CCCBDB List of Species with completed calculations

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List of which calculations are completed at M06-2X /3-21G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	Sn	Tin atom
81	Sn⁺	Tin cation
82	CH	Methylidyne	²Π_1/2	C_∞v
83	SiH	Silylidyne	²Π	C_∞v
84	SiH^-	silicon monohydride anion	³Σ	C_∞v
85	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
86	GeH	germylidene	²Π	C_∞v
87	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
88	CH₂	Methylene	³B₁	C_2v
89	CH₂	Methylene	³Σ_G	D_∞h
90	CH₂	Methylene	¹A₁	C_2v
91	CH₂^-	methylene anion	²B₁	C_2v
92	CH₂⁺	methylene cation	²A₁	C_2v
93	CH₂⁺	methylene cation	²Π	D_∞h
94	SiH₂	silicon dihydride	¹A₁	C_2v
95	SiH₂	silicon dihydride	³B₁	C_2v
96	GeH₂	germylene	¹A₁	C_2v
97	GeH₂^-	germylene anion	²B₁	C_2v
98	CH₃	Methyl radical	²A₁	D_3h
99	CH₃^-	methyl anion	¹A₁	C_3v
100	CH₃⁺	methyl cation	¹A₁^'	D_3h
101	SiH₃	Silyl radical	²A₁	C_3v
102	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
103	GeH₃	Germyl radical	²A₁	C_3v
104	GeH₃⁺	germyl cation	¹A₁^'	D_3h
105	CD₄	methane-d4	¹A₁	T_d
106	CH₂D₂	methane-d2	¹A₁	C_2v
107	CH₃D	methane-d	¹A₁	C_3v
108	CH₄	Methane	¹A₁	T_d
109	CH₄^-	Methane anion	²A₁	T_d
110	CH₄^-	Methane anion	²A₁	C_3v
111	CHD₃	methane-d3	¹A₁	C_3v
112	SiH₂D₂	silane-d2
113	SiH₄	Silane	¹A₁	T_d
114	GeH₄	Germane	¹A₁	T_d
115	SnH₄	Stannane
116	SiH₅⁺	Silane, protonated
117	N	Nitrogen atom	⁴S	K_h
118	N	Nitrogen atom	²D	K_h
119	N⁺	Nitrogen atom cation	³P	K_h
120	P	Phosphorus atom	⁴S	K_h
121	V	Vanadium atom	⁴F	K_h
122	V⁺	Vanadium atom cation	⁵D	K_h
123	As	Arsenic atomic	⁴S	K_h
124	As^-	Arsenic anion	³P	K_h
125	As⁺	Arsenic cation	³P	K_h
126	Sb	Antimony atom
127	PH	phosphorus monohydride	³Σ^-	C_∞v
128	AsH	Arsenic monohydride	³Σ	C_∞v
129	AsH	Arsenic monohydride	¹Σ	C_∞v
130	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
131	SbH	Antimony monohydride
132	NH₂	Amino radical	²B₁	C_2v
133	NH₂⁺	Amino cation	³B₁	C_2v
134	NH₂⁺	Amino cation	¹A₁	C_2v
135	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
136	NH₃	Ammonia	¹A₁	C_3v
137	NH₃^-	Ammonia anion	²A₁	C_3v
138	NH₃⁺	ammonia cation	²A₂^"	D_3h
139	PH₃	Phosphine	¹A₁	C_3v
140	PH₃⁺	Phosphine cation	²A₁	C_3v
141	AsH₃	Arsine	¹A₁	C_3v
142	AsH₃⁺	Arsine cation	²A₁	C_3v
143	SbH₃	Stibine
144	AsH₄⁺	Arsonium
145	NH₄	Ammonium radical
146	NH₄⁺	ammonium cation	¹A₁	T_d
147	PH₄	Phosphoranyl radical
148	PH₄⁺	phosphonium cation
149	O	Oxygen atom	³S	K_h
150	O⁺	Oxygen atom cation	⁴S	K_h
151	S	Sulfur atom	³P	K_h
152	S	Sulfur atom
153	S^-	Sulfur atom anion	²P	K_h
154	S⁺	Sulfur atom cation	⁴S	K_h
155	Se	Selenium atom	³P	K_h
156	Se^-	Selenium atom anion	²P	K_h
157	Se⁺	Selenium atom cation	⁴S	K_h
158	Te	Tellurium atom
159	Te⁺	Tellurium atom cation
160	OH	Hydroxyl radical	²Π	C_∞v
161	OH^-	hydroxide anion	¹Σ	C_∞v
162	OH⁺	hydoxyl cation	³Σ	C_∞v
163	HS	Mercapto radical	²Π	C_∞v
164	HS^-	mercapto anion	¹Σ	C_∞v
165	HS⁺	sulfur monohydride cation	³Σ	C_∞v
166	CrH	Chromium hydride	⁶Σ	C_∞v
167	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
168	HSe	Selenium monohydride	²Π	C_∞v
169	HSe^-	selenium monohydride anion	¹Σ	C_∞v
170	HSe⁺	selenium monohydride cation	³Σ	C_∞v
171	TeH	Telluryl radical
172	H₂O	Water	¹A₁	C_2v
173	H₂O^-	water anion	²A₁	C_2v
174	H₂O^-	water anion	²A^'	C_s
175	H₂O⁺	water cation	²B₁	C_2v
176	HDO	Water-d1	¹A₁	C_2v
177	H₂S	Hydrogen sulfide	¹A₁	C_2v
178	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
179	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
180	H₂Se	Hydrogen selenide	¹A₁	C_2v
181	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
182	H₂Te	Hydrogen Telluride
183	H₃O⁺	hydronium cation	¹A₁	C_3v
184	H₃S⁺	Sulfonium cation	¹A₁	C_3v
185	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
186	F	Fluorine atom	²P	K_h
187	F^-	Fluorine atom anion	¹S	K_h
188	F⁺	Fluorine atom cation	³S	K_h
189	F⁺	Fluorine atom cation	¹D	K_h
190	Cl	Chlorine atom	²P	K_h
191	Cl^-	Chlorine atom anion	¹S	K_h
192	Cl⁺	Chlorine atom cation	³P	K_h
193	Cl⁺	Chlorine atom cation	¹D	K_h
194	Br	Bromine atom	²P	K_h
195	Br^-	Bromine atom anion	¹S	K_h
196	Br⁺	Bromine atom cation	³P	K_h
197	I^-	Iodine atom anion	¹S	K_h
198	I⁺	Iodine atom cation	³P	K_h
199	HF	Hydrogen fluoride	¹Σ	C_∞v
200	HF^-	hydrogen fluoride anion	²Σ	C_∞v
201	HF⁺	hydrogen fluoride cation	²Π	C_∞v
202	HCl	Hydrogen chloride	¹Σ	C_∞v
203	HCl^-	hydrogen chloride anion	²Σ	C_∞v
204	HCl⁺	hydrogen chloride cation	²Π	C_∞v
205	HBr	hydrogen bromide	¹Σ	C_∞v
206	HBr^-	hydrogen bromide anion	²Σ	C_∞v
207	HBr⁺	hydrogen bromide cation	²Π	C_∞v
208	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
209	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
210	Ne	Neon atom	¹S	K_h
211	Ne	Neon atom
212	Ne⁺	Neon atom cation	²P	K_h
213	Ar	Argon atom	¹S	K_h
214	Kr	Krypton atom	¹S	K_h
215	Kr⁺	Krypton cation	²P	K_h
216	Xe	Xenon atom	¹S	K_h
217	HeLi⁺	Helium Lithium cation
218	NeH	neon hydrogen	²Σ	C_∞v
219	ArH⁺	Argon hydride cation	¹Σ	C_∞v
220	KrH⁺	Protonated Krypton	¹Σ	C_∞v
221	XeH⁺	Xenon, protonated	¹Σ	C_∞v
222	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
223	Li₂	Lithium diatomic	¹Σ_g	D_∞v
224	NaLi	lithium sodium	¹Σ	C_∞v
225	LiK	Lithium Potassium	¹Σ	C_∞v
226	Na₂	Sodium diatomic	¹Σ_g	D_∞h
227	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
228	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
229	NaK	Sodium Potassium	¹Σ	C_∞v
230	NaK⁺	Sodium Potassium diatomic cation		1
231	K₂	Potassium diatomic	¹Σ_g	D_∞h
232	LiBe	Lithium Beryllium	²Σ	C_∞v
233	LiMg	Lithium magnesium	²Σ	C_∞v
234	NaBe	Sodium Beryllium	²Σ	C_∞v
235	NaMg	Sodium Magnesium	²Σ	C_∞v
236	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
237	Be₂	Beryllium diatomic	³Π_g	D_∞h
238	BeMg	Beryllium Magnesium	¹Σ	C_∞v
239	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
240	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
241	LiB	Lithium boride	³Π	C_∞v
242	LiAl	Lithium Aluminum
243	NaAl	Sodium aluminum	¹Σ	C_∞v
244	BeB	Beryllium monoboride	²Π	C_∞v
245	B₂	Boron diatomic	³Σ_g	D_∞h
246	B₂	Boron diatomic	¹Σ_g	D_∞h
247	B₂	Boron diatomic	⁵Σ_u	D_∞h
248	B₂⁺	Boron diatomic cation	²Π	D_∞h
249	BAl	Boron Aluminum	³Σ	C_∞v
250	BGa	Boron Gallium	³Σ	C_∞v
251	AlGa	Aluminum Gallium	³Σ	C_∞v
252	AlGa	Aluminum Gallium	¹Σ	C_∞v
253	Ga₂	Gallium diatomic	³P_iu
254	HBBH	Diborane(2)	³Σ_G	D_∞h
255	LiBH₄	Lithium borohydride	¹A₁	C_3v
256	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
257	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
258	B₂H₆	Diborane	¹A_g	D_2h
259	B₂H₆⁺	Diborane cation
260	Al₂H₆	dialane	¹A_G	D_2h
261	Ga₂H₆	digallane	¹A_G	D_2h
262	LiC	Lithium Carbide	⁴Σ	C_∞v
263	BeC	Beryllium Carbide	³Σ^-	C_∞v
264	BeC	Beryllium Carbide
265	CaC	Calcium monocarbide
266	BC	boron monocarbide	⁴Σ^-	C_∞v
267	AlC	Aluminum carbide	⁴Σ	C_∞v
268	BSi	Boron silicide	⁴Σ	C_∞v
269	BSi	Boron silicide	²Σ	C_∞v
270	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
271	C₂	Carbon diatomic	³Σ_g^-
272	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
273	SiC	silicon monocarbide	³Σ	C_∞v
274	SiC	silicon monocarbide	¹Σ	C_∞v
275	GeC	Germanium monocarbide	¹Σ	C_∞v
276	GeC	Germanium monocarbide
277	SiGe	Silicon Germanium
278	Ge₂	Germanium diatomic	³Σ_g	D_∞h
279	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
280	C₂H	Ethynyl radical	²Σ	C_∞v
281	C₂H^-	Ethynyl anion	¹Σ	C_∞v
282	C₂H₂	Acetylene	¹Σ_g	D_∞h
283	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
284	C₂H₂⁺	acetylene cation
285	CCH₂	vinylidene	³B₂	C_2v
286	H₂CC^-	vinylidene anion
287	HCCH^-	acetylene anion
288	HCCH^-	acetylene anion
289	Si₂H₂	disilyne
290	Si₂H₂	disilyne
291	Si₂H₂	disilyne
292	Si₂H₂	disilyne
293	CH₃Li	methyl lithium	¹A₁	C_3v
294	CH₂BH	methyleneborane	¹A₁	C_2v
295	C₂H₃	vinyl	²A^'	C_s
296	C₂H₃^-	vinyl anion	¹A^'	C_s
297	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
298	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
299	C₂H₄	Ethylene	¹A_g	D_2h
300	C₂H₄^-	Ethylene anion	²A_g	C_2h
301	C₂H₄⁺	Ethylene cation	²B₃	D₂
302	Si₂H₄	Disilene
303	Si₂H₄	Disilene
304	Si₂H₄	Disilene
305	CH₃BH₂	methylborane	¹A^'	C_s
306	C₂H₅	Ethyl radical	²A^'	C_s
307	C₂H₅^-	Ethyl anion	¹A^'	C_s
308	C₂H₆	Ethane	¹A_1g	D_3d
309	C₂H₆	Ethane	¹A₁^'	D_3h
310	C₂H₆⁺	ethane cation	²B_g	C_2h
311	C₂H₆⁺	ethane cation	²A_g	C_i
312	Si₂H₆	disilane	¹E_u	D_3d
313	GeH₃CH₃	methyl germane	¹A₁	C_3v
314	C₂H₇⁺	Ethane, protonated	¹A	C₂
315	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
316	LiN	Lithium Nitride	³Σ	C_∞v
317	LiP	Lithium monophosphide
318	LiP	Lithium monophosphide
319	BeN	Beryllium mononitride	⁴Σ	C_∞v
320	BeN	Beryllium mononitride	²Π	C_∞v
321	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
322	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
323	MgN	Magnesium Nitride
324	MgN	Magnesium Nitride
325	BP	Boron monophosphide	³Π	C_∞v
326	BP	Boron monophosphide	¹Σ	C_∞v
327	AlP	Aluminum monophosphide	³Σ	C_∞v
328	AlP	Aluminum monophosphide	³Π	C_∞v
329	AlP	Aluminum monophosphide	¹Σ	C_∞v
330	GaN	Gallium mononitride	³Π	C_∞v
331	GaN	Gallium mononitride	¹Σ	C_∞v
332	GaP	Gallium monophosphide	³Σ	C_∞v
333	GaP	Gallium monophosphide	¹Σ	C_∞v
334	GaAs	Gallium arsenide	³Π
335	GaAs	Gallium arsenide	¹Σ
336	BN	boron nitride	³Π	C_∞v
337	BN	boron nitride	¹Σ	C_∞v
338	CN	Cyano radical	²Σ	C_∞v
339	CN^-	cyanide anion	¹Σ	C_∞v
340	SiP	Silicon monophosphide	²Π	C_∞v
341	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
342	N₂	Nitrogen diatomic
343	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
344	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
345	PN	Phosphorus mononitride	¹Σ	C_∞v
346	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
347	AsN	Arsenic mononitride	¹Σ	C_∞v
348	AsP	Arsenic monophosphide	¹Σ	C_∞v
349	HCN	Hydrogen cyanide	¹Σ	C_∞v
350	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
351	HNC⁺	hydrogen isocyanide cation
352	HCP⁺	Phosphaethyne cation
353	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
354	LiNH₂	lithium amide
355	HBNH	Boranimine	¹Σ	C_∞v
356	CNH₂	Aminomethylidyne radical	²B₂	C_2v
357	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
358	HCNH	methyleneazane	²A^'	CS cis
359	HCNH	methyleneazane	²A^'	CS trans
360	H₂NN	Isodiazene
361	N₂H₂	(E)-diazene	¹A_g	C_2h
362	N₂H₂	(Z)-Diazene	¹A₁	C_2v
363	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
364	CH₂NH	Methanimine	¹A^'	C_s
365	CH₂NH⁺	Methanimine cation
366	CHNH₂	aminomethylene
367	CHNH₂⁺	Aminocarbene cation
368	CH₂PH	Phosphaethene	¹A^'	C_s
369	BH₂NH₂	Boranamine
370	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
371	N₂H₄	Hydrazine	¹A	C₂
372	N₂H₄⁺	hydrazine cation	²A_G	C_2h
373	CH₃NH₂	methyl amine	¹A^'	C_s
374	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
375	SiH₃NH₂	Silane, amino
376	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
377	BH₃PH₃	borane phosphine
378	BH₃NH₃	borane ammonia	¹A₁	C_3v
379	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
380	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
381	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
382	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
383	N₂H₇⁺	ammonia ammonium dimer
384	LiO	lithium oxide	²Σ	C_∞v
385	LiS	Lithium monosulfide	²Π	C_∞v
386	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
387	NaO	sodium monoxide	²Σ	C_∞v
388	KO	Potassium monoxide	²Σ	C_∞v
389	KO⁺	Potassium monoxide cation	³Σ	C_∞v
390	NaS	Sodium sulfide	²Π	C_∞v
391	LiSe	Lithium monoselenide
392	BeO	beryllium oxide	¹Σ	C_∞v
393	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
394	CaO	Calcium monoxide	¹Σ	C_∞v
395	CaS	Calcium sulfide	¹Σ	C_∞v
396	BO	boron monoxide	²Σ	C_∞v
397	ScO	Scandium monoxide	²Σ	C_∞v
398	GaO	Gallium monoxide	²Σ	C_∞v
399	GaS	Gallium monosulfide
400	CO	Carbon monoxide	¹Σ	C_∞v
401	CO	Carbon monoxide	³Π	C_∞v
402	CO^-	carbon monoxide anion	²Π	C_∞v
403	CO⁺	carbon monoxide cation	²Σ	C_∞v
404	SiO	Silicon monoxide	¹Σ	C_∞v
405	SiS	silicon monosulfide	¹Σ	C_∞v
406	TiO	Titanium monoxide	³Δ	C_∞v
407	CSe	Carbon monoselenide	¹Σ	C_∞v
408	GeO	Germanium monoxide	¹Σ	C_∞v
409	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
410	GeS	Germanium monosulfide	¹Σ	C_∞v
411	SiSe	Silicon Monoselenide
412	SiSe⁺	Silicon Monoselenide cation
413	GeSe	Germanium monoselenide
414	NO	Nitric oxide	²Π	C_∞v
415	NO^-	nitric oxide anion	³Σ	C_∞v
416	NO⁺	nitric oxide cation	¹Σ	C_∞v
417	NS	Mononitrogen monosulfide	²Π	C_∞v
418	NS^-	nitrogen sulfide anion	³Σ	C_∞v
419	PO	Phosphorus monoxide	²Π	C_∞v
420	PS	phosphorus sulfide	²Σ	C_∞v
421	VO	Vanadium monoxide	⁴Σ^-
422	NSe	Nitrogen monoselenide	²Π	C_∞v
423	AsS	Arsenic monosulfide	²Π	C_∞v
424	PSe	Phosphorus monoselenide	²Π	C_∞v
425	AsSe	Arsenic monoselenide	²Π	C_∞v
426	O₂	Oxygen diatomic	³Σ_g	D_∞h
427	O₂	Oxygen diatomic	¹Δ_g	D_∞h
428	O₂^-	oxygen diatomic anion	²Π	D_∞h
429	O₂^--	dioxygen dianion
430	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
431	SO	Sulfur monoxide	³Σ	C_∞v
432	SO	Sulfur monoxide	¹Σ	C_∞v
433	SO⁺	sulfur monoxide cation	²Π	C_∞v
434	S₂	Sulfur diatomic	³Σ_g	D_∞h
435	SeO	Selenium monoxide	³Σ	C_∞v
436	TeO	Tellurium monoxide
437	Se₂	Selenium diatomic	³Σ_g	D_∞h
438	Te₂	Tellurium diatomic
439	LiOH	lithium hydroxide	¹Σ	C_∞v
440	KOH	Potassium hydroxide	¹Σ	C_∞v
441	BeOH	beryllium monohydroxide	²A^'	C_s
442	BeOH	beryllium monohydroxide	²Σ	C_∞v
443	HBO	Boron hydride oxide	¹Σ	C_∞v
444	HBS	hydrogen boron sulfide	¹Σ	C_∞v
445	COH	Hydroxymethylidyne
446	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
447	HCO	Formyl radical	²A^'	C_s
448	HCO^-	formyl anion	¹A^'	C_s
449	HCO⁺	Formyl cation	¹Σ	C_∞v
450	HNO	Nitrosyl hydride	¹A^'	C_s
451	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
452	NOH	Hydroxyimidogen	³A^"	C_s
453	NOH⁺	O-protonated nitric oxide	²A^'	C_s
454	HNS^-	Sulfur imide anion	²A	C_s
455	HO₂	Hydroperoxy radical	²A^"	C_s
456	HO₂⁺	Hydroperoxy cation	³A^"	C_s
457	HSO⁺	Sulfur Monoxide, S-protonated
458	SOH	Sulfur Hydroxide
459	SOH⁺	Sulfur Monoxide, protonated
460	HS₂	Thiosulfeno radical	²A^"	C_s
461	H₂CO	Formaldehyde	¹A₁	C_2v
462	H₂CO^-	formaldehyde anion	²A^'	C_s
463	H₂CO^-	formaldehyde anion
464	H₂CO⁺	formaldehyde cation	²B₂	C_2v
465	HOCH	hydroxycarbene	¹A^'	CS trans
466	HOCH	hydroxycarbene	¹A^'	CS cis
467	H₂CS	Thioformaldehyde	¹A₁	C_2v
468	H₂CS^-	thioformaldehyde anion
469	H₂CS^-	thioformaldehyde anion
470	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
471	H₂CSe	Selenoformaldehyde
472	H₂NO	nitroxide	²B₁	C_2v
473	H₂NO	nitroxide	²A^'	C_s
474	H₂O₂	Hydrogen peroxide	¹A	C₂
475	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
476	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
477	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
478	H₂OO	water oxide
479	HOSH	hydrogen thioperoxide
480	H₂S₂	Disulfane	¹A	C₂
481	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
482	H₂Se₂	hydrogen diselenide
483	CH₂OH	Hydroxymethyl radical	²A	C₁
484	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
485	CH₃O^-	methoxy anion	¹A₁	C_3v
486	CH₃O⁺	Methoxy cation	³A₁	C_3v
487	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
488	NH₂OH	hydroxylamine	¹A^'	C_s
489	NH₂OH⁺	Hydroxylamine cation
490	NH₃O	Ammonia Oxide	¹A₁	C_3v
491	H₂POH	Phosphinous acid	¹A₁^'	CS trans
492	H₂POH	Phosphinous acid	¹A₁^'	CS cis
493	H₃PO	Phosphine oxide	¹A₁	C_3v
494	NH₂SH	Thiohydroxylamine
495	NH₂SH	Thiohydroxylamine
496	NH₃S	sulfidoazane
497	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
498	CH₃OH	Methyl alcohol	¹A^'	C_s
499	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
500	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

