CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T) /aug-cc-pVQZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH^-	sodium hydride anion	²Σ	C_∞v
22	NaH⁺	sodium hydride cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	TiH	Titanium monohydride	⁴Φ	C_∞v
34	ZnH⁺	Zinc, protonated
35	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
36	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
37	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
38	BeH₂⁺	Beryllium dihydride cation
39	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
40	B	Boron atom	²P	K_h
41	B	Boron atom	⁴P	K_h
42	B^-	Boron atom anion	³P	K_h
43	B⁺	Boron atom cation	¹S	K_h
44	Al	Aluminum atom	²P	K_h
45	Al^-	Aluminum atom anion	³P	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	Sc	Scandium atom	²D	K_h
48	Sc⁺	Scandium cation	³D	K_h
49	Ga	Gallium atom	²P
50	Ga^-	Gallium atom anion	³P	O_h
51	Ga⁺	Gallium atom cation	¹S
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH	Boron monohydride	³Π	C_∞v
54	BH^-	boron monohydride anion	²Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	BH⁺	boron monohydride cation	²Σ	C_∞v
57	AlH^-	aluminum monohydride anion	²Π	C_∞v
58	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
59	ScH	Scandium monohydride	¹Σ	C_∞v
60	GaH	Gallium monohydride	¹Σ	C_∞v
61	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	BH₃	boron trihydride	¹A₁^'	D_3h
66	BH₃⁺	boron trihydride cation	²B₂	C_2v
67	BH₃⁺	boron trihydride cation		C_2v
68	AlH₃	aluminum trihydride	¹A₁^'	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	ScH₃	Scandium trihydride	¹A₁^'	D_3h
72	ScH₃	Scandium trihydride	¹A₁	C_3v
73	GaH₃	Gallium trihydride	¹A₁^'	D_3h
74	BH₄	borohydride	²B₂	C_2v
75	BH₄^-	borohydride anion	¹A₁	T_d
76	C	Carbon atom	³P₀	K_h
77	C	Carbon atom	³P₁	K_h
78	C^-	Carbon atom anion	⁴S	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	CH^-	methylidyne anion	³Σ	C_∞v
90	CH⁺	Methylidyne cation	¹Σ	C_∞v
91	SiH	Silylidyne	²Π	C_∞v
92	SiH^-	silicon monohydride anion	³Σ	C_∞v
93	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
94	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
95	CH₂	Methylene	³B₁	C_2v
96	CH₂	Methylene	³Σ_G	D_∞h
97	CH₂	Methylene	¹A₁	C_2v
98	CH₂^-	methylene anion	²B₁	C_2v
99	CH₂⁺	methylene cation	²A₁	C_2v
100	CH₂⁺	methylene cation	²Π	D_∞h
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂^-	germylene anion	²B₁	C_2v
103	CH₃	Methyl radical	²A₁	D_3h
104	CH₃^-	methyl anion	¹A₁	C_3v
105	CH₃⁺	methyl cation	¹A₁^'	D_3h
106	SiH₃	Silyl radical	²A₁	C_3v
107	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
108	GeH₃	Germyl radical	²A₁	C_3v
109	GeH₃⁺	germyl cation	¹A₁^'	D_3h
110	CD₄	methane-d4	¹A₁	T_d
111	CH₂D₂	methane-d2	¹A₁	C_2v
112	CH₃D	methane-d	¹A₁	C_3v
113	CH₄	Methane	¹A₁	T_d
114	CHD₃	methane-d3	¹A₁	C_3v
115	SiH₂D₂	silane-d2
116	SiH₄	Silane	¹A₁	T_d
117	GeH₄	Germane	¹A₁	T_d
118	SiH₅⁺	Silane, protonated
119	N	Nitrogen atom	⁴S	K_h
120	N	Nitrogen atom	²D	K_h
