

812

C₄H₁₀O

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

butanol2

813

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

814

C₄H₁₀O

Ethoxy ethane

etoet

815

C₄H₁₀O

Propane, 2-methoxy-

c598538

816

C₄H₁₀O⁺

1-Butanol cation

butanol1+

817

C₂H₅SC₂H₅

Diethyl sulfide

etset

818

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

819

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

820

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

821

FNO₃

Fluorine nitrate

fno3

822

ClONO₂

Chlorine nitrate

clono2

823

TiCl₄

Titanium tetrachloride

ticl4

824

ClO₄^-

perchlorate anion

clo4-

825

BF₄^-

tetrafluoroboron anion

bf4-

826

ClFO₃

Perchloryl fluoride

clfo3

827

SO₂F₂

Sulfuryl fluoride

so2f2

828

SO₂Cl₂

Sulfuryl chloride

so2cl2

829

F₃NO

Nitrogen trifluoride oxide

f3no

830

F₃PO

Phosphoryl fluoride

pf3o

831

Cl₃PO

Phosphoryl chloride

pcl3o

832

CF₄

Carbon tetrafluoride

cf4

833

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

834

SiF₄

Silicon tetrafluoride

sif4

835

CF₂Cl₂

difluorodichloromethane

cf2cl2

836

CFCl₃

Trichloromonofluoromethane

cfcl3

837

GeF₄

Germanium tetrafluoride

gef4

838

CCl₄

Carbon tetrachloride

ccl4

839

CCl₄⁺

Carbon tetrachloride cation

ccl4+

840

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

841

SiCl₄

Silane, tetrachloro-

sicl4

842

CF₃I

trifluoroiodomethane

cf3i

843

CBrCl₃

Methane, bromotrichloro-

cbrcl3

844

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

845

GeCl₄

Germanium Tetrachloride

gecl4

846

CCl₃I

trichloroiodomethane

ccl3i

847

CFClBrI

fluorochlorobromoiodomethane

cfclbri

848

CF₂I₂

difluorodiiodomethane

cf2i2

849

CCl₂I₂

dichlorodiiodomethane

ccl2i2

850

SiBr₄

Silicon tetrabromide

sibr4

851

CBr₃I

tribromoiododmethane

cbr3i

852

GeBr₄

Germanium tetrabromide

gebr4

853

SiI₄

silicon tetraiodide

sii4

854

SCl₄

Sulfur tetrachloride

scl4

855

C₂HF₃

Trifluoroethylene

c2hf3

856

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

857

CHClCCl₂

Trichloroethylene

chclccl2

858

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

859

HClO₄

perchloric acid

hclo4

860

HSO₃F

Fluorosulfonic acid

hso3f

861

CHClCCHCl

1,3-dichloroallene

chclcchcl

862

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

863

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

864

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

865

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

866

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

867

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

868

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

869

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

870

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

871

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

872

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

873

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

874

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

875

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

876

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

877

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

878

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

879

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

880

CH₃CClCHCH₃

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

bute2cl2e

881

CH₃CClCHCH₃

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

bute2cl2z

882

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

883

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

884

C₄H₉F

1-fluorobutane

butaf1

885

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

886

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

887

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

888

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

889

C₆H₄

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

c6h4e

890

C₆H₄

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

c6h4z

891

C₆H₄

Benzyne

benzyne

892

C₆H₅

phenyl

893

C₆H₆

2,4-Hexadiyne

hexadiyne

894

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

895

C₆H₆

Benzene

benzene

896

C₆H₆⁺

Benzene cation

c6h6+

897

C₆H₈

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

c821078

898

C₆H₈

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

hexatri135

899

C₆H₈

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

hetr234c

900

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

901

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

902

C₆H₈

3-Methylenecyclopentene

c930267

903

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