100

CH₃⁺

methyl cation

¹A₁^'

D_3h

101

SiH₃

Silyl radical

²A₁

C_3v

102

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

103

GeH₃

Germyl radical

²A₁

C_3v

104

GeH₃⁺

germyl cation

¹A₁^'

D_3h

105

CD₄

methane-d4

¹A₁

T_d

106

CH₂D₂

methane-d2

¹A₁

C_2v

107

CH₃D

methane-d

¹A₁

C_3v

108

CH₄

Methane

¹A₁

T_d

109

CH₄^-

Methane anion

²A₁

T_d

110

CH₄^-

Methane anion

²A₁

C_3v

111

CHD₃

methane-d3

¹A₁

C_3v

112

SiH₂D₂

silane-d2

113

SiH₄

Silane

¹A₁

T_d

114

GeH₄

Germane

¹A₁

T_d

115

SnH₄

Stannane

116

SiH₅⁺

Silane, protonated

117

Nitrogen atom

⁴S

K_h

118

Nitrogen atom

²D

K_h

119

N⁺

Nitrogen atom cation

³P

K_h

120

Phosphorus atom

⁴S

K_h

121

Vanadium atom

⁴F

K_h

122

V⁺

Vanadium atom cation

⁵D

K_h

123

Arsenic atomic

⁴S

K_h

124

As^-

Arsenic anion

³P

K_h

125

As⁺

Arsenic cation

³P

K_h

126

Antimony atom

127

phosphorus monohydride

³Σ^-

C_∞v

128

AsH

Arsenic monohydride

³Σ

C_∞v

129

AsH

Arsenic monohydride

¹Σ

C_∞v

130

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

131

SbH

Antimony monohydride

132

NH₂

Amino radical

²B₁

C_2v

133

NH₂⁺

Amino cation

³B₁

C_2v

134

NH₂⁺

Amino cation

¹A₁

C_2v

135

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

136

NH₃

Ammonia

¹A₁

C_3v

137

NH₃^-

Ammonia anion

²A₁

C_3v

138

NH₃⁺

ammonia cation

²A₂^"

D_3h

139

PH₃

Phosphine

¹A₁

C_3v

140

PH₃⁺

Phosphine cation

²A₁

C_3v

141

AsH₃

Arsine

¹A₁

C_3v

142

AsH₃⁺

Arsine cation

²A₁

C_3v

143

SbH₃

Stibine

144

AsH₄⁺

Arsonium

145

NH₄

Ammonium radical

146

NH₄⁺

ammonium cation

¹A₁

T_d

147

PH₄

Phosphoranyl radical

148

PH₄⁺

phosphonium cation

149

Oxygen atom

³S

K_h

150

O⁺

Oxygen atom cation

⁴S

K_h

151

Sulfur atom

³P

K_h

152

Sulfur atom

153

S^-

Sulfur atom anion

²P

K_h

154

S⁺

Sulfur atom cation

⁴S

K_h

155

Selenium atom

³P

K_h

156

Se^-

Selenium atom anion

²P

K_h

157

Se⁺

Selenium atom cation

⁴S

K_h

158

Tellurium atom

159

Te⁺

Tellurium atom cation

160

Hydroxyl radical

²Π

C_∞v

161

OH^-

hydroxide anion

¹Σ

C_∞v

162

OH⁺

hydoxyl cation

³Σ

C_∞v

163

Mercapto radical

²Π

C_∞v

164

HS^-

mercapto anion

¹Σ

C_∞v

165

HS⁺

sulfur monohydride cation

³Σ

C_∞v

166

CrH

Chromium hydride

⁶Σ

C_∞v

167

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

168

HSe

Selenium monohydride

²Π

C_∞v

169

HSe^-

selenium monohydride anion

¹Σ

C_∞v

170

HSe⁺

selenium monohydride cation

³Σ

C_∞v

171

TeH

Telluryl radical

172

H₂O

Water

¹A₁

C_2v

173

H₂O^-

water anion

²A₁

C_2v

174

H₂O^-

water anion

²A^'

C_s

175

H₂O⁺

water cation

²B₁

C_2v

176

HDO

Water-d1

¹A₁

C_2v

177

H₂S

Hydrogen sulfide

¹A₁

C_2v

178

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

179

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

180

H₂Se

Hydrogen selenide

¹A₁

C_2v

181

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

182

H₂Te

Hydrogen Telluride

183

H₃O⁺

hydronium cation

¹A₁

C_3v

184

H₃S⁺

Sulfonium cation

¹A₁

C_3v

185

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

186

Fluorine atom

²P

K_h

187

F^-

Fluorine atom anion

¹S

K_h

188

F⁺

Fluorine atom cation

³S

K_h

189

F⁺

Fluorine atom cation

¹D

K_h

190

Chlorine atom

²P

K_h

191

Cl^-

Chlorine atom anion

¹S

K_h

192

Cl⁺

Chlorine atom cation

³P

K_h

193

Cl⁺

Chlorine atom cation

¹D

K_h

194

Bromine atom

²P

K_h

195

Br^-

Bromine atom anion

¹S

K_h

196

Br⁺

Bromine atom cation

³P

K_h

197

I^-

Iodine atom anion

¹S

K_h

198

I⁺

Iodine atom cation

³P

K_h

199

Hydrogen fluoride

¹Σ

C_∞v

200

HF^-

hydrogen fluoride anion

²Σ

C_∞v

201

HF⁺

hydrogen fluoride cation

²Π

C_∞v

202

HCl

Hydrogen chloride

¹Σ

C_∞v

203

HCl^-

hydrogen chloride anion

²Σ

C_∞v

204

HCl⁺

hydrogen chloride cation

²Π

C_∞v

205

HBr

hydrogen bromide

¹Σ

C_∞v

206

HBr^-

hydrogen bromide anion

²Σ

C_∞v

207

HBr⁺

hydrogen bromide cation

²Π

C_∞v

208

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

209

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

210

Neon atom

¹S

K_h

211

Neon atom

212

Ne⁺

Neon atom cation

²P

K_h

213

Argon atom

¹S

K_h

214

Krypton atom

¹S

K_h

215

Kr⁺

Krypton cation

²P

K_h

216

Xenon atom

¹S

K_h

217

HeLi⁺

Helium Lithium cation

218

NeH

neon hydrogen

²Σ

C_∞v

219

ArH⁺

Argon hydride cation

¹Σ

C_∞v

220

KrH⁺

Protonated Krypton

¹Σ

C_∞v

221

XeH⁺

Xenon, protonated

¹Σ

C_∞v

222

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

223

Li₂

Lithium diatomic

¹Σ_g

D_∞v

224

NaLi

lithium sodium

¹Σ

C_∞v

225

LiK

Lithium Potassium

¹Σ

C_∞v

226

Na₂

Sodium diatomic

¹Σ_g

D_∞h

227

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

228

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

229

NaK

Sodium Potassium

¹Σ

C_∞v

230

NaK⁺

Sodium Potassium diatomic cation

231

K₂

Potassium diatomic

¹Σ_g

D_∞h

232

LiBe

Lithium Beryllium

²Σ

C_∞v

233

LiMg

Lithium magnesium

²Σ

C_∞v

234

NaBe

Sodium Beryllium

²Σ

C_∞v

235

NaMg

Sodium Magnesium

²Σ

C_∞v

236

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

237

Be₂

Beryllium diatomic

³Π_g

D_∞h

238

BeMg

Beryllium Magnesium

¹Σ

C_∞v

239

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

240

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

241

LiB

Lithium boride

³Π

C_∞v

242

LiAl

Lithium Aluminum

243

NaAl

Sodium aluminum

¹Σ

C_∞v

244

BeB

Beryllium monoboride

²Π

C_∞v

245

B₂

Boron diatomic

³Σ_g

D_∞h

246

B₂

Boron diatomic

¹Σ_g

D_∞h

247

B₂

Boron diatomic

⁵Σ_u

D_∞h

248

B₂⁺

Boron diatomic cation

²Π

D_∞h

249

BAl

Boron Aluminum

³Σ

C_∞v

250

BGa

Boron Gallium

³Σ

C_∞v

251

AlGa

Aluminum Gallium

³Σ

C_∞v

252

AlGa

Aluminum Gallium

¹Σ

C_∞v

253

Ga₂

Gallium diatomic

³P_iu

254

HBBH

Diborane(2)

³Σ_G

D_∞h

255

LiBH₄

Lithium borohydride

¹A₁

C_3v

256

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

257

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

258

B₂H₆

Diborane

¹A_g

D_2h

259

B₂H₆⁺

Diborane cation

260

Al₂H₆

dialane

¹A_G

D_2h

261

Ga₂H₆

digallane

¹A_G

D_2h

262

LiC

Lithium Carbide

⁴Σ

C_∞v

263

BeC

Beryllium Carbide

³Σ^-

C_∞v

264

BeC

Beryllium Carbide

265

CaC

Calcium monocarbide

266

boron monocarbide

⁴Σ^-

C_∞v

267

AlC

Aluminum carbide

⁴Σ

C_∞v

268

BSi

Boron silicide

⁴Σ

C_∞v

269

BSi

Boron silicide

²Σ

C_∞v

270

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

271

C₂

Carbon diatomic

³Σ_g^-

272

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

273

SiC

silicon monocarbide

³Σ

C_∞v

274

SiC

silicon monocarbide

¹Σ

C_∞v

275

GeC

Germanium monocarbide

¹Σ

C_∞v

276

GeC

Germanium monocarbide

277

SiGe

Silicon Germanium

278

Ge₂

Germanium diatomic

³Σ_g

D_∞h

279

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

280

C₂H

Ethynyl radical

²Σ

C_∞v

281

C₂H^-

Ethynyl anion

¹Σ

C_∞v

282

C₂H₂

Acetylene

¹Σ_g

D_∞h

283

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

284

C₂H₂⁺

acetylene cation

285

CCH₂

vinylidene

³B₂

C_2v

286

H₂CC^-

vinylidene anion

287

HCCH^-

acetylene anion

288

HCCH^-

acetylene anion

289

Si₂H₂

disilyne

290

Si₂H₂

disilyne

291

Si₂H₂

disilyne

292

Si₂H₂

disilyne

293

CH₃Li

methyl lithium

¹A₁

C_3v

294

CH₂BH

methyleneborane

¹A₁

C_2v

295

C₂H₃

vinyl

²A^'

C_s

296

C₂H₃^-

vinyl anion

¹A^'

C_s

297

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

298

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

299

C₂H₄

Ethylene

¹A_g

D_2h

300

C₂H₄^-

Ethylene anion

²A_g

C_2h

301

C₂H₄⁺

Ethylene cation

²B₃

D₂

302

Si₂H₄

Disilene

303

Si₂H₄

Disilene

304

Si₂H₄

Disilene

305

CH₃BH₂

methylborane

¹A^'

C_s

306

C₂H₅

Ethyl radical

²A^'

C_s

307

C₂H₅^-

Ethyl anion

¹A^'

C_s

308

C₂H₆

Ethane

¹A_1g

D_3d

309

C₂H₆

Ethane

¹A₁^'

D_3h

310

C₂H₆⁺

ethane cation

²B_g

C_2h

311

C₂H₆⁺

ethane cation

²A_g

C_i

312

Si₂H₆

disilane

¹E_u

D_3d

313

GeH₃CH₃

methyl germane

¹A₁

C_3v

314

C₂H₇⁺

Ethane, protonated

¹A

C₂

315

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

316

LiN

Lithium Nitride

³Σ

C_∞v

317

LiP

Lithium monophosphide

318

LiP

Lithium monophosphide

319

BeN

Beryllium mononitride

⁴Σ

C_∞v

320

BeN

Beryllium mononitride

²Π

C_∞v

321

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

322

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

323

MgN

Magnesium Nitride

324

MgN

Magnesium Nitride

325

Boron monophosphide

³Π

C_∞v

326

Boron monophosphide

¹Σ

C_∞v

327

AlP

Aluminum monophosphide

³Σ

C_∞v

328

AlP

Aluminum monophosphide

³Π

C_∞v

329

AlP

Aluminum monophosphide

¹Σ

C_∞v

330

GaN

Gallium mononitride

³Π

C_∞v

331

GaN

Gallium mononitride

¹Σ

C_∞v

332

GaP

Gallium monophosphide

³Σ

C_∞v

333

GaP

Gallium monophosphide

¹Σ

C_∞v

334

GaAs

Gallium arsenide

³Π

335

GaAs

Gallium arsenide

¹Σ

336

boron nitride

³Π

C_∞v

337

boron nitride

¹Σ

C_∞v

338

Cyano radical

²Σ

C_∞v

339

CN^-

cyanide anion

¹Σ

C_∞v

340

SiP

Silicon monophosphide

²Π

C_∞v

341

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

342

N₂

Nitrogen diatomic

343

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

344

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

345

Phosphorus mononitride

¹Σ

C_∞v

346

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

347

AsN

Arsenic mononitride

¹Σ

C_∞v

348

AsP

Arsenic monophosphide

¹Σ

C_∞v

349

HCN

Hydrogen cyanide

¹Σ

C_∞v

350

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

351

HNC⁺

hydrogen isocyanide cation

352

HCP⁺

Phosphaethyne cation

353

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

354

LiNH₂

lithium amide

355

HBNH

Boranimine

¹Σ

C_∞v

356

CNH₂

Aminomethylidyne radical

²B₂

C_2v

357

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

358

HCNH

methyleneazane

²A^'

CS cis

359

HCNH

methyleneazane

²A^'

CS trans

360

H₂NN

Isodiazene

361

N₂H₂

(E)-diazene

¹A_g

C_2h

362

N₂H₂

(Z)-Diazene

¹A₁

C_2v

363

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

364

CH₂NH

Methanimine

¹A^'

C_s

365

CH₂NH⁺

Methanimine cation

366

CHNH₂

aminomethylene

367

CHNH₂⁺

Aminocarbene cation

368

CH₂PH

Phosphaethene

¹A^'

C_s

369

BH₂NH₂

Boranamine

370

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

371

N₂H₄

Hydrazine

¹A

C₂

372

N₂H₄⁺

hydrazine cation

²A_G

C_2h

373

CH₃NH₂

methyl amine

¹A^'