121	N^-	Nitrogen atom anion	³S	K_h
122	N⁺	Nitrogen atom cation	³P	K_h
123	P	Phosphorus atom	⁴S	K_h
124	P^-	Phosphorus atom anion	³P	K_h
125	P⁺	Phosphorus atom cation	³P	K_h
126	V	Vanadium atom	⁴F	K_h
127	V⁺	Vanadium atom cation	⁵D	K_h
128	As	Arsenic atomic	⁴S	K_h
129	As^-	Arsenic anion	³P	K_h
130	As⁺	Arsenic cation	³P	K_h
131	NH	Imidogen	¹Σ⁺	C_∞v
132	NH^-	Imidogen anion	²Π	C_∞v
133	NH⁺	imidogen cation	²Π	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	AsH	Arsenic monohydride	³Σ	C_∞v
136	AsH	Arsenic monohydride	¹Σ	C_∞v
137	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
138	NH₂	Amino radical	²B₁	C_2v
139	NH₂⁺	Amino cation	³B₁	C_2v
140	NH₂⁺	Amino cation	¹A₁	C_2v
141	AsH₂	Arsenic dihydride	²A₁	C_2v
142	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
143	NH₃	Ammonia	¹A₁	C_3v
144	NH₃^-	Ammonia anion	²A₁	C_3v
145	NH₃⁺	ammonia cation	²A₂^"	D_3h
146	PH₃	Phosphine	¹A₁	C_3v
147	PH₃⁺	Phosphine cation	²A₁	C_3v
148	AsH₃⁺	Arsine cation	²A₁	C_3v
149	AsH₄⁺	Arsonium
150	NH₄	Ammonium radical
151	NH₄⁺	ammonium cation	¹A₁	T_d
152	PH₄	Phosphoranyl radical
153	PH₄⁺	phosphonium cation
154	O	Oxygen atom	³S	K_h
155	O^-	Oxygen atom anion	²P	K_h
156	O⁺	Oxygen atom cation	⁴S	K_h
157	S	Sulfur atom	³P	K_h
158	S	Sulfur atom
159	S^-	Sulfur atom anion	²P	K_h
160	S⁺	Sulfur atom cation	⁴S	K_h
161	Se	Selenium atom	³P	K_h
162	Se^-	Selenium atom anion	²P	K_h
163	Se⁺	Selenium atom cation	⁴S	K_h
164	OH	Hydroxyl radical	²Π	C_∞v
165	OH^-	hydroxide anion	¹Σ	C_∞v
166	OH⁺	hydoxyl cation	³Σ	C_∞v
167	OH⁺	hydoxyl cation	¹Σ	C_∞v
168	HS	Mercapto radical	²Π	C_∞v
169	HS^-	mercapto anion	¹Σ	C_∞v
170	HS⁺	sulfur monohydride cation	³Σ	C_∞v
171	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
172	HSe	Selenium monohydride	²Π	C_∞v
173	HSe^-	selenium monohydride anion	¹Σ	C_∞v
174	HSe⁺	selenium monohydride cation	³Σ	C_∞v
175	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
176	H₂O	Water	¹A₁	C_2v
177	H₂O^-	water anion	²A₁	C_2v
178	H₂O^-	water anion	²A^'	C_s
179	H₂O⁺	water cation	²B₁	C_2v
180	HDO	Water-d1	¹A₁	C_2v
181	H₂S	Hydrogen sulfide	¹A₁	C_2v
182	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
183	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
184	H₂Se	Hydrogen selenide	¹A₁	C_2v
185	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
186	H₃O⁺	hydronium cation	¹A₁	C_3v
187	H₃S⁺	Sulfonium cation	¹A₁	C_3v
188	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
189	F	Fluorine atom	²P	K_h
190	F^-	Fluorine atom anion	¹S	K_h
191	F⁺	Fluorine atom cation	³S	K_h
192	F⁺	Fluorine atom cation	¹D	K_h
193	Cl	Chlorine atom	²P	K_h
194	Cl^-	Chlorine atom anion	¹S	K_h
195	Cl⁺	Chlorine atom cation	³P	K_h
196	Cl⁺	Chlorine atom cation	¹D	K_h
197	Br	Bromine atom	²P	K_h
198	Br^-	Bromine atom anion	¹S	K_h
199	Br⁺	Bromine atom cation	³P	K_h
200	DF	Hydrofluoric acid-d	¹Σ	C_∞v
201	HF	Hydrogen fluoride	¹Σ	C_∞v
202	HF^-	hydrogen fluoride anion	²Σ	C_∞v
203	HF⁺	hydrogen fluoride cation	²Π	C_∞v