904

C₆H₈

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

c30830207

905

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

906

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

907

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

908

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

909

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

910

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

911

C₆H₁₀

1-Hexyne

hexyne1

912

C₆H₁₀

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

hexdi24ee

913

C₆H₁₀

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

hexdi24ez

914

C₆H₁₀

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

hexdi24zz

915

C₆H₁₀

2-Hexyne

c764352

916

C₆H₁₀

cyclohexene

917

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

918

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

919

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

920

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

921

C₆H₁₂

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

dmcb12t

922

C₆H₁₂

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

dmcb13t

923

C₆H₁₂

(E)-2-Hexene

e2hexene

924

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

925

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

926

C₆H₁₂

(Z)-hex-2-ene

z2hexene

927

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

928

C₆H₁₂

3-methylenepentane

c760214

929

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

930

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

931

C₆H₁₂

Cyclohexane

cyclohexane

932

C₆H₁₂

Cyclopentane, methyl-

c96377

933

C₆H₁₂

Ethylcyclobutane

c4806615

934

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

935

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

936

C₆H₁₄

Hexane

hexane

937

C₆H₁₄

Pentane, 2-methyl-

penta2

938

C₆H₁₄

Pentane, 3-methyl-

penta3

939

C₄N₂

2-Butynedinitrile

c4n2

940

C₂H₂N₄

sym-tetrazine

ttz

941

C₃H₃N₃

1,3,5-Triazine

triazine135

942

CH₃N₅

5-Aminotetrazole

c4418615

943

C₄H₄N₂

1,3-Diazine

diazine13

944

C₄H₄N₂

Pyrazine

pyrazine

945

C₄H₄N₂

Pyridazine

pyridazine

946

C₄H₄N₂

Succinonitrile

c110612

947

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

948

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

949

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

950

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

951

C₅H₅N

E-2,4-pentadienenitrile

bdcn

952

C₅H₅N

Pyridine

pyridine

953

B₃N₃H₆

borazine

954

C₆H₆

Fulvene

fulvene

955

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

956

C₅H₇N

(E)-2-Pentenenitrile

c26294984

957

C₅H₇N

(E)-3-Pentenenitrile

c16529661

958

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

959

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

960

C₅H₇N

Cyclobutanecarbonitrile

c4426113

961

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

962

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

963

C₅H₉N

Pentanenitrile

c110598

964

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

965

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

966

C₅H₁₁N

Cyclopentanamine

cypentam

967

C₅H₁₁N

Piperidine

piper

968

C₄H₁₂N₂

1,2-Butanediamine

c4426486

969

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

970

Li₂CO₃

Lithium Carbonate

li2co3

971

C₂O₄^--

oxalate anion

c2o4

972

N₂O₄

Dinitrogen tetroxide

n2o4

973

C₂H₃NO₃

Oxamic acid

oxamic

974

C₄H₄O₂

2(5H)-Furanone

furanone

975

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

976

C₂H₄N₂O₂

Oxalamide

oxalamide

977

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

978

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

979

C₂H₄O₄

Formic acid dimer

fadimer

980

C₄H₅NO

3-Methylisoxazole

isox3m

981

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

982

C₄H₅NS

4-Methylthiazole

c693958

983

C₅H₆O

2-methylfuran

furan2m

984

C₅H₆O

3-Methylfuran

furan3m

985

C₅H₆S

Thiophene, 2-methyl-

c554143

986

C₅H₆S

Thiophene, 3-methyl-

c616444

987

C₄H₆O₂

2,3-Butanedione

c431038

988

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

989

C₄H₆O₂

Crotonic Acid

crot

990

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

991

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

992

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

993

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

994

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

995

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

996

C₄H₆OS

Vinyl sulfoxide

c1115157

997

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