C_s

374

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

375

SiH₃NH₂

Silane, amino

376

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

377

BH₃PH₃

borane phosphine

378

BH₃NH₃

borane ammonia

¹A₁

C_3v

379

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

380

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

381

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

382

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

383

N₂H₇⁺

ammonia ammonium dimer

384

LiO

lithium oxide

²Σ

C_∞v

385

LiS

Lithium monosulfide

²Π

C_∞v

386

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

387

NaO

sodium monoxide

²Σ

C_∞v

388

Potassium monoxide

²Σ

C_∞v

389

KO⁺

Potassium monoxide cation

³Σ

C_∞v

390

NaS

Sodium sulfide

²Π

C_∞v

391

LiSe

Lithium monoselenide

392

BeO

beryllium oxide

¹Σ

C_∞v

393

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

394

CaO

Calcium monoxide

¹Σ

C_∞v

395

CaS

Calcium sulfide

¹Σ

C_∞v

396

boron monoxide

²Σ

C_∞v

397

ScO

Scandium monoxide

²Σ

C_∞v

398

GaO

Gallium monoxide

²Σ

C_∞v

399

GaS

Gallium monosulfide

400

Carbon monoxide

¹Σ

C_∞v

401

Carbon monoxide

³Π

C_∞v

402

CO^-

carbon monoxide anion

²Π

C_∞v

403

CO⁺

carbon monoxide cation

²Σ

C_∞v

404

SiO

Silicon monoxide

¹Σ

C_∞v

405

SiS

silicon monosulfide

¹Σ

C_∞v

406

TiO

Titanium monoxide

³Δ

C_∞v

407

CSe

Carbon monoselenide

¹Σ

C_∞v

408

GeO

Germanium monoxide

¹Σ

C_∞v

409

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

410

GeS

Germanium monosulfide

¹Σ

C_∞v

411

SiSe

Silicon Monoselenide

412

SiSe⁺

Silicon Monoselenide cation

413

GeSe

Germanium monoselenide

414

Nitric oxide

²Π

C_∞v

415

NO^-

nitric oxide anion

³Σ

C_∞v

416

NO⁺

nitric oxide cation

¹Σ

C_∞v

417

Mononitrogen monosulfide

²Π

C_∞v

418

NS^-

nitrogen sulfide anion

³Σ

C_∞v

419

Phosphorus monoxide

²Π

C_∞v

420

phosphorus sulfide

²Σ

C_∞v

421

Vanadium monoxide

⁴Σ^-

422

NSe

Nitrogen monoselenide

²Π

C_∞v

423

AsS

Arsenic monosulfide

²Π

C_∞v

424

PSe

Phosphorus monoselenide

²Π

C_∞v

425

AsSe

Arsenic monoselenide

²Π

C_∞v

426

O₂

Oxygen diatomic

³Σ_g

D_∞h

427

O₂

Oxygen diatomic

¹Δ_g

D_∞h

428

O₂^-

oxygen diatomic anion

²Π

D_∞h

429

O₂^--

dioxygen dianion

430

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

431

Sulfur monoxide

³Σ

C_∞v

432

Sulfur monoxide

¹Σ

C_∞v

433

SO⁺

sulfur monoxide cation

²Π

C_∞v

434

S₂

Sulfur diatomic

³Σ_g

D_∞h

435

SeO

Selenium monoxide

³Σ

C_∞v

436

TeO

Tellurium monoxide

437

Se₂

Selenium diatomic

³Σ_g

D_∞h

438

Te₂

Tellurium diatomic

439

LiOH

lithium hydroxide

¹Σ

C_∞v

440

KOH

Potassium hydroxide

¹Σ

C_∞v

441

BeOH

beryllium monohydroxide

²A^'

C_s

442

BeOH

beryllium monohydroxide

²Σ

C_∞v

443

HBO

Boron hydride oxide

¹Σ

C_∞v

444

HBS

hydrogen boron sulfide

¹Σ

C_∞v

445

COH

Hydroxymethylidyne

446

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

447

HCO

Formyl radical

²A^'

C_s

448

HCO^-

formyl anion

¹A^'

C_s

449

HCO⁺

Formyl cation

¹Σ

C_∞v

450

HNO

Nitrosyl hydride

¹A^'

C_s

451

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

452

NOH

Hydroxyimidogen

³A^"

C_s

453

NOH⁺

O-protonated nitric oxide

²A^'

C_s

454

HNS^-

Sulfur imide anion

²A

C_s

455

HO₂

Hydroperoxy radical

²A^"

C_s

456

HO₂⁺

Hydroperoxy cation

³A^"

C_s

457

HSO⁺

Sulfur Monoxide, S-protonated

458

SOH

Sulfur Hydroxide

459

SOH⁺

Sulfur Monoxide, protonated

460

HS₂

Thiosulfeno radical

²A^"

C_s

461

H₂CO

Formaldehyde

¹A₁

C_2v

462

H₂CO^-

formaldehyde anion

²A^'

C_s

463

H₂CO^-

formaldehyde anion

464

H₂CO⁺

formaldehyde cation

²B₂

C_2v

465

HOCH

hydroxycarbene

¹A^'

CS trans

466

HOCH

hydroxycarbene

¹A^'

CS cis

467

H₂CS

Thioformaldehyde

¹A₁

C_2v

468

H₂CS^-

thioformaldehyde anion

469

H₂CS^-

thioformaldehyde anion

470

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

471

H₂CSe

Selenoformaldehyde

472

H₂NO

nitroxide

²B₁

C_2v

473

H₂NO

nitroxide

²A^'

C_s

474

H₂O₂

Hydrogen peroxide

¹A

C₂

475

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

476

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

477

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

478

H₂OO

water oxide

479

HOSH

hydrogen thioperoxide

480

H₂S₂

Disulfane

¹A

C₂

481

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

482

H₂Se₂

hydrogen diselenide

483

CH₂OH

Hydroxymethyl radical

²A

C₁

484

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

485

CH₃O^-

methoxy anion

¹A₁

C_3v

486

CH₃O⁺

Methoxy cation

³A₁

C_3v

487

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

488

NH₂OH

hydroxylamine

¹A^'

C_s

489

NH₂OH⁺

Hydroxylamine cation

490

NH₃O

Ammonia Oxide

¹A₁

C_3v

491

H₂POH

Phosphinous acid

¹A₁^'

CS trans

492

H₂POH

Phosphinous acid

¹A₁^'

CS cis

493

H₃PO

Phosphine oxide

¹A₁

C_3v

494

NH₂SH

Thiohydroxylamine

495

NH₂SH

Thiohydroxylamine

496

NH₃S

sulfidoazane

497

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

498

CH₃OH

Methyl alcohol

¹A^'

C_s

499

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

500

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

501

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

502

CH₃OH⁺

Methyl alcohol cation

²A

C₁

503

CH₃SH

Methanethiol

¹A^'

C_s

504

CH₃SH⁺

Methanethiol cation

²A^"

C_s

505

SiH₃OH

silanol

506

NH₂OH₂⁺

protonated hydroxylamine

507

NH₃OH⁺

N-protonated hydroxylamine

508

H₂OH₂O

water dimer

¹A^'

C_s

509

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

510

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

511

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

512

LiF

lithium fluoride

¹Σ

C_∞v

513

LiCl

lithium chloride

¹Σ

C_∞v

514

NaF

sodium fluoride

¹Σ

C_∞v

515

NaF⁺

sodium fluoride cation

²Σ

C_∞v

516

NaCl

Sodium Chloride

¹Σ

C_∞v

517

LiBr

Lithium Bromide

¹Σ

C_∞v

518

LiI

Lithium Iodide

519

NaI

Sodium Iodide

520

LiF⁺

lithium fluoride cation

²Π

C_∞v

521

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

522

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

523

TiCl

Titanium Monochloride

⁴Σ

C_∞v

524

ZnF

Zinc monofluoride

²Σ

C_∞v

525

CaBr

Calcium monobromide

526

Boron monofluoride

¹Σ

C_∞v

527

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

528

AlCl

Aluminum monochloride

¹Σ

C_∞v

529

ScF

Scandium monofluoride

¹Σ

C_∞v

530

BBr

Boron monobromide

¹Σ

C_∞v

531

GaF

Gallium monofluoride

¹Σ

C_∞v

532

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

533

AlBr

Aluminum monobromide

534

GaCl

Gallium monochloride

¹Σ_G

C_∞v

535

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

536

AlI

Aluminum monoiodide

537

GaBr

Gallium monobromide

538

Fluoromethylidyne

²Π

C_∞v

539

SiF

silicon monofluoride

²Π

C_∞v

540

SiF^-

silicon monofluoride anion

³Σ

C_∞v

541

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

542

SiCl

Clorosilylidyne

²Π

C_∞v

543

CBr

Carbon monobromide

²Π

C_∞v

544

GeF

Germanium monofluoride

²Π

C_∞v

545

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

546

GeCl

Germanium monochloride

²Π

C_∞v

547

GeCl⁺

Germanium monochloride cation

548

SiBr

Silicon monobromide

²Π

C_∞v

549

SiBr⁺

Silicon monobromide cation

550

NCl

nitrogen monochloride

³Σ

C_∞v

551

AsF

Arsenic monofluoride

³Σ

C_∞v

552

AsF

Arsenic monofluoride

¹Δ

C_∞v

553

NBr

nitrogen monobromide

³Σ^-

C_∞v

554

AsCl

Arsenic monochloride

³Σ

C_∞v

555

PBr

Phosphorus monobromide

556

Oxygen monofluoride

²Π

C_∞v

557

ClO

Monochlorine monoxide

²Π

C_∞v

558

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

559

Monosulfur monofluoride

²Π

C_∞v

560

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

561

SCl

sulfur monochloride

²Π

C_∞v

562

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

563

BrO

Bromine monoxide

²Π

C_∞v

564

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

565

BrO⁺

Bromine monoxide cation

566

SeF

Selenium monofluoride

²Π

C_∞v

567

SBr

Sulfur monobromide radical

568

SBr⁺

Sulfur monobromide cation

569

SeCl

Selenium monochloride

²Π

C_∞v

570

Iodine monoxide

571

SeBr

Selenium monobromide

572

BrCl

Bromine monochloride

¹Σ

C_∞v

573

F₂

Fluorine diatomic

¹Σ_g

D_∞h

574

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

575

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

576

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

577

ClF⁺

clorine monofluoride cation

²Π

C_∞v

578

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

579

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

580

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

581

BrF

Bromine monofluoride

¹Σ

C_∞v

582

Iodine monofluoride

¹Σ

C_∞v

583

Br₂

Bromine diatomic

¹Σ_g

D_∞h

584

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

585

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

586

ICl

Iodine monochloride

¹Σ

C_∞v

587

IBr

Iodine monobromide

¹Σ

C_∞v

588

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

589

HCF

Fluoromethylene

¹A^'

C_s

590

HCF

Fluoromethylene

³A^"

C_s

591

HCCl

Chloromethylene

¹A^'

C_s

592

HCCl

Chloromethylene

³A^"

C_s

593

HSiF

fluorosilylene

594

HSiCl

Chlorosilylene

595

HSiBr

monobromosilylene

596

CHBr

bromomethylene

¹A^'

C_s

597

CHBr

bromomethylene

³A^"

C_s

598

HOF

Hypofluorous acid

¹A^'

C_s

599

HOCl

hypochlorous acid

¹A^'

C_s

600

HOCl⁺

hypochlorous acid cation

601

HOBr

Hypobromous acid

¹A^'

C_s

602

HOBr⁺

Hypobromous acid cation

²A^"

C_s

603

HOI

Hypoiodous acid

604

F₂H⁺

Fluorine, protonated

¹A^'

C_s

605

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

606

ClFH⁺

Chlorine fluoride, F-protonated

607

FClH⁺

Chlorine fluoride, Cl-protonated

608

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

609

CH₂Br

bromomethyl radical

²A^'

C_s

610

CH₂Br

bromomethyl radical

611

CH₂F

fluoromethyl radical

²A

C_s

612

CH₂F⁺

fluoromethyl cation

613

CH₂Cl⁺

chloromethyl cation

614

CH₂Cl

chloromethyl radical

²A^'

C_s

615

CH₂Cl

chloromethyl radical

²B₁

C_2v

616

NH₂Cl

chloramine

¹A^'

C_s

617

CH₃F⁺

methyl fluoride cation

618

CD₃F

methylfluoride-d3

¹A₁

C_3v

619

CH₃F

Methyl fluoride

¹A₁

C_3v

620

CD₃Cl

methyl chloride d3

¹A₁

C_3v

621

CH₃Cl

Methyl chloride

¹A₁

C_3v

622

CH₃Cl⁺

Methyl chloride cation

623

SiH₃F

monofluorosilane

¹A₁

C_3v

624

SiH₃Cl

chlorosilane

¹A₁

C₁

625

CH₃Br

methyl bromide

¹A₁

C_3v

626

GeH₃F

monofluorogermane

627

GeH₃Cl

monochlorogermane

628

SiH₃Br

bromosilane

¹A₁

C_3v

629

SiH₃I

Silyl Iodide

630

NH₃Cl⁺

protonated monochloroammonia

631

CH₃ClH⁺

methyl chloride, protonated

632

NH₄Cl

Ammonium chloride

633

LiNe⁺

Lithium Neon cation

634

Ne₂

Neon diatomic

¹Σ_g

D_∞h

635

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

636

Ar₂

Argon diatomic

¹S_g

D_∞h

637

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

638

Li₃

Lithium trimer

²B₂

C_2v

639

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

640

C₃

carbon trimer

¹Σ_g

D_∞h

641

C₃

carbon trimer

¹A₁

C_2v

642

SiC₂

Silicon dicarbide

643

C₃H₃

cyclopropenyl radical

²A^'

C_s

644

C₃H₄

cyclopropene

¹A₁

C_2v

645

CH₂CCH₂

allene

¹A₁

D_2d

646

CH₃CCH

propyne

¹A^'

C_3v

647

C₃H₅

Allyl radical

²A₂

C_2v

648

C₃H₅

Allyl radical

²A^"

C_s

649

C₃H₅⁺

Allyl cation

¹A₁

C_2v

650

CH₃CHCH

1-propenyl radical

²A^'

C_s

651

C₃H₆

Cyclopropane

¹A₁^'

D_3h

652

CH₂CHCH₃

Propene

¹A^'

C_s

653

C₃H₇

n-Propyl radical

²A^"

C₁

654

C₃H₇⁺

cyclopropane, protonated

655

CH₃CHCH₃

Isopropyl radical

²A

C₂

656

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

657

C₃H₈

Propane

¹A₁

C_2v

658

Si₃H₈

trisilane

659

LiCN

lithium cyanide

¹Σ

C*V LiCN

660

LiCN

lithium cyanide

¹A^'

C_s

661

LiCN

lithium cyanide

¹Σ

C*V LiNC

662

NaCN

Sodium Cyanide

¹Σ

C_∞v

663

NaCN

Sodium Cyanide

¹A

C_s

664

NaCN

Sodium Cyanide

¹Σ

C_∞v

665

KCN

Potassium cyanide

¹Σ

C_∞v

666

KCN

Potassium cyanide

¹Σ

C_∞v

667

KCN

Potassium cyanide

¹A^'

C_s

668

ZnCN

Zinc monocyanide

²Σ

C_∞v

669

ZnNC

Zinc isocyanide

²Σ

C_∞v

670

AlCN

Aluminum monocyanide

671

AlNC

Aluminum isocyanide

672

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

673

CNN

Diazocarbene

674

NCN

Cyanoimidogen

³Σ_g

D_∞h

675

NCN

Cyanoimidogen

¹Σ_g

D_∞h

676

N₃

azide radical

²Π_g

D_∞h

677

N₃⁺

azide cation

³Σ_g

D_∞h

678

N₃⁺

azide cation

³Σ

C_∞v

679

HCCN

cyanomethylene

³A^"

C_s

680

HCCN

cyanomethylene

³Σ

C_∞v

681

HCCN

cyanomethylene

682

HN₃

hydrogen azide

¹A^'

C_s

683

HN₃⁺

Hydrazoic acid cation

684

HNCNH

diiminomethane

¹A

C₂

685

NH₂CN

cyanamide

¹A₁

C_2v

686

HNNNH⁺

1,2-Triazadienium

687

NH₂NN⁺

hydrazoic acid, protonated

688

CH₃CN

Acetonitrile

¹A₁

C_3v

689

CH₃CN^-

acetonitrile anion

²E

C_3v

690

CH₃CN^-

acetonitrile anion

²A^'

C_s

691

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

692

CHNCH₂

2H-Azirine

693

CHNHCH

1H-Azirine

694

H₂CCNH

Ethenimine

695

H₂CNCH

methyleneaminomethylene

696

HCCNH₂

Ethynamine

697

HCNCH₂⁺

2H-Azirine cation

698

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

699

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

700

NH₂CNH⁺

cyanamide, cn protonated

701

NH₃CN⁺

cyanamide, amine protonated

702

CH₂CHNH

vinylazine

²A^"

CS cis

703

CH₂CHNH

vinylazine

²A^"

CS trans

704

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

705

CH₃CHNH

ethanimine

¹A^'

CS NH down

706

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

707

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

708

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

709

CH₃CH₂NH₂

Ethylamine

710

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

711

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

712

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

713

Li₂O

dilithium oxide

¹Σ_g

D_∞h

714

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

715

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

716

Li₂S

dilithium sulfide

¹A₁

C_2v

717

Na₂O

disodium monoxide

¹Σ_g

Linear

718

Na₂O

disodium monoxide

¹A₁

C_2v

719

Na₂S

Sodium sulfide

720

Na₂S

Sodium sulfide

721

LiO₂

Lithium dioxide

722

NaO₂

Sodium superoxide

723

CCO

Dicarbon monoxide

³Σ

C_∞v

724

CCO

Dicarbon monoxide

¹Π

C_∞v

725

NCO

isocyanato radical

²Π

C_∞v

726

N₂O

Nitrous oxide

¹Σ

C_∞v

727

N₂O^-

Nitrous oxide anion

²A^'

C_s

728

NNS

Nitrogen sulfide

¹Σ

C_∞v

729

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

730

CO₂

Carbon dioxide

¹Σ_g

D_∞h

731

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

732

OCS

Carbonyl sulfide

¹Σ

C_∞v

733

CS₂

Carbon disulfide

¹Σ_g

D_∞h

734

CS₂^-

Carbon disulfide anion

²A₁

C_2v

735

TiO₂

Titanium dioxide

¹A₁

C_2v

736

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

737

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

738

OCSe

Carbonyl selenide

¹Σ

C_∞v

739

SCSe

Carbon sulfide selenide

740

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

741

CSe₂

Carbon diselenide

¹A₁

D_∞h

742

SCTe

Carbon sulfide Telluride

743

NO₂

Nitrogen dioxide

²A₁

C_2v

744

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

745

NSO

sulfinyl amidogen

746

SNO

Nitrogen oxide sulfide

747

AsO₂

Aresenic dioxide

²A₁

C_2v

748

O₃

Ozone

¹A₁

C_s

749

SO₂

Sulfur dioxide

¹A₁

C_2v

750

SSO

Disulfur monoxide

¹A^'

C_s

751

S₃

Sulfur trimer

¹A₁

C_2v

752

S₃

Sulfur trimer

753

S₃^-

Sulfur trimer anion

²B₁

C_2v

754

S₃⁺

Sulfur trimer cation

²B₂

C_2v

755

SeO₂

Selenium dioxide

¹A₁

C_2v

756

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

757

TeO₂

Tellurium Dioxide

758

HCCO

ketenyl radical

²Π

C_∞v

759

HCCO

ketenyl radical

²A^"

C_s

760

HCNO

fulminic acid

¹Σ

C_∞v

761

HCNO

fulminic acid

¹A^'

C_s

762

HNCS

Isothiocyanic acid

763

HNCS

Isothiocyanic acid

764

HSCN

thiocyanic acid

¹A^'

C_s

765

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

766

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

767

HCOO

formate neutral radical

²A^'

C_s

768

HOCO

Hydrocarboxyl radical

¹A^'

cis

769

HOCO

Hydrocarboxyl radical

¹A^'

trans

770

O₃H⁺

protonated ozone

¹A^'

C_s

771

O₃H⁺

protonated ozone

772

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

773

C₂H₂O

Oxirene

¹A₁

C_2v

774

CH₂CO

Ketene

¹A₁

C_2v

775

CH₂CS

Thioketene

776

Be(OH)₂

Beryllium hydroxide

777

Be(OH)₂

Beryllium hydroxide

778

Be(OH)₂

Beryllium hydroxide

779

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

780

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

781

NH₂NO

Nitrosamide

¹A

C₁

782

H₂COO

Dioxymethyl radical

²A^'

C_s

783

H₂COO⁺

dioxymethyl cation

²A^'

C_s

784

HCOOH

Formic acid

¹A^'

C_s

785

HCOOH

Formic acid

786

H₂O₃

Hydrogen trioxide

¹A

C₂

787

HSSSH

trisulfane

¹A

C₂

788

HSSSH

trisulfane

¹A^'

C_s

789

NaOCH₃

Sodium methoxide

¹A₁

C_3v

790

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

791

BH₃CO

Borane carbonyl

¹A₁

C_3v

792

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

793

CH₂COH⁺

ketene, protonated

794

CH₂NOH

formaldoxime

¹A^'

C_s

795

CH₃NO

nitrosomethane

¹A^'

C_s

796

CHONH₂

formamide

¹A^'

Planar

797

CHONH₂

formamide

¹A

Non-Planar

798

CNOH₃

1,2-oxaziridine

¹A

C₁

799

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

800

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

801

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

802

CHSNH₂

thioformamide

803

NHCHSH

Methanimidothioic acid

804

C₂H₄O

Ethylene oxide

¹A₁

C_2v

805

C₂H₄O⁺

ethylene oxide cation

806

CH₃CHO

Acetaldehyde

¹A^'

C_s

807

CH₃CHO⁺

acetaldehyde cation

808

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

809

C₂H₄S

Thiirane

¹A₁

C_2v

810

CH₂CHSH

Ethenethiol

811

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

812

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

813

NH₂CHOH⁺

Formamide, O-protonated

814

CH₂(OH)₂

methanediol

¹A

C₂

815

CH₃SSH

Hydrogen methyl disulfide

816

HSCH₂SH

Methanedithiol

817

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

818

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

819

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

820

CH₃CH₂O

Ethoxy radical

²A^'

C_s

821

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

822

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

823

CH₃OCH₂

methoxymethyl radical

²A

C₁

824

NH₂CH₂OH

aminomethanol

825

CH₃CH₂OH

Ethanol

¹A^'

C_s

826

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

827

CH₃CH₂SH

ethanethiol

¹A^'

C_s

828

CH₃CH₂SH

ethanethiol

¹A

C₁

829

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

830

CH₃SCH₃⁺

dimethyl sulfide cation

831

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

832

CuF₂

Copper difluoride

²Π_g

D_∞h

833

CNF

iso cyanogen fluoride

¹Σ

C_∞v

834

BrCN

Cyanogen bromide

¹Σ

C_∞v

835

ICN

Cyanogen iodide

¹Σ

C_∞v

836

FBO

Boron monofluoride monoxide

837

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

838

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

839

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

840

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

841

BeBr₂

Beryllium bromide

842

CaBr₂

Calcium dibromide

843

FCO

Carbonyl fluoride

²A^'

C_s

844

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

845

ClCO

carbonyl monochloride

²A^'

C_s

846

BF₂

Boron difluoride radical

²A₁

C_2v

847

FNO

Nitrosyl fluoride

¹A^'

C_s

848

ClNO

Nitrosyl chloride

¹A^'

C_s

849

FNS

Thionitrosyl fluoride

¹A^'

C_s

850

FSN

Thiazyl fluoride

¹A^'

C_s

851

OPCl

Phosphorus oxychloride

852

INO

Nitrosyl iodide

¹A^'

C_s

853

CF₂

Difluoromethylene

¹A₁

D_∞h

854

CFCl

chlorofluoromethylene

¹A^'

C_s

855

SiF₂

Silicon difluoride

¹A₁

C_2v

856

SiF₂

Silicon difluoride

³B₁

C_2v

857

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

858

GeF₂

Germanium difluoride

¹A₁

C_2v

859

GeCl₂

Germanium dichloride

¹A₁

C_2v

860

CBr₂

dibromomethylene

¹A₁

C_2v

861

CBr₂

dibromomethylene

³B₁

C_2v

862

FOO⁺

Fluorine dioxide cation

863

OClO

Chlorine dioxide

²B₁

D_∞h

864

OClO^-

Chlorine dioxide anion

¹A^'

C_s

865

ClSO

Sulfur chloride oxide

²A^"

C_s

866

BrOO

Bromine dioxide

867

OBrO

Bromine dioxide radical

²B₁

C_2v

868

PF₂

Phosphorus difluoride

869

PF₂⁺

Phosphorus difluoride cation

870

FClO

chlorosyl fluoride

¹A^'

C_s

871

ClOF

Chlorine hypofluorite

¹A^'

C_s

872

SF₂

sulfur difluoride

¹A₁

C_2v

873

SF₂^-

sulfur difluoride anion

²A^'

C_s

874

SF₂^-

sulfur difluoride anion

²Π

D_∞h

875

SCl₂

Sulfur dichloride

¹A₁

C_2v

876

SeF₂

Selenium difluoride

877

SeCl₂

Selenium Dichloride

878

SBr₂

Sulfur dibromide

879

SeBr₂

Selenium dibromide

880

F₃^-

trifluoride anion

¹Σ_g

D_∞h

881

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

882

Br₃^-

tribromide anion

883

I₃^-

triiodide

884

SFCl

Sulfur chloride fluoride

885

HCCF

Fluoroacetylene

¹Σ

C_∞v

886

HCCCl

Chloroacetylene

¹Σ

C_∞v

887

HCCBr

bromoacetylene

¹Σ

C_∞v

888

HFCO⁺

formyl fluoride cation

²A^'

C_s

889

CHCl₂

dichloromethyl radical

²B₁

C_2v

890

CHCl₂

dichloromethyl radical

²A^'

C_s

891

CHF₂

difluoromethyl radical

²A

C_s

892

CHF₂⁺

difluoromethyl cation

893

CHFCl

Chlorofluoromethyl radical

894

CHFCl⁺

Chlorofluoromethyl cation

895

CHCl₂⁺

dichloromethyl cation

896

CHBr₂

dibromomethyl radical

897

NHF₂

difluoramine

898

NHCl₂

dichloroamine

899

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

900

SiH₂F₂

difluorosilane

901

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

902

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

903

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

904

CH₂FI

fluoroiodomethane

905

CH₂Br₂

dibromomethane

¹A₁

C_2v

906

CH₂ClI

chloroiodomethane

907

CH₂I₂

Diiodomethane

908

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

909

CH₃MgBr

Methyl Magnesium Bromide

910

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

911

C₂H₃I

Vinyl iodide

912

CH₂FOH

fluoromethanol

913

CH₃OCl

methyl hypochlorite

¹A^'

C_s

914

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

915

CHClCH₃

1-chloroethyl radical

²A

C₁

916

C₂H₅Br

Ethyl bromide

¹A^'

C_s

917

C₂H₅I

Ethyl iodide

918

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

919

XeF₂

Xenon difluoride

920

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

921

C₄

Carbon tetramer

³Σ_g

D_∞h

922

C₄

Carbon tetramer

923

C₄H₂

Diacetylene

¹Σ_g

D_∞h

924

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

925

C₄H₄

cyclobutadiene

¹A_g

D_2h

926

C₄H₄

Tetrahedrane

927

C₄H₆

1-Methylcyclopropene

¹A

C₁

928

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

929

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

930

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

931

C₄H₈

methylcyclopropane

¹A^'

C_s

932

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

933

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

934

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

935

Li₃N

trilithium nitride

¹A^'

D_3h

936

Li₃N

trilithium nitride

¹A₁

C_3v

937

C₂N₂

Cyanogen

¹Σ_g

D_∞h

938

As₄

Arsenic tetramer

¹A₁

T_d

939

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

940

H₂CNCN

cyanamide, methylene

941

HNCCNH

Ethenediimine

942

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

943

CH₃N₃

methyl azide

¹A^'

C_s

944

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

945

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

946

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

947

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

948

C₂H₅CN

ethyl cyanide

¹A^'

C_s

949

CH₅N₃

Guanidine

¹A

C₁

950

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

951

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

952

H₂NCHCHNH₂

diaminoethylene

953

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

954

CH₆N₃⁺

guanidinium

¹A₁

D₃

955

CH₇N₃

triaminomethane

956

C₄H₈

cyclobutane

¹A₁

D_2d

957

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

958

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

959

N(SiH₃)₃

trisilylamine

960

(CH₃)₃NH⁺

protonated trimethyl amine

961

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

962

K₂O₂

dipotassium dioxide

963

C₃O

Tricarbon monoxide

¹Σ

C_∞v

964

ONNO

NO dimer

¹A_g

trans C2H

965

ONNO

NO dimer

¹A₁

cis C2V

966

S₂N₂

Disulfur dinitride

¹A_G

D_2h

967

CS₃^--

Carbonotrithioate

968

NO₃^-

nitrate anion

¹A₁^'

D_3h

969

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

970

SO₃

Sulfur trioxide

¹A₁^'

D_3h

971

SO₃^--

Sulfate dianion

972

SeO₃

selenium trioxide

¹A₁^'

D_3h

973

S₄

Sulfur tetramer

974

S₄

Sulfur tetramer

975

S₄

Sulfur tetramer

976

TeO₃

Tellurium trioxide

977

HNO₃

Nitric acid

¹A^'

C_s

978

HSO₃

Hydroxysulfonyl radical

²A

C₁

979

NH₂NO₂

nitramide

¹A^'

C_s

980

C₃H₂O

Propadienal

981

C₃H₂O

Propadienal

982

C₂H₂O₂

Ethanedial

¹A_g

C_2h

983

H₂CO₃

Carbonic acid

¹A₁

C_2v

984

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

985

H₂SO₃

Sulfurous acid

¹A^'

C_s

986

C₂H₃NO

Nitrosoethylene

987

CH₃NCO

methylisocyante

988

HOCH₂CN

cyanomethanol

989

CH₃NO₂

Methane, nitro-

¹A^'

C_s

990

NH₂COOH

Carbamic acid

¹A^'

C_s

991

NH₂COOH

Carbamic acid

¹A

C₁

992

H₃AlO₃

Aluminum hydroxide

993

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

994

CH₂CHCHO

Acrolein

¹A^'

C_s

995

CH₂CHCHO

Acrolein

996

NH₂CONH₂

Urea

¹A

C₂

997

NH₂CONH₂

Urea

¹A^'

C_s

998

NH₂CONH₂

Urea

¹A₁

C_2v

999

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1000

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1001

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1002

CH₂C(OH)NH₂

1-amino vinyl alchohol

1003

CH₃C(OH)=NH

Ethaninidic acid

1004

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1005

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1006

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1007

CH₃CSNH₂

Ethanethioamide

1008

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1009

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1010

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1011

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1012

C₃H₅OH

Cyclopropanol

¹A

C₁

1013

C₃H₆O

2-Propen-1-ol

¹A

C₁

1014

C₃H₆O

Acetone enol

¹A^'

C_s

1015

C₃H₆O

Oxetane

¹A₁

C_2v

1016

C₃H₆O

Oxetane

¹A^'

C_s

1017

CH₃CH₂CHO

Propanal

¹A^'

C_s

1018

CH₃COCH₃

Acetone

¹A₁

C_2v

1019

CH₃COCH₃^-

acetone anion

²A^'

C_s

1020

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1021

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1022

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1023

C₃H₇OH

1-Propanol

1024

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1025

Li₂F₂

Lithium fluoride dimer

1026

FNO₂

Nitryl fluoride

¹A₁

C_2v

1027

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1028

ClONO

chlorine nitrite

¹A^'

CS cis

1029

CF₂O

Carbonic difluoride

¹A₁

C_2v

1030

CF₂O⁺

Carbonic difluoride cation

1031

Cl₂CS

Thiophosgene

¹A₁

C_2v

1032

BF₃

Borane, trifluoro-

¹A^'

D_3h

1033

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1034

BF₃⁺

boron trifluoride cation

1035

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1036

BClF₂

Chlorodifluoroborane

1037

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1038

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1039

BCl₃⁺

Boron Trichloride cation

1040

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1041

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1042

BBr₃

Boron tribromide

¹A₁^'

D_3h

1043

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1044

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1045

CF₂Cl

difluorochloromethyl radical

1046

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1047

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1048

CFCl₂

dichlorofluoromethyl radical

1049

CBr₃

tribromomethyl radical

1050

FOOF

Perfluoroperoxide

¹A

C₂

1051

ClO₂F

Chloryl fluoride

¹A^'

C_s

1052

F₂SO

Thionyl Fluoride

¹A^'

C_s

1053

ClOOCl

Dichlorine dioxide

¹A

C₂

1054

SSCl₂

Thiothionyl chloride

1055

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1056

NCl₃

nitrogen trichloride

¹A₁

C_3v

1057

SbF₃

Antimony Trifluoride

1058

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1059

SbCl₃

Antimony Trichloride

1060

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1061

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1062

NI₃

Nitrogen triiodide

1063

PI₃

Phosphorus triiodide

1064

SF₃

Sulfur trifluoride

²A^'

C_s

1065

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1066

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1067

IF₃

iodone trifluoride

1068

HClO₃

Chloric Acid

¹A^'

C_s

1069

HClO₃

Chloric Acid

¹A

C₁

1070

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1071

SiHF₃

trifluorosilane

1072

CDCl₃

trichloromethane-d

¹A₁

C_3v

1073

CHCl₃

Chloroform

¹A₁

C_3v

1074

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1075

CHFClBr

fluorochlorobromomethane

¹A

C₁

1076

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1077

CHF₂I

difluoroiodomethane

1078

CHBr₂F

dibromofluoromethane

1079

CHFClI

fluorochloroiodomethane

1080

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1081

AsF₃H⁺

Arsenic trifluoride, protonated

1082

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1083

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1084

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1085

CHBrCHBr

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

1086

CHBrCHBr

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

1087

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1088

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1089

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1090

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1091

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1092

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1093

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1094

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1095

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1096

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1097

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1098

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1099

CH₂CHCH₂F

Allyl Fluoride

1100

CH₂CHCH₂F

Allyl Fluoride

1101

CH₃CHCHF

trans-1-Fluoro-1-propene

1102

CH₂FCH₂OH

2-fluoroethanol

1103

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1104

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1105

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1106

CH₂FCH₂CH₃

1-Fluoropropane

1107

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1108

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1109

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1110

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1111

B₅H₉

pentaborane9

1112

C₅H₄

pentatetraene

1113

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1114

C₅H₆

Propellane

¹A₁

D_3h

1115

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1116

C₅H₈

1-pentyne

¹A^'

C_s

1117

C₅H₈

Bicyclo[1.1.1]pentane

1118

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1119

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1120

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1121

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1122

C₄H₄N

pyrrolide radical

²A₂

C_2v

1123

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1124

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1125

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1126

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1127

C₄H₅N

Pyrrole

¹A₁

C_2v

1128

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1129

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1130

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1131

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1132

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1133

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1134

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1135

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1136

B₂O₃

diboron trioxide

1137

B₂O₃

diboron trioxide

1138

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1139

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1140

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1141

HOONO₂

peroxy nitric acid

¹A

C₁

1142

HSO₄^-

bisulfate anion

¹A^'

C_s

1143

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1144

CHOCOOH

oxo acetic acid

¹A^'

C_s

1145

CHOOCHO

diformyl ether

1146

H₂SeO₄

Selenic acid

¹A

C₂

1147

C₃H₃NO

Isoxazole

¹A^'

C_s

1148

C₃H₃NO

Oxazole

¹A^'