998

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

999

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1000

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1001

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1002

C₄H₇NO

2-Pyrrolidinone

c616455

1003

C₄H₇NO

Methacrylamide

c79390

1004

C₄H₇NO

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

c1120645

1005

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1006

C₃H₇ONO

Propyl nitrite

prono

1007

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1008

CH₃CH(NH₂)COOH

Alanine

alanine

1009

CH₃NHCH₂COOH

Sarcosine

sarcosine

1010

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1011

NH₂COOC₂H₅

Urethane

urethane

1012

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1013

C₅H₈O

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

c1487156

1014

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1015

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1016

C₄H₈O₂

1,3-Dioxane

dioxan13

1017

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1018

C₄H₈O₂

1,4-Dioxane

dioxan14

1019

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1020

C₄H₈OS

s-Ethyl thioacetate

c625605

1021

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1022

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1023

C₄H₉NO

Butanamide

c541355

1024

C₄H₉NO

Propanamide, 2-methyl-

c563837

1025

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1026

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1027

C₅H₁₀O

2-Pentanone

mpk

1028

C₅H₁₀O

Cyclopentanol

c96413

1029

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1030

C₅H₁₀O

Pentanal

pal

1031

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1032

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1033

C₅H₁₀S

Cyclopentanethiol

c1679078

1034

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1035

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1036

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1037

C₄H₁₀O₂

1,3-Butanediol

budiol13

1038

C₄H₁₀O₂

1,4-Butanediol

budiol14

1039

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1040

C₄H₁₀OS

Diethyl sulfoxide

c70291

1041

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1042

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1043

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1044

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1045

C₅H₁₂O

1-Pentanol

pentanol1

1046

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1047

C₅H₁₂O

2-Pentanol

peol2

1048

C₅H₁₂O

3-Pentanol

pentan3ol

1049

C₅H₁₂O

Butane, 1-methoxy-

meobu

1050

C₅H₁₂O

Propane, 1-ethoxy-

proet

1051

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1052

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1053

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1054

C₅H₁₂S

1-Pentanethiol

c110667

1055

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1056

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1057

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1058

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1059

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1060

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1061

C₅H₁₂S

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

c6163640

1062

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1063

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1064

B₂F₄

Diboron tetrafluoride

b2f4

1065

B₂Cl₄

Diboron tetrachloride

b2cl4

1066

C₂F₄

Tetrafluoroethylene

c2f4

1067

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1068

C₂FCl₃

fluorotrichloroethene

c2fcl3

1069

C₂Cl₄

Tetrachloroethylene

c2cl4

1070

PF₅

Phosphorus pentafluoride

pf5

1071

AsF₅

Arsenic pentafluoride

asf5

1072

PCl₅

Phosphorus pentachloride

pcl5

1073

SbCl₅

Antimony pentachloride

sbcl5

1074

BrF₅

bromine pentafluoride

brf5

1075

ClF₅

chlorinepentafluoride

clf5

1076

CF₃CHO

trifluoroacetaldehyde

cf3cho

1077

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1078

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1079

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1080

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1081

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1082

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1083

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1084

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1085

C₄H₈Cl₂

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

c2211678

1086

C₄H₈Cl₂

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

c4028562

1087

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1088