C_s

1149

C₃H₃NS

Thiazole

1150

H₃PO₄

Phosphoric Acid

¹A

C₃

1151

C₄H₄O

Furan

¹A₁

C₂

1152

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1153

C₄H₄Se

selenophene

1154

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1155

HOCHCCHOH

allenediol

¹A

C₂

1156

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1157

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1158

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1159

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1160

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1161

CH₂CHSCHCH₂

Divinyl sulfide

1162

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1163

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1164

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1165

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1166

C₄H₁₀O

1-Butanol

¹A^'

C_s

1167

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1168

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1169

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1170

C₄H₉SH

1-Butanethiol

1171

ClONO₂

Chlorine nitrate

¹A^'

C_s

1172

BrONO₂

Bromine nitrate

¹A^'

C_s

1173

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1174

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1175

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1176

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1177

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1178

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1179

CCl₄

Carbon tetrachloride

¹A₁

T_d

1180

CBrCl₂F

bromodichlorofluoromethane

1181

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1182

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1183

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1184

CBr₂ClF

dibromochlorofluoromethane

1185

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1186

CCl₃I

trichloroiodomethane

1187

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1188

CFClBrI

fluorochlorobromoiodomethane

1189

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1190

CF₂I₂

difluorodiiodomethane

1191

CBr₄

Carbon tetrabromide

¹A₁

T_d

1192

CCl₂I₂

dichlorodiiodomethane

1193

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1194

GeBr₄

Germanium tetrabromide

1195

CI₄

tetraiodomethane

1196

SiI₄

silicon tetraiodide

1197

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1198

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1199

SeF₄

Selenium tetrafluoride

1200

SCl₄

Sulfur tetrachloride

1201

HClO₄

perchloric acid

¹A

C_s

1202

CF₃OH

trifluoromethanol

¹A^'

C_s

1203

CH₂ClCCCl

1,3-dichloropropyne

1204

CHCl₂CCH

3,3-dichloropropyne

1205

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1206

CHCl₂CHO

dichloroacetaldehyde

1207

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1208

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1209

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1210

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1211

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1212

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1213

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1214

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1215

CH₂FCH₂CH₂F

1,3-difluoropropane

1216

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1217

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1218

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1219

XeF₄

Xenon tetrafluoride

1220

C₂H₂N₂O

Furazan

1221

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1222

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1223

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1224

C₆H₅^-

phenyl anion

¹A₁

C_2v

1225

C₆H₆

Prismane

1226

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1227

C₆H₆

Benzene

¹A_1g

D_6h

1228

C₆H₆

Benzvalene

¹A₁

C_2v

1229

C₆H₆

Dewar Benzene

1230

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1231

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1232

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1233

C₆H₈

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

¹A^'

C_2h

1234

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1235

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1236

C₆H₁₂

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

¹A^'

C_s

1237

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1238

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1239

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1240

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1241

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1242

C₆H₁₂

hex-1-ene

¹A^'

C_s

1243

N₃P₃

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

1244

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1245

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1246

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1247

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1248

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1249

C₃H₂O₃

vinylene carbonate

1250

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1251

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1252

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1253

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1254

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1255

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1256

C₅H₆O

2H-Pyran

1257

C₅H₆O

2-methylfuran

¹A^'

C_s

1258

C₅H₆O

3-Methylfuran

¹A^'

C_s

1259

C₅H₆O

Pentadienal

1260

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1261

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1262

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1263

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1264

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1265

C₃H₇ONO

Propyl nitrite

¹A

C₁

1266

C₅H₈O

Cyclopentanone

¹A

C₂

1267

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1268

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1269

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1270

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1271

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1272

C₄F₂

difluorobutadiyne

1273

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1274

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1275

C₂ClF₃

Ethene, chlorotrifluoro-

1276

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1277

CFClCClF

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

¹A_G

C_2h

1278

CFClCFCl

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

¹A₁

C_2v

1279

C₂Br₄

tetrabromoethene

1280

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1281

SiF₅^-

silicon pentafluoride anion

1282

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1283

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1284

SF₅

Sulfur pentafluoride

²A₁

C_4v

1285

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1286

IF₅

pentafluoroiodine

1287

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1288

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1289

CHFClCHClF

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

¹A_G

C_i

1290

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1291

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1292

CHFClCHFCl

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

¹A

C₂

1293

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1294

CHCl₂CHCl₂

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

1295

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1296

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1297

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1298

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1299

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1300

C₄H₈O₂

Butanoic acid

¹A

C₁

1301

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1302

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1303

C₇H₁₄

cycloheptane

¹A

C₂

1304

CH(CN)₃

tricyanomethane

1305

HN=C=C(CN)₂

Dicyanoketenimine

1306

C₆H₁₅N

triethylamine

¹A

C₃

1307

C₅H₄O₂

furfural

¹A^'

OCCO cis

1308

C₅H₄O₂

furfural

¹A^'

OCCO trans

1309

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1310

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1311

C₅H₈O₂

Acetylacetone

¹A

C₂

1312

C₇H₁₀

Norbornene

1313

C₆H₁₂O

Oxepane

1314

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1315

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1316

F₂CCCF₂

tetrafluoroallene

1317

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1318

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1319

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1320

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1321

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1322

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1323

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1324

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1325

C₈H₆

Calicene

¹A₁

C_2v

1326

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1327

C₈H₆

Pentalene

¹A_g

C_2h

1328

C₈H₈

cubane

¹A_1G

O_h

1329

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1330

C₈H₁₆

cyclooctane

¹A₁

D_4d

1331

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1332

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1333

S₄N₄

Tetrasulfur tetranitride

1334

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1335

C₅H₉NO₂

Proline

¹A

C₁

1336

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1337

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1338

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1339

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1340

CF₂ClCF₂Cl

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

¹A_g

C_2h

1341

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1342

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1343

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1344

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1345

C₆H₄Cl₂

1,4-dichlorobenzene

1346

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1347

C₉H₈

Indene

¹A^'

C_s

1348

C₉H₈

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

¹A₁

D_2d

1349

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1350

C₉H₂₀

Nonane

¹A₁

C_2v

1351

C(CN)₄

tetracyanomethane

¹A₁

T_d

1352

C₅H₄N₄

purine

¹A

C_s

1353

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1354

CH₃COC₆H₅

acetophenone

¹A

C₁

1355

C₃Cl₃N₃

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

¹A₁^'

D_3h

1356

C₃F₆

hexafluoropropene

1357

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1358

C₈H₁₈O

1-Octanol

1359

C₁₀H₈

Azulene

¹A₁

C_2v

1360

C₁₀H₈

naphthalene

¹A_g

D_2h

1361

C₁₀H₁₀

bullvalene

1362

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1363

C₁₀H₂₂

Decane

¹A_G

C_2h

1364

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1365

C₄F₆

perfluorobutadiene

¹A

C₂

1366

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1367

C₁₂H₈

biphenylene

¹A_g

D_2h

1368

C₁₂H₁₀

Heptalene

¹A

C₂

1369

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1370

S₂F₁₀

disulphur decafluoride

1371

C₁₃H₁₀

Fluorene

1372

C₁₄H₁₄

Bibenzyl

¹A

C₂

1373

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1374

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1375

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1376

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1377

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1378

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	CH^-	methylidyne anion	ch-
52	CH⁺	Methylidyne cation	ch+
53	SiH₂^-	silicon dihydride anion	sih2-
54	SiH₂⁺	silicon dihydride cation	sih2+
55	SiH₃^-	Silyl anion	sih3-
56	CH₄⁺	Methane cation	ch4+
57	SiH₄⁺	Silane cation	sih4+
58	N^-	Nitrogen atom anion	n-
59	P^-	Phosphorus atom anion	p-
60	P⁺	Phosphorus atom cation	p+
61	NH	Imidogen	nh
62	NH^-	Imidogen anion	nh-
63	NH⁺	imidogen cation	nh+
64	PH^-	phosphorus monohydride anion	ph-
65	PH⁺	phosphorus monohydride cation	ph+
66	ND₂	Amidogen-d2	nd2
67	NH₂^-	amino anion	nh2-
68	PH₂	Phosphino radical	ph2
69	PH₂^-	Phosphino anion	ph2-
70	PH₂⁺	Phosphino cation	ph2+
71	AsH₂	Arsenic dihydride	ash2
72	ND₃	Ammonia-d3	nd3
73	O^-	Oxygen atom anion	o-
74	Cr	Chromium atom	cr
75	DO	Hydroxyl-d	od
76	DS	Mercapto-d	ds
77	D₂O	Deuterium oxide	d2o
78	D₂S	Hydrogen sulfide-d2	d2s
79	Mn	Manganese atom	mn
80	I	Iodine atom	iodine
81	DF	Hydrofluoric acid-d	df
82	DCl	Hydrochloric acid-d	dcl
83	HI	Hydrogen iodide	hi
84	HI⁺	Hydrogen iodide cation	hi+
85	H₂F⁺	dihydrogen fluoride cation	h2f+
86	H₂I⁺	Iodonium	h2i+
87	Ne^-	Neon atom anion	ne-
88	Ar^-	Argon atom anion	ar-
89	Ar⁺	Argon atom cation	ar+
90	Fe	Iron atom	fe
91	NeH⁺	neon hydrogen cation	neh+
92	Co	Cobalt atom	cobalt
93	Ni	Nickel atom	ni
94	Li₂^-	lithium diatomic anion	li2-
95	NaLi^-	lithium sodium anion	lina-
96	NaLi⁺	lithium sodium cation	lina+
97	Cu₂	Copper diatomic	cu2
98	Be₂^-	Beryllium diatomic anion	be2-
99	Be₂⁺	Beryllium diatomic cation	be2+
100	Mg₂^-	magnesium diatomic anion	mg2-
101	Mg₂⁺	magnesium diatomic cation	mg2+
102	B₂^-	Boron diatomic anion	b2-
103	Al₂	Aluminum diatomic	al2
104	Al₂^-	aluminum diatomic anion	al2-
105	Al₂⁺	aluminum diatomic cation	al2+
106	BC^-	boron monocarbide anion	bc-
107	BC⁺	boron monocarbide cation	bc+
108	C₂^-	carbon diatomic anion	c2-
109	SiC^-	silicon monocarbide anion	sic-
110	SiC⁺	silicon monocarbide cation	sic+
111	Si₂	Silicon diatomic	si2
112	Si₂^-	silcon diatomic anion	si2-
113	Si₂⁺	silcon diatomic cation	si2+
114	C₂H⁺	Ethynyl cation	c2h+
115	ZnCH₂	Zinc methylene	znch2
116	CCH₂	vinylidene	vinylidene
117	CuCH₃	monomethyl copper	cuch3
118	ZnCH₃	Zinc monomethyl	znch3
119	CH₃CH	methylmethylene	ch3ch
120	CH₂SiH₂	silaethylene	ch2sih2
121	C₂H₅⁺	Ethyl cation	c2h5+
122	CH₃SiH₃	methyl silane	ch3sih3
123	LiN⁺	Lithium Nitride cation	lin+
124	BeN^-	Beryllium mononitride anion	ben-
125	BN^-	boron nitride anion	bn-
126	AlN^-	aluminum mononitride anion	aln-
127	AlN⁺	aluminum mononitride cation	aln+
128	BN⁺	boron nitride cation	bn+
129	AlN	Aluminum nitride	aln
130	CN⁺	Cyano cation	cn+
131	CP	Carbon monophosphide	cp
132	CP^-	carbon monophosphide anion	cp-
133	CP⁺	carbon monophosphide cation	cp+
134	SiN	Silicon nitride	sin
135	SiN^-	silicon mononitride anion	sin-
136	SiN⁺	silicon mononitride cation	sin+
137	SiP^-	Silicon monophosphide anion	sip-
138	SiP⁺	Silicon monophosphide cation	sip+
139	TiN	Titanium mononitride	tin
140	PN^-	phosphorus nitride anion	pn-
141	PN⁺	phosphorus nitride cation	pn+
142	P₂^-	phosphorus diatomic anion	p2-
143	P₂⁺	phosphorus diatomic cation	p2+
144	SbN	Antimony nitride	sbn
145	As₂	Arsenic diatomic	as2
146	HNB	hydrogen nitrogen boron	hnb
147	HNC	hydrogen isocyanide	hnc
148	HCN^-	Hydrogen cyanide anion	hcn-
149	HCP	Phosphaethyne	hcp
150	NNH	Dinitrogen monohydride	nnh
151	HPO	Hydrogen phosphorus oxide	hpo
152	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
153	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
154	H₂CN⁺	hydrocyanonium cation	h2cn+
155	HCNH⁺	N-protonated HCN	hcnh+
156	P₂H₄	Diphosphine	p2h4
157	CH₃PH₂	Methyl phosphine	ch3ph2
158	CH₃NH₃⁺	protonated methylamine	ch3nh3+
159	LiO^-	lithium oxide anion	lio-
160	LiO⁺	lithium oxide cation	lio+
161	NaO^-	sodium oxide anion	nao-
162	NaO⁺	sodium oxide cation	nao+
163	CuO	Copper Monoxide	cuo
164	BeO^-	Beryllium monoxide anion	beo-
165	BeS	beryllium sulfide	bes
166	MgO	magnesium oxide	mgo
167	MgO^-	magnesium oxide anion	mgo-
168	MgO⁺	magnesium oxide cation	mgo+
169	MgS	magnesium sulfide	mgs
170	MgS^-	magnesium sulfide anion	mgs-
171	MgS⁺	magnesium sulfide cation	mgs+
172	ZnO	zinc monoxide	zno
173	ZnS	Zinc sulfide	zns
174	BeS^-	Beryllium monosulfide anion	bes-
175	BeS⁺	Beryllium monosulfide cation	bes+
176	BO^-	boron monoxide anion	bo-
177	AlO	Aluminum monoxide	alo
178	AlO^-	Aluminum monoxide anion	alo-
179	AlO⁺	aluminum monoxide cation	alo+
180	BS	boron sulfide	bs
181	BS^-	boron monosulfide anion	bs-
182	BS⁺	boron monosulfide cation	bs+
183	AlS	Aluminum sulfide	als
184	AlS^-	aluminum monosulfide anion	als-
185	AlS⁺	aluminum monosulfide cation	als+
186	BO⁺	boron monoxide cation	bo+
187	CS	carbon monosulfide	cs
188	CS^-	carbon monosulfide anion	cs-
189	CS⁺	carbon monosulfide cation	cs+
190	SiO^-	silicon monoxide anion	sio-
191	SiO⁺	silicon monoxide cation	sio+
192	SiS^-	silicon monosulfide anion	sis-
193	SiS⁺	silicon monosulfide cation	sis+
194	CSe^-	Carbon monoselenide anion	cse-
195	CSe⁺	Carbon monoselenide cation	cse+
196	NS⁺	nitrogen sulfide cation	ns+
197	PO^-	phosphorus monoxide anion	po-
198	PO⁺	phosphorus monoxide cation	po+
199	PS^-	phosphorus monosulfide anion	ps-
200	PS⁺	phosphorus monosulfide cation	ps+
201	AsO	Arsenic monoxide	aso
202	SO^-	sulfur monoxide anion	so-
203	S₂^-	sulfur diatomic anion	s2-
204	S₂⁺	sulfur diatomic cation	s2+
205	SeO^-	selenium monoxide anion	seo-
206	SeO⁺	selenium monoxide cation	seo+
207	SeS	Selenium monosulfide	ses
208	SeS^-	selenium monosulfide anion	ses-
209	SeS⁺	selenium monosulfide cation	ses+
210	Se₂^-	selenium diatomic anion	se2-
211	Se₂⁺	selenium diatomic cation	se2+
212	NaOH	sodium hydroxide	naoh
213	MgOH	magnesium hydroxide	mgoh
214	CaOH	Calcium monohydroxide	caoh
215	HCS	Thioformyl radical	hcs
216	HCS^-	Thioformyl anion	hcs-
217	HCS⁺	Thioformyl cation	hcs+
218	HNO^-	Nitrosyl hydride anion	hno-
219	HNS	Sulfur imide	hns
220	HO₂^-	Hydroperoxy anion	ho2-
221	CH₃O	Methoxy radical	ch3o
222	CH₃S	thiomethoxy	ch3s
223	CH₃SeH	Methane selenol	ch3seh
224	H₂ONH₃	Water Ammonia Dimer	h2onh3
225	LiCl^-	lithium chloride anion	licl-
226	LiCl⁺	lithium chloride cation	licl+
227	NaF^-	sodium fluoride anion	naf-
228	KF	Potassium Fluoride	kf
229	NaCl^-	sodium chloride anion	nacl-
230	NaCl⁺	sodium chloride cation	nacl+
231	KCl	Potassium Chloride	kcl
232	CuF	Copper monofluoride	cuf
233	LiBr^-	lithium bromide anion	libr-
234	LiBr⁺	lithium bromide cation	libr+
235	CuCl	Copper monochloride	cucl
236	NaBr	Sodium Bromide	nabr
237	NaBr^-	sodium bromide anion	nabr-
238	NaBr⁺	sodium bromide cation	nabr+
239	KBr	Potassium Bromide	kbr
240	KI	Potassium Iodide	ki
241	LiF^-	lithium fluoride anion	lif-
242	BeF	Beryllium monofluoride	bef
243	BeF⁺	Beryllium monofluoride cation	bef+
244	BeCl	beryllium monochloride	becl
245	MgF	Magnesium monofluoride	mgf
246	MgF^-	magnesium fluoride anion	mgf-
247	CaF	Calcium monofluoride	caf
248	MgCl	magnesium monochloride	mgcl
249	MgCl^-	magnesium monochloride anion	mgcl-
250	MgCl⁺	magnesium monochloride cation	mgcl+
251	CaCl	calcium monochloride	cacl
252	ZnF^-	Zinc monofluoride anion	znf-
253	ZnF⁺	Zinc monofluoride cation	znf+
254	ZnCl	Zinc monochloride	zncl
255	BeCl^-	beryllium monochloride anion	becl-
256	BeCl⁺	beryllium monochloride cation	becl+
257	BF^-	Boron monofluoride anion	bf-
258	BF⁺	Boron monofluoride cation	bf+
259	AlF^-	Aluminum monofluoride anion	alf-
260	AlF⁺	Aluminum monofluoride cation	alf+
261	BCl	boron monochloride	bcl
262	BCl^-	boron monochloride anion	bcl-
263	BCl⁺	boron monochloride cation	bcl+
264	AlCl^-	aluminum monochloride anion	alcl-
265	AlCl⁺	aluminum monochloride cation	alcl+
266	CF^-	carbon monofluoride anion	cf-
267	CF⁺	carbon monofluoride cation	cf+
268	CCl	carbon monochloride	ccl
269	CCl^-	carbon monochloride anion	ccl-
270	CCl⁺	carbon monochloride cation	ccl+
271	SiCl^-	silicon monochloride anion	sicl-
272	SiCl⁺	silicon monochloride cation	sicl+
273	NF	nitrogen fluoride	nf
274	NF^-	nitrogen monofluorine anion	nf-
275	NF⁺	nitrogen monofluoirde cation	nf+
276	NCl^-	nitrogen monochloride anion	ncl-
277	NCl⁺	nitrogen monochloride cation	ncl+
278	PF	phosphorus monofluoride	pf
279	PF^-	phosphorus monofluoride anion	pf-
280	PF⁺	phosphorus monofluoride cation	pf+
281	PCl	phosphorus chloride	pcl
282	PCl^-	phosphorus monochloride anion	pcl-
283	PCl⁺	phosphorus monochloride cation	pcl+
284	SbF	Antimony monofluoride	sbf
285	SbCl	Antimony monochloride	sbcl
286	FO^-	flourine oxide anion	fo-
287	FO⁺	fluorine monoxide cation	fo+
288	ClO^-	chlorine monoxide anion	clo-
289	SF^-	sulfur monofluoride anion	sf-
290	SCl^-	sulfur monochloride anion	scl-
291	ClF^-	clorine monofluoride anion	clf-
292	BrF^-	bromine fluoride anion	brf-
293	BrF⁺	bromine fluoride cation	brf+
294	BrCl^-	bromine chloride anion	brcl-
295	BrCl⁺	bromine chloride cation	brcl+
296	I₂	Iodine diatomic	i2
297	DOCl	Hypochlorous acid-d	docl
298	FHF	Hydrogen difluoride	fhf
299	NH₂F	monofluoroamine	nh2f
300	H₂F₂	Hydrogen fluoride dimer	h2f2
301	CH₃I	methyl iodide	ch3i
302	C₃⁺	carbon trimer cation	c3+
303	C₃H₃	Propargyl radical	propargyl
304	C₃H₃^-	Propargyl anion	c3h3-
305	C₃H₃⁺	cyclopropenyl cation	cpr+
306	C₃H₃⁺	Propargyl cation	c3h3+
307	Zn(CH₃)₂	dimethyl zinc	dmz
308	SiH₂(CH₃)₂	dimethylsilane	dms
309	CuCN	Copper cyanide	cucn
310	N₃^-	azide anion	n3-
311	HCNN	diazomethyl radical	hcnn
312	CH₂N₂	diazirine	ch2n2
313	CH₂NN	diazomethane	ch2nn
314	CH₃NC	methyl isocyanide	ch3nc
315	NHCHNH₂	aminomethanimine	cn2h4
316	C₂H₅N	Aziridine	c2h5n
317	CH₂CHNH₂	aminoethene	aminoethene
318	CH₂NCH₃	N-methylmethanimine	nmm
319	NH₂BHNH₂	diaminoborane	nh2bhnh2
320	CH₃NHCH₃	Dimethylamine	ch3nhch3
321	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
322	CNO^-	fulminate	cno-
323	NCO^-	cyanate	nco-
324	SCN	thiocyanato radical	scn
325	SCN^-	thiocyanide anion	scn-
326	BO₂	Boron dioxide	bo2
327	BO₂^-	Boron dioxide anion	bo2-
328	BO₂⁺	Boron dioxide cation	bo2+
329	N₂O⁺	Nitrous oxide cation	n2o+
330	CO₂^-	Carbon dioxide anion	co2-
331	OCS⁺	Carbonyl sulfide cation	cos+
332	SiO₂	silicon dioxide	sio2
333	CS₂⁺	Carbon disulfide cation	cs2+
334	NO₂^-	Nitrogen dioxide anion	no2-
335	PO₂	Phosphorus dioxide	po2
336	PO₂^-	Phosphorus dioxide anion	po2-
337	PO₂⁺	Phosphorus dioxide cation	po2+
338	O₃^-	Ozone anion	o3-
339	O₃⁺	Ozone cation	o3+
340	SO₂^-	Sulfur dioxide anion	so2-
341	SO₂⁺	Sulfur dioxide cation	so2+
342	CS₂H⁺	Carbon disulfide, protonated	cs2h+
343	HNCO	Isocyanic acid	hnco
344	HOCN	cyanic acid	hocn
345	HCO₂^-	formate anion	hco2-
346	HNNO	nitrosoazane	hnno
347	HOCO⁺	Hydrocarboxyl cation	hoco+
348	HNO₂	Nitrous acid	hno2
349	HNO₂⁺	nitrous acid cation	hno2+
350	CH₂CO⁺	Ketene cation	ch2co+
351	HCCOH	ethynol	hccoh
352	CH₂O₂	Dioxirane	diox
353	CH₂CHO	Vinyloxy radical	ch2cho
354	CH₃CO	Acetyl radical	ch3co
355	CH₃CO^-	Acetyl anion	ch3co-
356	CH₃CO⁺	acetyl cation	ch3co+
357	CH₂OOH	CH2OOH radical	ch2ooh
358	CH₃OO	methylperoxy radical	ch3oo
359	CH₃OO^-	methylperoxy anion	ch3oo-
360	CH₃OO⁺	methylperoxy cation	ch3oo+
361	CH₂CHOH	ethenol	ch2choh
362	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
363	CH₃OOH	Methyl peroxide	ch3ooh
364	H₂OH₂CO	water formaldehyde dimer	h2oh2co
365	CH₃OHH₂O	methanol water dimer	ch3ohh2o
366	H₂OCH₃OH	water methanol dimer	h2och3oh
367	ZnF₂	Zinc difluoride	znf2
368	FCN	Cyanogen fluoride	fcn
369	ClCN	chlorocyanogen	clcn
370	MgCl₂	Magnesium dichloride	mgcl2
371	ZnCl₂	Zinc dichloride	zncl2
372	CaF₂	Calcium difluoride	caf2
373	BrNO	Nitrosyl bromide	brno
374	CF₂^-	Difluoromethylene anion	cf2-
375	CF₂⁺	Difluoromethylene cation	cf2+
376	CCl₂	dichloromethylene	ccl2
377	CCl₂^-	dichloromethylene anion	ccl2-
378	CCl₂⁺	dichloromethylene cation	ccl2+
379	SiCl₂	Dichlorosilylene	sicl2
380	FOO	Dioxygen monofluoride radical	foo
381	ClOO	chloroperoxy radical	cloo
382	ClOO⁺	chloroperoxy cation	cloo+
383	OClO⁺	Chlorine dioxide cation	oclo+
384	ClS₂	Sulfur chloride	cls2
385	NF₂	Difluoroamino radical	nf2
386	NF₂⁺	Difluoroamino cation	nf2+
387	F₂O	Difluorine monoxide	f2o
388	SF₂⁺	sulfur difluoride cation	sf2+
389	Cl₂O	Dichlorine monoxide	cl2o
390	BrOCl	Bromine hypochlorite	brocl
391	BrOBr	Bromine oxide	brobr
392	HCCF⁺	fluoroacetylene cation	hccf+
393	HFCO	formyl fluoride	hfco
394	COHCl	Formyl chloride	cohcl
395	COHBr	Formyl bromide	cohbr
396	BHF₂	Difluoroborane	bhf2
397	BHCl₂	Borane, dichloro-	bhcl2
398	HOClO	Chlorous acid	hoclo
399	CH₂FCl	fluorochloromethane	ch2fcl
400	CH₂BrI	bromoiodomethane	ch2bri
401	CH₂CHF⁺	fluoroethene cation	ch2chf+
402	C₂H₃Cl	Ethene, chloro-	ch2chcl
403	C₂H₃Br	vinyl bromide	c2h3br
404	C₂H₅F	fluoroethane	c2h5f
405	CH₃CH₂Cl	Ethyl chloride	c2h5cl
406	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
407	C₄⁺	Carbon tetramer cation	c4+
408	C₂H₃CCH	1-Buten-3-yne	c2h3cch
409	H₂CCCCH₂	Butatriene	h2cccch2
410	C₄H₆	Cyclobutene	c822355
411	C₄H₆	Methylenecyclopropane	c6142730
412	CH₂CCHCH₃	1,2-Butadiene	butad12
413	CH₃CCCH₃	2-Butyne	c503173
414	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
415	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
416	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
417	B(CH₃)₃	trimethylborane	bme3
418	Al(CH₃)₃	trimethyl aluminum	tma
419	C(CH₃)₃	Tert-butyl radical	tbutyl
420	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
421	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
422	CH₃CH(CH₃)CH₃	Isobutane	isobutane
423	SiH(CH₃)₃	trimethylsilane	trimsi
424	C₂N₂⁺	Cyanogen cation	c2n2+
425	P₄	Phosphorus tetramer	p4
426	HCCCN	Cyanoacetylene	hcccn
427	C₃H₃N	acrylonitrile	ch2chcn
428	C₃H₇N	Cyclopropylamine	cpram
429	C₃H₇N	Azetidine	azet
430	C₂H₈N₂	Ethylenediamine	ethdiam
431	CH₃NHNHCH₃	dimethyl hydrazine	dmh
432	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
433	N(CH₃)₃	Trimethylamine	trimeam
434	As(CH₃)₃	trimethyl arsine	tmas
435	Li₂O₂	dilithium dioxide	li2o2
436	B₂O₂	Diboron dioxide	b2o2
437	CO₃^--	carbonate	co3--
438	NO₃	Nitrogen trioxide	no3
439	SO₃^-	Sulfur trioxide anion	so3-
440	SO₃⁺	Sulfur trioxide cation	so3+
441	HCO₃^-	bicarbonate anion	hco3-
442	C₂H₂CO	cyclopropenone	c2h2co
443	HCCCHO	2-propynal	hcccho
444	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
445	H₂CS₃	thiocarbonic acid	h2cs3
446	CH₃COO^-	acetate anion	ch3coo-
447	CH₃ONO	Methyl nitrite	ch3ono
448	H₃BO₃	Boric acid	h3bo3
449	C₃H₄O	2-Propyn-1-ol	c107197
450	C₃H₄O	allenol	c9000071
451	C₃H₄O	Cyclopropanone	cpone
452	C₃H₄O	Methylketene	c6004440
453	NH₂CONH₂⁺	Urea cation	urea+
454	NH₂CSNH₂	Thiourea	thiourea
455	C₂H₄O₂	1,3-dioxetane	c2h4o2
456	CH₃COOH	Acetic acid	ch3cooh
457	CH₃OCHO	methyl formate	ch3ocho
458	CHOCH₂OH	hydroxy acetaldehyde	haa
459	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
460	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
461	HCOOHH₂O	Formic acid water dimer	hcoohh2o
462	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
463	CH₃CONH₂	Acetamide	acetamide
464	C₃H₆O	Propylene oxide	prox
465	C₃H₆S	Thietane	thietane
466	C₃H₆S	Thiirane, methyl-	methiirane
467	C₂H₆O₂	1,2-Ethanediol	ethdiol
468	CH₃OOCH₃	dimethylperoxide	dmp
469	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
470	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
471	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
472	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
473	C₃H₇SH	1-Propanethiol	prsh
474	CH₃CHSHCH₃	2-Propanethiol	isoprsh
475	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
476	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
477	Na₂F₂	Sodium Fluoride Dimer	na2f2
478	Na₂Cl₂	Disodium dichloride	na2cl2
479	C₂F₂	difluoroacetylene	c2f2
480	C₂Cl₂	dichloroacetylene	c2cl2
481	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
482	ClNO₂	Nitryl chloride	clno2
483	BrONO	Bromine nitrite	brono
484	N₂F₂	(Z)-Difluorodiazene	n2f2_z
485	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
486	COFCl	Carbonic chloride fluoride	cofcl
487	CCl₂O	Phosgene	cl2co
488	COBr₂	Carbonic dibromide	cobr2
489	BF₃^-	Borane, trifluoro- anion	bf3-
490	AlF₂Cl	Aluminum chloride difluoride	alclf2
491	AlFCl₂	Aluminum dichloride fluoride	alcl2f
492	AlCl₃	Aluminum trichloride	alcl3
493	AlBr₃	Aluminum Bromide	albr3
494	ClO₃	Chlorine trioxide	clo3
495	ClO₃^-	chlorate anion	clo3-
496	BrO₃^-	Bromate anion	bro3-
497	CF₃	Trifluoromethyl radical	cf3
498	CCl₃	Trichloromethyl radical	ccl3
499	CCl₃^-	Trichloromethyl anion	ccl3-
500	CCl₃⁺	Trichloromethyl cation	ccl3+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