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1089

C₆H₅CH₂

benzyl radical

benzyl

1090

C₆H₅CH₃

toluene

1091

C₇H₈

cycloheptatriene

cht

1092

C₇H₈

Norbornadiene

norbor

1093

C₇H₈

Quadricyclane

qucy

1094

C₇H₁₂

Norbornane

nor

1095

C₇H₁₆

2-methylhexane

2mhex

1096

C₇H₁₆

3-methylhexane

hex3m

1097

C₇H₁₆

heptane

1098

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1099

C₆H₇N

2-Methylpyridine

1100

C₆H₅NH₂

aniline

1101

C₆H₁₃N

2-Methylpiperidine

pip2m

1102

C₆H₁₃N

cyclohexanamine

cham

1103

N₂O₅

Dinitrogen pentoxide

n2o5

1104

C₄H₂O₃

Maleic Anhydride

malan

1105

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1106

C₅H₄O₂

furfural

1107

C₆H₅O

phenoxy radical

phenoxy

1108

C₅H₅NO

2(1H)-Pyridinone

c72762006

1109

C₅H₅NO

2(3H)-Pyridinone

c9000048

1110

C₅H₅NO

2(5H)-Pyridinone

c9000037

1111

C₅H₅NO

2-Pyridinol

c109104

1112

C₅H₅NO

3(2H)-Pyridinone

c9000004

1113

C₅H₅NO

3(4H)-Pyridinone

c9000026

1114

C₅H₅NO

3(6H)-Pyridinone

c9000015

1115

C₅H₅NO

3-Pyridinol

c109002

1116

C₅H₅NO

4(1H)-Pryidinone

c9000060

1117

C₅H₅NO

4(3H)-Pryidinone

c9000059

1118

C₅H₅NO

4-Pyridinol

c626642

1119

C₆H₅OH

phenol

1120

C₆H₆O

2,4-Cyclohexadienone

c24599573

1121

C₆H₅SH

Benzenethiol

phsh

1122

C₅H₈O₂

Acetylacetone

acac

1123

C₄H₈O₂S

Sulfolane

sulfolane

1124

CH(C₂H₃)₃

trivinyl methane

tvm

1125

C₆H₁₀O

cyclohexanone

chexo

1126

C₆H₁₂O

hexanal

c6h12o

1127

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1128

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1129

CF₃CHCl₂

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

cf3chcl2

1130

CHCl₂CClF₂

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

chcl2cclf2

1131

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1132

C₆H₅F

Fluorobenzene

bzf

1133

C₆H₅Cl

chlorobenzene

bzcl

1134

C₆H₅Br

bromobenzene

bzbr

1135

C₆H₅CCH

phenylacetylene

phac

1136

C₈H₆

benzocyclobutadiene

bcbd

1137

C₈H₆

Pentalene

pentalene

1138

C₆H₅CHCH₂

Styrene

styrene

1139

C₈H₈

cubane

1140

C₈H₈

cyclooctatetraene

cot

1141

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1142

CH₃C₆H₄CH₃

meta-xylene

mxylene

1143

CH₃C₆H₄CH₃

paraxylene

pxylene

1144

C₈H₁₆

cyclooctane

cyclooct

1145

C₈H₁₈

Octane

c8h18

1146

C₆H₅CN

phenyl cyanide

phcn

1147

C₆H₁₂N₂

Triethylenediamine

ted

1148

C₄O₄^--

squarate dianion

c4o4--

1149

S₈

Octasulfur

1150

C₆H₄O₂

parabenzoquinone

pbq

1151

C₄H₄N₂O₂

Uracil

uracil

1152

C₆H₅CHO

benzaldehyde

benzal

1153

C₆H₅OCH₃

Anisole

anisole

1154

C₅H₉NO₂

Proline

proline

1155

C₆H₁₂O₂

Methyl pivalate

c598981

1156

C₆H₁₂O₂

Hexanoic acid

hexa

1157

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1158

CF₂ClCF₂Cl

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

cf2clcf2cl

1159

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1160

CF₂ClCFCl₂

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

cf2clcfcl2

1161

CF₃CCl₃

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

cf3ccl3

1162

C₂F₆

hexafluoroethane

c2f6

1163

IF₇

Iodine heptafluoride

if7

1164

C₆H₄F₂

metadifluorobenzene

mdfb

1165

C₆H₄F₂

orthodifluorobenzene

odfb

1166

C₆H₄F₂

1,4-difluorobenzene

pdfb

1167

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1168

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1169

C₉H₈

Indene

indene

1170

C₉H₁₂

n-propyl benzene

prbz

1171

C₅H₄N₄

purine

1172

C₈H₇N

Indole

indole

1173

C₆H₅NO₂

Nitrobenzene

c6h5no2

1174

C₆H₅COOH

benzoic acid

benzo

1175

C₃Cl₃N₃

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

c3cl3n3

1176

C₈H₁₈O

1-Octanol

octanol

1177

C₁₀H₁₆

adamantane

1178

C₆N₄

Tetracyanoethylene

tcne

1179

C₄F₆

perfluorobutadiene

c4f6

1180

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1181

C₃F₈

perfluoropropane

c3f8

1182

Fe(CO)₅

Iron pentacarbonyl

ipc

1183

Fe(C₅H₅)₂

ferrocene

fecp2

1184

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1185

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1186

C₁₂H₈

Acenaphthylene

acenaph

1187

C₁₂H₁₀

biphenyl

1188

C₁₂H₁₀

Heptalene

heptalene

1189

C₆H₁₂O₆

Inositol

inositol

1190

C₆F₆

hexafluorobenzene

c6f6

1191

S₂F₁₀

disulphur decafluoride

s2f10

1192

C₁₃H₁₀

Fluorene

fluorene

1193

C₁₄H₁₀

Anthracene

anth

1194

C₁₄H₁₀

Phenanthrene

phenanthrene

1195

C₁₂H₁₀N₂

azobenzene

1196

C₁₆H₁₀

Pyrene

pyrene

1197

C₁₈H₁₂

Tetracene

tetracene

1198

C₁₉H₁₆

Triphenylmethane

tpm

1199

C₂₄H₁₂

Coronene

coronene

1200

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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