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

O^-

Oxygen atom anion

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

Manganese atom

Iodine atom

iodine

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Iron atom

NeH⁺

neon hydrogen cation

neh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

Cu₂

Copper diatomic

cu2

Be₂^-

Beryllium diatomic anion

be2-

Be₂⁺

Beryllium diatomic cation

be2+

100

Mg₂^-

magnesium diatomic anion

mg2-

101

Mg₂⁺

magnesium diatomic cation

mg2+

102

B₂^-

Boron diatomic anion

b2-

103

Al₂

Aluminum diatomic

al2

104

Al₂^-

aluminum diatomic anion

al2-

105

Al₂⁺

aluminum diatomic cation

al2+

106

BC^-

boron monocarbide anion

bc-

107

BC⁺

boron monocarbide cation

bc+

108

C₂^-

carbon diatomic anion

c2-

109

SiC^-

silicon monocarbide anion

sic-

110

SiC⁺

silicon monocarbide cation

sic+

111

Si₂

Silicon diatomic

si2

112

Si₂^-

silcon diatomic anion

si2-

113

Si₂⁺

silcon diatomic cation

si2+

114

C₂H⁺

Ethynyl cation

c2h+

115

ZnCH₂

Zinc methylene

znch2

116

CCH₂

vinylidene

117

CuCH₃

monomethyl copper

cuch3

118

ZnCH₃

Zinc monomethyl

znch3

119

CH₃CH

methylmethylene

ch3ch

120

CH₂SiH₂

silaethylene

ch2sih2

121

C₂H₅⁺

Ethyl cation

c2h5+

122

CH₃SiH₃

methyl silane

ch3sih3

123

LiN⁺

Lithium Nitride cation

lin+

124

BeN^-

Beryllium mononitride anion

ben-

125

BN^-

boron nitride anion

bn-

126

AlN^-

aluminum mononitride anion

aln-

127

AlN⁺

aluminum mononitride cation

aln+

128

BN⁺

boron nitride cation

bn+

129

AlN

Aluminum nitride

aln

130

CN⁺

Cyano cation

cn+

131

Carbon monophosphide

132

CP^-

carbon monophosphide anion

cp-

133

CP⁺

carbon monophosphide cation

cp+

134

SiN

Silicon nitride

sin

135

SiN^-

silicon mononitride anion

sin-

136

SiN⁺

silicon mononitride cation

sin+

137

SiP^-

Silicon monophosphide anion

sip-

138

SiP⁺

Silicon monophosphide cation

sip+

139

TiN

Titanium mononitride

tin

140

PN^-

phosphorus nitride anion

pn-

141

PN⁺

phosphorus nitride cation

pn+

142

P₂^-

phosphorus diatomic anion

p2-

143

P₂⁺

phosphorus diatomic cation

p2+

144

SbN

Antimony nitride

sbn

145

As₂

Arsenic diatomic

as2

146

HNB

hydrogen nitrogen boron

hnb

147

HNC

hydrogen isocyanide

hnc

148

HCN^-

Hydrogen cyanide anion

hcn-

149

HCP

Phosphaethyne

hcp

150

NNH

Dinitrogen monohydride

nnh

151

HPO

Hydrogen phosphorus oxide

hpo

152

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

153

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

154

H₂CN⁺

hydrocyanonium cation

h2cn+

155

HCNH⁺

N-protonated HCN

hcnh+

156

P₂H₄

Diphosphine

p2h4

157

CH₃PH₂

Methyl phosphine

ch3ph2

158

CH₃NH₃⁺

protonated methylamine

ch3nh3+

159

LiO^-

lithium oxide anion

lio-

160

LiO⁺

lithium oxide cation

lio+

161

NaO^-

sodium oxide anion

nao-

162

NaO⁺

sodium oxide cation

nao+

163

CuO

Copper Monoxide

cuo

164

BeO^-

Beryllium monoxide anion

beo-

165

BeS

beryllium sulfide

bes

166

MgO

magnesium oxide

mgo

167

MgO^-

magnesium oxide anion

mgo-

168

MgO⁺

magnesium oxide cation

mgo+

169

MgS

magnesium sulfide

mgs

170

MgS^-

magnesium sulfide anion

mgs-

171

MgS⁺

magnesium sulfide cation

mgs+

172

ZnO

zinc monoxide

zno

173

ZnS

Zinc sulfide

zns

174

BeS^-

Beryllium monosulfide anion

bes-

175

BeS⁺

Beryllium monosulfide cation

bes+

176

BO^-

boron monoxide anion

bo-

177

AlO

Aluminum monoxide

alo

178

AlO^-

Aluminum monoxide anion

alo-

179

AlO⁺

aluminum monoxide cation

alo+

180

boron sulfide

181

BS^-

boron monosulfide anion

bs-

182

BS⁺

boron monosulfide cation

bs+

183

AlS

Aluminum sulfide

als

184

AlS^-

aluminum monosulfide anion

als-

185

AlS⁺

aluminum monosulfide cation

als+

186

BO⁺

boron monoxide cation

bo+

187

carbon monosulfide

188

CS^-

carbon monosulfide anion

cs-

189

CS⁺

carbon monosulfide cation

cs+

190

SiO^-

silicon monoxide anion

sio-

191

SiO⁺

silicon monoxide cation

sio+

192

SiS^-

silicon monosulfide anion

sis-

193

SiS⁺

silicon monosulfide cation

sis+

194

CSe^-

Carbon monoselenide anion

cse-

195

CSe⁺

Carbon monoselenide cation

cse+

196

NS⁺

nitrogen sulfide cation

ns+

197

PO^-

phosphorus monoxide anion

po-

198

PO⁺

phosphorus monoxide cation

po+

199

PS^-

phosphorus monosulfide anion

ps-

200

PS⁺

phosphorus monosulfide cation

ps+

201

AsO

Arsenic monoxide

aso

202

SO^-

sulfur monoxide anion

so-

203

S₂^-

sulfur diatomic anion

s2-

204

S₂⁺

sulfur diatomic cation

s2+

205

SeO^-

selenium monoxide anion

seo-

206

SeO⁺

selenium monoxide cation

seo+

207

SeS

Selenium monosulfide

ses

208

SeS^-

selenium monosulfide anion

ses-

209

SeS⁺

selenium monosulfide cation

ses+

210

Se₂^-

selenium diatomic anion

se2-

211

Se₂⁺

selenium diatomic cation

se2+

212

NaOH

sodium hydroxide

naoh

213

MgOH

magnesium hydroxide

mgoh

214

CaOH

Calcium monohydroxide

caoh

215

HCS

Thioformyl radical

hcs

216

HCS^-

Thioformyl anion

hcs-

217

HCS⁺

Thioformyl cation

hcs+

218

HNO^-

Nitrosyl hydride anion

hno-

219

HNS

Sulfur imide

hns

220

HO₂^-

Hydroperoxy anion

ho2-

221

CH₃O

Methoxy radical

ch3o

222

CH₃S

thiomethoxy

ch3s

223

CH₃SeH

Methane selenol

ch3seh

224

H₂ONH₃

Water Ammonia Dimer

h2onh3

225

LiCl^-

lithium chloride anion

licl-

226

LiCl⁺

lithium chloride cation

licl+

227

NaF^-

sodium fluoride anion

naf-

228

Potassium Fluoride

229

NaCl^-

sodium chloride anion

nacl-

230

NaCl⁺

sodium chloride cation

nacl+

231

KCl

Potassium Chloride

kcl

232

CuF

Copper monofluoride

cuf

233

LiBr^-

lithium bromide anion

libr-

234

LiBr⁺

lithium bromide cation

libr+

235

CuCl

Copper monochloride

cucl

236

NaBr

Sodium Bromide

nabr

237

NaBr^-

sodium bromide anion

nabr-

238

NaBr⁺

sodium bromide cation

nabr+

239

KBr

Potassium Bromide

kbr

240

Potassium Iodide

241

LiF^-

lithium fluoride anion

lif-

242

BeF

Beryllium monofluoride

bef

243

BeF⁺

Beryllium monofluoride cation

bef+

244

BeCl

beryllium monochloride

becl

245

MgF

Magnesium monofluoride

mgf

246

MgF^-

magnesium fluoride anion

mgf-

247

CaF

Calcium monofluoride

caf

248

MgCl

magnesium monochloride

mgcl

249

MgCl^-

magnesium monochloride anion

mgcl-

250

MgCl⁺

magnesium monochloride cation

mgcl+

251

CaCl

calcium monochloride

cacl

252

ZnF^-

Zinc monofluoride anion

znf-

253

ZnF⁺

Zinc monofluoride cation

znf+

254

ZnCl

Zinc monochloride

zncl

255

BeCl^-

beryllium monochloride anion

becl-

256

BeCl⁺

beryllium monochloride cation

becl+

257

BF^-

Boron monofluoride anion

bf-

258

BF⁺

Boron monofluoride cation

bf+

259

AlF^-

Aluminum monofluoride anion

alf-

260

AlF⁺

Aluminum monofluoride cation

alf+

261

BCl

boron monochloride

bcl

262

BCl^-

boron monochloride anion

bcl-

263

BCl⁺

boron monochloride cation

bcl+

264

AlCl^-

aluminum monochloride anion

alcl-

265

AlCl⁺

aluminum monochloride cation

alcl+

266

CF^-

carbon monofluoride anion

cf-

267

CF⁺

carbon monofluoride cation

cf+

268

CCl

carbon monochloride

ccl

269

CCl^-

carbon monochloride anion

ccl-

270

CCl⁺

carbon monochloride cation

ccl+

271

SiCl^-

silicon monochloride anion

sicl-

272

SiCl⁺

silicon monochloride cation

sicl+

273

nitrogen fluoride

274

NF^-

nitrogen monofluorine anion

nf-

275

NF⁺

nitrogen monofluoirde cation

nf+

276

NCl^-

nitrogen monochloride anion

ncl-

277

NCl⁺

nitrogen monochloride cation

ncl+

278

phosphorus monofluoride

279

PF^-

phosphorus monofluoride anion

pf-

280

PF⁺

phosphorus monofluoride cation

pf+

281

PCl

phosphorus chloride

pcl

282

PCl^-

phosphorus monochloride anion

pcl-

283

PCl⁺

phosphorus monochloride cation

pcl+

284

SbF

Antimony monofluoride

sbf

285

SbCl

Antimony monochloride

sbcl

286

FO^-

flourine oxide anion

fo-

287

FO⁺

fluorine monoxide cation

fo+

288

ClO^-

chlorine monoxide anion

clo-

289

SF^-

sulfur monofluoride anion

sf-

290

SCl^-

sulfur monochloride anion

scl-

291

ClF^-

clorine monofluoride anion

clf-

292

BrF^-

bromine fluoride anion

brf-

293

BrF⁺

bromine fluoride cation

brf+

294

BrCl^-

bromine chloride anion

brcl-

295

BrCl⁺

bromine chloride cation

brcl+

296

I₂

Iodine diatomic

297

DOCl

Hypochlorous acid-d

docl

298

FHF

Hydrogen difluoride

fhf

299

NH₂F

monofluoroamine

nh2f

300

H₂F₂

Hydrogen fluoride dimer

h2f2

301

CH₃I

methyl iodide

ch3i

302

C₃⁺

carbon trimer cation

c3+

303

C₃H₃

Propargyl radical

propargyl

304

C₃H₃^-

Propargyl anion

c3h3-

305

C₃H₃⁺

cyclopropenyl cation

cpr+

306

C₃H₃⁺

Propargyl cation

c3h3+

307

Zn(CH₃)₂

dimethyl zinc

dmz

308

SiH₂(CH₃)₂

dimethylsilane

dms

309

CuCN

Copper cyanide

cucn

310

N₃^-

azide anion

n3-

311

HCNN

diazomethyl radical

hcnn

312

CH₂N₂

diazirine

ch2n2

313

CH₂NN

diazomethane

ch2nn

314

CH₃NC

methyl isocyanide

ch3nc

315

NHCHNH₂

aminomethanimine

cn2h4

316

C₂H₅N

Aziridine

c2h5n

317

CH₂CHNH₂

aminoethene

318

CH₂NCH₃

N-methylmethanimine

nmm

319

NH₂BHNH₂

diaminoborane

nh2bhnh2

320

CH₃NHCH₃

Dimethylamine

ch3nhch3

321

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

322

CNO^-

fulminate

cno-

323

NCO^-

cyanate

nco-

324

SCN

thiocyanato radical

scn

325

SCN^-

thiocyanide anion

scn-

326

BO₂

Boron dioxide

bo2

327

BO₂^-

Boron dioxide anion

bo2-

328

BO₂⁺

Boron dioxide cation

bo2+

329

N₂O⁺

Nitrous oxide cation

n2o+

330

CO₂^-

Carbon dioxide anion

co2-

331

OCS⁺

Carbonyl sulfide cation

cos+

332

SiO₂

silicon dioxide

sio2

333

CS₂⁺

Carbon disulfide cation

cs2+

334

NO₂^-

Nitrogen dioxide anion

no2-

335

PO₂

Phosphorus dioxide

po2

336

PO₂^-

Phosphorus dioxide anion

po2-

337

PO₂⁺

Phosphorus dioxide cation

po2+

338

O₃^-

Ozone anion

o3-

339

O₃⁺

Ozone cation

o3+

340

SO₂^-

Sulfur dioxide anion

so2-

341

SO₂⁺

Sulfur dioxide cation

so2+

342

CS₂H⁺

Carbon disulfide, protonated

cs2h+

343

HNCO

Isocyanic acid

hnco

344

HOCN

cyanic acid

hocn

345

HCO₂^-

formate anion

hco2-

346

HNNO

nitrosoazane

hnno

347

HOCO⁺

Hydrocarboxyl cation

hoco+

348

HNO₂

Nitrous acid

hno2

349

HNO₂⁺

nitrous acid cation

hno2+

350

CH₂CO⁺

Ketene cation

ch2co+

351

HCCOH

ethynol

hccoh

352

CH₂O₂

Dioxirane

diox

353

CH₂CHO

Vinyloxy radical

ch2cho

354

CH₃CO

Acetyl radical

ch3co

355

CH₃CO^-

Acetyl anion

ch3co-

356

CH₃CO⁺

acetyl cation

ch3co+

357

CH₂OOH

CH2OOH radical

ch2ooh

358

CH₃OO

methylperoxy radical

ch3oo

359

CH₃OO^-

methylperoxy anion

ch3oo-

360

CH₃OO⁺

methylperoxy cation

ch3oo+

361

CH₂CHOH

ethenol

ch2choh

362

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

363

CH₃OOH

Methyl peroxide

ch3ooh

364

H₂OH₂CO

water formaldehyde dimer

h2oh2co

365

CH₃OHH₂O

methanol water dimer

ch3ohh2o

366

H₂OCH₃OH

water methanol dimer

h2och3oh

367

ZnF₂

Zinc difluoride

znf2

368

FCN

Cyanogen fluoride

fcn

369

ClCN

chlorocyanogen

clcn

370

MgCl₂

Magnesium dichloride

mgcl2

371

ZnCl₂

Zinc dichloride

zncl2

372

CaF₂

Calcium difluoride

caf2

373

BrNO

Nitrosyl bromide

brno

374

CF₂^-

Difluoromethylene anion

cf2-

375

CF₂⁺

Difluoromethylene cation

cf2+

376

CCl₂

dichloromethylene

ccl2

377

CCl₂^-

dichloromethylene anion

ccl2-

378

CCl₂⁺

dichloromethylene cation

ccl2+

379

SiCl₂

Dichlorosilylene

sicl2

380

FOO

Dioxygen monofluoride radical

foo

381

ClOO

chloroperoxy radical

cloo

382

ClOO⁺

chloroperoxy cation

cloo+

383

OClO⁺

Chlorine dioxide cation

oclo+

384

ClS₂

Sulfur chloride

cls2

385

NF₂

Difluoroamino radical

nf2

386

NF₂⁺

Difluoroamino cation

nf2+

387

F₂O

Difluorine monoxide

f2o

388

SF₂⁺

sulfur difluoride cation

sf2+

389

Cl₂O

Dichlorine monoxide

cl2o

390

BrOCl

Bromine hypochlorite

brocl

391

BrOBr

Bromine oxide

brobr

392

HCCF⁺

fluoroacetylene cation

hccf+

393

HFCO

formyl fluoride

hfco

394

COHCl

Formyl chloride

cohcl

395

COHBr

Formyl bromide

cohbr

396

BHF₂

Difluoroborane

bhf2

397

BHCl₂

Borane, dichloro-

bhcl2

398

HOClO

Chlorous acid

hoclo

399

CH₂FCl

fluorochloromethane

ch2fcl

400

CH₂BrI

bromoiodomethane

ch2bri

401

CH₂CHF⁺

fluoroethene cation

ch2chf+

402

C₂H₃Cl

Ethene, chloro-

ch2chcl

403

C₂H₃Br

vinyl bromide

c2h3br

404

C₂H₅F

fluoroethane

c2h5f

405

CH₃CH₂Cl

Ethyl chloride

c2h5cl

406

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

407

C₄⁺

Carbon tetramer cation

c4+

408

C₂H₃CCH

1-Buten-3-yne

c2h3cch

409

H₂CCCCH₂

Butatriene

h2cccch2

410

C₄H₆

Cyclobutene

c822355

411

C₄H₆

Methylenecyclopropane

c6142730

412

CH₂CCHCH₃

1,2-Butadiene

butad12

413

CH₃CCCH₃

2-Butyne

c503173

414

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

415

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

416

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

417

B(CH₃)₃

trimethylborane

bme3

418

Al(CH₃)₃

trimethyl aluminum

tma

419

C(CH₃)₃

Tert-butyl radical

tbutyl

420

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

421

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

422

CH₃CH(CH₃)CH₃

Isobutane

isobutane

423

SiH(CH₃)₃

trimethylsilane

trimsi

424

C₂N₂⁺

Cyanogen cation

c2n2+

425

P₄

Phosphorus tetramer

426

HCCCN

Cyanoacetylene

hcccn

427

C₃H₃N

acrylonitrile

ch2chcn

428

C₃H₇N

Cyclopropylamine

cpram

429

C₃H₇N

Azetidine

azet

430

C₂H₈N₂

Ethylenediamine

ethdiam

431

CH₃NHNHCH₃

dimethyl hydrazine

dmh

432

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

433

N(CH₃)₃

Trimethylamine

trimeam

434

As(CH₃)₃

trimethyl arsine

tmas

435

Li₂O₂

dilithium dioxide

li2o2

436

B₂O₂

Diboron dioxide

b2o2

437

CO₃^--

carbonate

co3--

438

NO₃

Nitrogen trioxide

no3

439

SO₃^-

Sulfur trioxide anion

so3-

440

SO₃⁺

Sulfur trioxide cation

so3+

441

HCO₃^-

bicarbonate anion

hco3-

442

C₂H₂CO

cyclopropenone

c2h2co

443

HCCCHO

2-propynal

hcccho

444

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

445

H₂CS₃

thiocarbonic acid

h2cs3

446

CH₃COO^-

acetate anion

ch3coo-

447

CH₃ONO

Methyl nitrite

ch3ono

448

H₃BO₃

Boric acid

h3bo3

449

C₃H₄O

2-Propyn-1-ol

c107197

450

C₃H₄O

allenol

c9000071

451

C₃H₄O

Cyclopropanone

cpone

452

C₃H₄O

Methylketene

c6004440

453

NH₂CONH₂⁺

Urea cation

urea+

454

NH₂CSNH₂

Thiourea

thiourea

455

C₂H₄O₂

1,3-dioxetane

c2h4o2

456

CH₃COOH

Acetic acid

ch3cooh

457

CH₃OCHO

methyl formate

ch3ocho

458

CHOCH₂OH

hydroxy acetaldehyde

haa

459

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

460

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

461

HCOOHH₂O

Formic acid water dimer

hcoohh2o

462

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

463

CH₃CONH₂

Acetamide

acetamide

464

C₃H₆O

Propylene oxide

prox

465

C₃H₆S

Thietane

thietane

466

C₃H₆S

Thiirane, methyl-

methiirane

467

C₂H₆O₂

1,2-Ethanediol

ethdiol

468

CH₃OOCH₃

dimethylperoxide

dmp

469

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

470

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

471

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

472

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

473

C₃H₇SH

1-Propanethiol

prsh

474

CH₃CHSHCH₃

2-Propanethiol

isoprsh

475

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

476

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

477

Na₂F₂

Sodium Fluoride Dimer

na2f2

478

Na₂Cl₂

Disodium dichloride

na2cl2

479

C₂F₂

difluoroacetylene

c2f2

480

C₂Cl₂

dichloroacetylene

c2cl2

481

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

482

ClNO₂

Nitryl chloride

clno2

483

BrONO

Bromine nitrite

brono

484

N₂F₂

(Z)-Difluorodiazene

n2f2_z

485

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

486

COFCl

Carbonic chloride fluoride

cofcl

487

CCl₂O

Phosgene

cl2co

488

COBr₂

Carbonic dibromide

cobr2

489

BF₃^-

Borane, trifluoro- anion

bf3-

490

AlF₂Cl

Aluminum chloride difluoride

alclf2

491

AlFCl₂

Aluminum dichloride fluoride

alcl2f

492

AlCl₃

Aluminum trichloride

alcl3

493

AlBr₃

Aluminum Bromide

albr3

494

ClO₃

Chlorine trioxide

clo3

495

ClO₃^-

chlorate anion

clo3-

496

BrO₃^-

Bromate anion

bro3-

497

CF₃

Trifluoromethyl radical

cf3

498

CCl₃

Trichloromethyl radical

ccl3

499

CCl₃^-

Trichloromethyl anion

ccl3-

500

CCl₃⁺

Trichloromethyl cation

ccl3+

501

SiCl₃

trichlorosilyl radical

sicl3

502

SiCl₃⁺

trichlorosilyl cation

sicl3+

503

FSSF

Difluorodisulfane

fssf

504

S₂F₂

Thio-thionyl fluoride

s2f2

505

SOCl₂

thionyl chloride

socl2

506

SeOCl₂

selenium oxychloride

seocl2

507

NF₃^-

Nitrogen trifluoride anion

nf3-

508

NF₃⁺

Nitrogen trifluoride cation

nf3+

509

PF₃

Phosphorus trifluoride

pf3

510

AsF₃

Arsenic trifluoride

asf3

511

PCl₃

Phosphorus trichloride

pcl3

512

AsBr₃

Arsenic tribromide

asbr3

513

ClSSCl

Disulfur dichloride

s2cl2

514

BrF₃

Bromine trifluoride

brf3

515

CHF₂Cl

difluorochloromethane

chf2cl

516

CHFCl₂

fluorodichloromethane

chfcl2

517

SiHCl₃

Trichlorosilane

sihcl3

518

CHCl₂I

dichloroiodomethane

chcl2i

519

CHClBr₂

Methane, dibromochloro-

chclbr2

520

CHBr₃

bromoform

chbr3

521

CHI₃

Iodoform

chi3

522

C₂H₂F₂

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

c2h2f2e

523

C₂H₂F₂

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

c2h2f2z

524

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

525

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

526

CHClCHCl

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

chclchcle

527

CHClCHCl

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

chclchclz

528

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

529

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

530

CH₃COF

Acetyl fluoride

ch3cof

531

CH₃COCl

Acetyl Chloride

ch3cocl

532

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

533

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

534

CH₂CFCH₃

2-fluoropropene

2fpro

535

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

536

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

537

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

538

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

539

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

540

C₅H₅^-

cylopentadienyl anion

c5h5-

541

C₅H₆

1,3-Cyclopentadiene

c542927

542

C₅H₆

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

c78808

543

C₅H₆

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

c2004695

544

C₅H₆

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

c1574409

545

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

546

C₅H₆

Cyclopropylacetylene

c6746947

547

C₅H₇

1,3-pentadienyl radical

pdyl

548

C₅H₇

cyclopentenyl radical

cpyl

549

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

550

C₅H₈

1,2-Pentadiene

c591957

551

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

552

C₅H₈

1,3-Pentadiene, (E)-

c2004708

553

C₅H₈

1,4-Pentadiene

c591935

554

C₅H₈

2,3-Pentadiene

c591968

555

C₅H₈

Cyclobutane, methylene-

c1120565

556

C₅H₈

Cyclopentene

c142290

557

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

558

C₅H₁₀

1-Butene, 2-methyl-

c563462

559

C₅H₁₀

2-Butene, 2-methyl-

c513359

560

C₅H₁₀

2-Pentene, (E)-

c646048

561

C₅H₁₀

2-Pentene, (Z)-

c627203

562

C₅H₁₀

Cyclopentane

c287923

563

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

564

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

565

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

566

C₅H₁₂

Butane, 2-methyl-

buta2

567

C₅H₁₂

Pentane

pentane

568

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

569

Si(CH₃)₄

tetramethylsilane

tms

570

N₂O₃

Dinitrogen trioxide

n2o3

571

C₃H₂N₂

Malononitrile

c3h2n2

572

C₂H₃N₃

1H-1,2,4-Triazole

c288880

573

C₃H₄N₂

1H-Pyrazole

1hpyraz

574

C₄H₅N

(E)-2-Butenenitrile

c627269

575

C₄H₅N

(Z)-2-Butenenitrile

c1190767

576

C₄H₅N

2H-pyrrole

pyrrole2

577

C₄H₅N

3H-pyrrole

pyrrole3

578

C₄H₅N

Cyclopropanecarbonitrile

c5500210

579

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

580

C₃H₆N₂

3-Aminopropionitrile

c151188

581

C₅H₈

Bicyclo[2.1.0]pentane

c185944

582

C₅H₈

Spiropentane

c157404

583

C₄H₉N

Cyclobutylamine

cbam

584

C₄H₉N

Pyrrolidine

pyrrolidine

585

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

586

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

587

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

588

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

589

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

590

C₃O₂⁺

Carbon suboxide cation

c3o2+

591

CaCO₃

Calcium Carbonate

caco3

592

PO₄^---

phosphate

po4---

593

SO₄^--

sulfate

so4--

594

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

595

H₂SO₄

Sulfuric acid

h2so4

596

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

597

CH₃NO₃

Methyl nitrate

ch3no3

598

C₄H₄O⁺

Furan cation

furan+

599

C₄H₄S

Thiophene

furans

600

C₃H₄O₂

β–Propiolactone

beta

601

C₃H₄O₂

2-Propenoic acid

propenoic2

602

C₃H₄O₂

propanedial

603

C₃H₄O₂

propenalol

604

C₂H₄O₃

trioxolane124

triox

605

HOCH₂COOH

Hydroxyacetic acid

hac

606

CH₂CHCONH₂

Acrylamide

c79061

607

CH₅N₃S

Hydrazinecarbothioamide

c79196

608

H₂NCH₂COOH

Glycine

glycine

609

C₄H₆O

cis-2-butenal

butenal2c

610

C₄H₆O

Cyclobutanone

cbutone

611

C₄H₆O

Furan, 2,3-dihydro-

furan23h

612

C₄H₆O

Furan, 2,5-dihydro-

furan25h

613

CHOCHCHCH₃

2-Butenal

butenal2

614

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

615

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

616

C₂H₆N₂O

Urea, methyl-

c598505

617

C₃H₆O₂

1,3-Dioxolane

dioxolane

618

CH₃COOCH₃

methyl acetate

aame

619

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

620

C₃H₇NO

dimethylformamide

dmf

621

C₃H₇NO

Propanamide

propanam

622

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

623

C₄H₈O

Cyclobutanol

c2919235

624

C₄H₈O

Furan, tetrahydro-

thf

625

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

626

CH₃COCH₂CH₃

2-Butanone

buta2one

627

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

628

CHOCH₂CH₂CH₃

Butanal

butanal

629

C₃H₈O₂

1,3-Propanediol

c504632

630

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

631

C₃H₈O₂

Methane, dimethoxy-

c109875

632

C₃H₈O₂

Propylene glycol

c57556

633

C₃H₈S₂

1,3-Propanedithiol

c109808

634

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

635

C₄H₁₀O

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

butanol2

636

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

637

C₄H₁₀O

Propane, 2-methoxy-

c598538

638

C₄H₁₀O⁺

1-Butanol cation

butanol1+

639

C₂H₅SC₂H₅

Diethyl sulfide

etset

640

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

641

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

642

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

643

FNO₃

Fluorine nitrate

fno3

644

TiCl₄

Titanium tetrachloride

ticl4

645

ClO₄^-

perchlorate anion

clo4-

646

BF₄^-

tetrafluoroboron anion

bf4-

647

ClFO₃

Perchloryl fluoride

clfo3

648

SO₂Cl₂

Sulfuryl chloride

so2cl2

649

F₃NO

Nitrogen trifluoride oxide

f3no

650

F₃PO

Phosphoryl fluoride

pf3o

651

Cl₃PO

Phosphoryl chloride

pcl3o

652

CF₄

Carbon tetrafluoride

cf4

653

SiF₄

Silicon tetrafluoride

sif4

654

CFCl₃

Trichloromonofluoromethane

cfcl3

655

CCl₄⁺

Carbon tetrachloride cation

ccl4+

656

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

657

SiCl₄

Silane, tetrachloro-

sicl4

658

CF₃I

trifluoroiodomethane

cf3i

659

CBr₃I

tribromoiododmethane

cbr3i

660

C₂HF₃

Trifluoroethylene

c2hf3

661

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

662

CHClCCl₂

Trichloroethylene

chclccl2

663

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

664

HSO₃F

Fluorosulfonic acid

hso3f

665

CHClCCHCl

1,3-dichloroallene

chclcchcl

666

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

667

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

668

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

669

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

670

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

671

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

672

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

673

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

674

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

675

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

676

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

677

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

678

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

679

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

680

CH₃CClCHCH₃

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

bute2cl2e

681

CH₃CClCHCH₃

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

bute2cl2z

682

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

683

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

684

C₄H₉F

1-fluorobutane

butaf1

685

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

686

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

687

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

688

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

689

C₆H₄

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

c6h4e

690

C₆H₄

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

c6h4z

691

C₆H₄

Benzyne

benzyne

692

C₆H₅

phenyl

693

C₆H₆

2,4-Hexadiyne

hexadiyne

694

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

695

C₆H₆⁺

Benzene cation

c6h6+

696

C₆H₈

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

c821078

697

C₆H₈

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

hexatri135

698

C₆H₈

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

hetr234c

699

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

700

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

701

C₆H₈

3-Methylenecyclopentene

c930267

702

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

703

C₆H₈

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

c30830207

704

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

705

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

706

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

707

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

708

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

709

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

710

C₆H₁₀

1-Hexyne

hexyne1

711

C₆H₁₀

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

hexdi24ee

712

C₆H₁₀

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

hexdi24ez

713

C₆H₁₀

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

hexdi24zz

714

C₆H₁₀

2-Hexyne

c764352

715

C₆H₁₀

cyclohexene

716

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

717

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

718

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

719

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

720

C₆H₁₂

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

dmcb12t

721

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

722

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

723

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

724

C₆H₁₂

3-methylenepentane

c760214

725

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

726

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

727

C₆H₁₂

Cyclohexane

cyclohexane

728

C₆H₁₂

Cyclopentane, methyl-

c96377

729

C₆H₁₂

Ethylcyclobutane

c4806615

730

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

731

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

732

C₆H₁₄

Hexane

hexane

733

C₆H₁₄

Pentane, 2-methyl-

penta2

734

C₆H₁₄

Pentane, 3-methyl-

penta3

735

C₄N₂

2-Butynedinitrile

c4n2

736

C₂H₂N₄

sym-tetrazine

ttz

737

C₃H₃N₃

1,3,5-Triazine

triazine135

738

CH₃N₅

5-Aminotetrazole

c4418615

739

C₄H₄N₂

1,3-Diazine

diazine13

740

C₄H₄N₂

Pyrazine

pyrazine

741

C₄H₄N₂

Pyridazine

pyridazine

742

C₄H₄N₂

Succinonitrile

c110612

743

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

744

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

745

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

746

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

747

C₅H₅N

E-2,4-pentadienenitrile

bdcn

748

C₅H₅N

Pyridine

pyridine

749

B₃N₃H₆

borazine

750

C₆H₆

Fulvene

fulvene

751

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

752

C₅H₇N

(E)-2-Pentenenitrile

c26294984

753

C₅H₇N

(E)-3-Pentenenitrile

c16529661

754

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

755

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

756

C₅H₇N

Cyclobutanecarbonitrile

c4426113

757

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

758

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

759

C₅H₉N

Pentanenitrile

c110598

760

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

761

C₅H₁₁N

Cyclopentanamine

cypentam

762

C₅H₁₁N

Piperidine

piper

763

C₄H₁₂N₂

1,2-Butanediamine

c4426486

764

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

765

Li₂CO₃

Lithium Carbonate

li2co3

766

C₂O₄^--

oxalate anion

c2o4

767

N₂O₄

Dinitrogen tetroxide

n2o4

768

C₂H₃NO₃

Oxamic acid

oxamic

769

C₄H₄O₂

2(5H)-Furanone

furanone

770

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

771

C₂H₄N₂O₂

Oxalamide

oxalamide

772

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

773

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

774

C₄H₅NO

3-Methylisoxazole

isox3m

775

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

776

C₄H₅NS

4-Methylthiazole

c693958

777

C₅H₆S

Thiophene, 2-methyl-

c554143

778

C₅H₆S

Thiophene, 3-methyl-

c616444

779

C₄H₆O₂

2,3-Butanedione

c431038

780

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

781

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

782

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

783

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

784

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

785

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

786

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

787

C₄H₆OS

Vinyl sulfoxide

c1115157

788

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

789

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

790

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

791

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

792

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

793

C₄H₇NO

2-Pyrrolidinone

c616455

794

C₄H₇NO

Methacrylamide

c79390

795

C₄H₇NO

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

c1120645

796

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

797

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

798

CH₃CH(NH₂)COOH

Alanine

alanine

799

CH₃NHCH₂COOH

Sarcosine

sarcosine

800

NH₂CH₂CH₂COOH

β–alanine

betaalanine

801

NH₂COOC₂H₅

Urethane

urethane

802

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

803

C₅H₈O

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

c1487156

804

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

805

NH₂CONHC₂H₅

Urea, ethyl-

c625525

806

C₄H₈O₂

1,3-Dioxane

dioxan13

807

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

808

C₄H₈O₂

1,4-Dioxane

dioxan14

809

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

810

C₄H₈OS

s-Ethyl thioacetate

c625605

811

C₃H₈O₃

1,2,3-Propanetriol

glycerin

812

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

813

C₄H₉NO

Butanamide

c541355

814

C₄H₉NO

Propanamide, 2-methyl-

c563837

815

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

816

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

817

C₅H₁₀O

2-Pentanone

mpk

818

C₅H₁₀O

Cyclopentanol

c96413

819

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

820

C₅H₁₀O

Pentanal

pal

821

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

822

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

823

C₅H₁₀S

Cyclopentanethiol

c1679078

824

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

825

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

826

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

827

C₄H₁₀O₂

1,3-Butanediol

budiol13

828

C₄H₁₀O₂

1,4-Butanediol

budiol14

829

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

830

C₄H₁₀OS

Diethyl sulfoxide

c70291

831

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

832

C₄H₁₁NO

Diethylhydroxylamine

c3710847

833

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

834

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

835

C₅H₁₂O

1-Pentanol

pentanol1

836

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

837

C₅H₁₂O

2-Pentanol

peol2

838

C₅H₁₂O

3-Pentanol

pentan3ol

839

C₅H₁₂O

Butane, 1-methoxy-

meobu

840

C₅H₁₂O

Propane, 1-ethoxy-

proet

841

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

842

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

843

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

844

C₅H₁₂S

1-Pentanethiol

c110667

845

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

846

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

847

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

848

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

849

C₅H₁₂S

Ethyl propyl sulfide

c4110503

850

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

851

C₅H₁₂S

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

c6163640

852

CF₃CN

Acetonitrile, trifluoro-

cf3cn

853

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

854

B₂F₄

Diboron tetrafluoride

b2f4

855

C₂F₄

Tetrafluoroethylene

c2f4

856

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

857

C₂FCl₃

fluorotrichloroethene

c2fcl3

858

C₂Cl₄

Tetrachloroethylene

c2cl4

859

AsF₅

Arsenic pentafluoride

asf5

860

PCl₅

Phosphorus pentachloride

pcl5

861

SbCl₅

Antimony pentachloride

sbcl5

862

BrF₅

bromine pentafluoride

brf5

863

ClF₅

chlorinepentafluoride

clf5

864

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

865

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

866

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

867

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

868

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

869

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

870

C₄H₈Cl₂

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

c2211678

871

C₄H₈Cl₂

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

c4028562

872

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

873

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

874

C₆H₅CH₂

benzyl radical

benzyl

875

C₆H₅CH₃

toluene

876

C₇H₈

cycloheptatriene

cht

877

C₇H₈

Norbornadiene

norbor

878

C₇H₈

Quadricyclane

qucy

879

C₇H₁₂

Norbornane

nor

880

C₇H₁₆

2-methylhexane

2mhex

881

C₇H₁₆

3-methylhexane

hex3m

882

C₇H₁₆

heptane

883

C₆H₇N

2-Methylpyridine

884

C₆H₅NH₂

aniline

885

C₆H₁₃N

2-Methylpiperidine

pip2m

886

C₆H₁₃N

cyclohexanamine

cham

887

N₂O₅

Dinitrogen pentoxide

n2o5

888

C₄H₂O₃

Maleic Anhydride

malan

889

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

890

C₆H₅O

phenoxy radical

phenoxy

891

C₅H₅NO

2(1H)-Pyridinone

c72762006

892

C₅H₅NO

2(3H)-Pyridinone

c9000048

893

C₅H₅NO

2(5H)-Pyridinone

c9000037

894

C₅H₅NO

2-Pyridinol

c109104

895

C₅H₅NO

3(2H)-Pyridinone

c9000004

896

C₅H₅NO

3(4H)-Pyridinone

c9000026

897

C₅H₅NO

3(6H)-Pyridinone

c9000015

898

C₅H₅NO

3-Pyridinol

c109002

899

C₅H₅NO

4(1H)-Pryidinone

c9000060

900

C₅H₅NO

4(3H)-Pryidinone

c9000059

901

C₅H₅NO

4-Pyridinol

c626642

902

C₆H₅OH

phenol

903

C₆H₆O

2,4-Cyclohexadienone

c24599573

904

C₆H₅SH

Benzenethiol

phsh

905

C₄H₈O₂S

Sulfolane

sulfolane

906

CH(C₂H₃)₃

trivinyl methane

tvm

907

C₆H₁₀O

cyclohexanone

chexo

908

C₆H₁₂O

hexanal

c6h12o

909

CF₃COCl

trifluoroacetyl chloride

cf3cocl

910

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

911

CF₃CHCl₂

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

cf3chcl2

912

CHCl₂CClF₂

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

chcl2cclf2

913

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

914

C₆H₅F

Fluorobenzene

bzf

915

C₆H₅Cl

chlorobenzene

bzcl

916

C₆H₅Br

bromobenzene

bzbr

917

C₆H₅CCH

phenylacetylene

phac

918

C₆H₅CHCH₂

Styrene

styrene

919

C₈H₈

cyclooctatetraene

cot

920

C₆H₅CH₂CH₃

Ethylbenzene

etbz

921

CH₃C₆H₄CH₃

meta-xylene

mxylene

922

CH₃C₆H₄CH₃

paraxylene

pxylene

923

C₈H₁₈

Octane

c8h18

924

C₆H₅CN

phenyl cyanide

phcn

925

C₄O₄^--

squarate dianion

c4o4--

926

S₈

Octasulfur

927

C₆H₄O₂

parabenzoquinone

pbq

928

C₄H₄N₂O₂

Uracil

uracil

929

C₆H₅OCH₃

Anisole

anisole

930

C₆H₁₂O₂

Methyl pivalate

c598981

931

C₆H₁₂O₂

Hexanoic acid

hexa

932

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

933

CF₂ClCFCl₂

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

cf2clcfcl2

934

CF₃CCl₃

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

cf3ccl3

935

C₂F₆

hexafluoroethane

c2f6

936

IF₇

Iodine heptafluoride

if7

937

C₆H₄F₂

metadifluorobenzene

mdfb

938

C₆H₄F₂

orthodifluorobenzene

odfb

939

C₈H₇N

Indole

indole

940

C₆H₅NO₂

Nitrobenzene

c6h5no2

941

C₆H₅COOH

benzoic acid

benzo

942

C₁₀H₁₆

adamantane

943

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

944

C₃F₈

perfluoropropane

c3f8

945

Fe(CO)₅

Iron pentacarbonyl

ipc

946

Fe(C₅H₅)₂

ferrocene

fecp2

947

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

948

C₁₂H₈

Acenaphthylene

acenaph

949

C₁₂H₁₀

biphenyl

950

C₆F₆

hexafluorobenzene

c6f6

951

C₁₄H₁₀

Anthracene

anth

952

C₁₄H₁₀

Phenanthrene

phenanthrene

953

C₁₈H₁₂

Tetracene

tetracene

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