204	HCl	Hydrogen chloride	¹Σ	C_∞v
205	HCl⁺	hydrogen chloride cation	²Π	C_∞v
206	HBr	hydrogen bromide	¹Σ	C_∞v
207	HBr^-	hydrogen bromide anion	²Σ	C_∞v
208	HBr⁺	hydrogen bromide cation	²Π	C_∞v
209	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
210	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
211	Ne	Neon atom	¹S	K_h
212	Ne	Neon atom
213	Ne^-	Neon atom anion	²S	K_h
214	Ne⁺	Neon atom cation	²P	K_h
215	Ar	Argon atom	¹S	K_h
216	Ar^-	Argon atom anion	²S	K_h
217	Ar⁺	Argon atom cation	²P	K_h
218	Kr	Krypton atom	¹S	K_h
219	Kr⁺	Krypton cation	²P	K_h
220	HeLi⁺	Helium Lithium cation
221	NeH	neon hydrogen	²Σ	C_∞v
222	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
223	ArH⁺	Argon hydride cation	¹Σ	C_∞v
224	KrH⁺	Protonated Krypton	¹Σ	C_∞v
225	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
226	Li₂	Lithium diatomic	¹Σ_g	D_∞v
227	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
228	NaLi	lithium sodium	¹Σ	C_∞v
229	Na₂	Sodium diatomic	¹Σ_g	D_∞h
230	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
231	Na₂⁺	sodium diatomic cation	²Σ_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	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
239	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
240	BeMg	Beryllium Magnesium	¹Σ	C_∞v
241	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
242	LiB	Lithium boride	³Π	C_∞v
243	LiAl	Lithium Aluminum
244	NaAl	Sodium aluminum	¹Σ	C_∞v
245	BeB	Beryllium monoboride	²Π	C_∞v
246	B₂	Boron diatomic	³Σ_g	D_∞h
247	B₂	Boron diatomic	¹Σ_g	D_∞h
248	B₂	Boron diatomic	⁵Σ_u	D_∞h
249	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
250	B₂⁺	Boron diatomic cation	²Π	D_∞h
251	BAl	Boron Aluminum	³Σ	C_∞v
252	BGa	Boron Gallium	³Σ	C_∞v
253	AlGa	Aluminum Gallium	³Σ	C_∞v
254	AlGa	Aluminum Gallium	¹Σ	C_∞v
255	Ga₂	Gallium diatomic	³P_iu
256	HBBH	Diborane(2)	³Σ_G	D_∞h
257	LiBH₄	Lithium borohydride	¹A₁	C_3v
258	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
259	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
260	B₂H₆	Diborane	¹A_g	D_2h
261	B₂H₆⁺	Diborane cation
262	Al₂H₆	dialane	¹A_G	D_2h
263	LiC	Lithium Carbide	⁴Σ	C_∞v
264	BeC	Beryllium Carbide	³Σ^-	C_∞v
265	BeC	Beryllium Carbide
266	BC	boron monocarbide	⁴Σ^-	C_∞v
267	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
268	BC⁺	boron monocarbide cation	¹Σ	C_∞v
269	AlC	Aluminum carbide	⁴Σ	C_∞v
270	BSi	Boron silicide	⁴Σ	C_∞v
271	BSi	Boron silicide	²Σ	C_∞v
272	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
273	C₂	Carbon diatomic	³Π_u	D_∞h
274	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
275	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
276	C₂⁺	carbon diatomic cation	²Π	D_∞h
277	SiC	silicon monocarbide	³Σ	C_∞v
278	SiC	silicon monocarbide	¹Σ	C_∞v
279	GeC	Germanium monocarbide	¹Σ	C_∞v
280	GeC	Germanium monocarbide
281	SiGe	Silicon Germanium
282	Ge₂	Germanium diatomic	³Σ_g	D_∞h
283	C₂H	Ethynyl radical	²Σ	C_∞v
284	C₂H^-	Ethynyl anion	¹Σ	C_∞v
285	C₂H₂	Acetylene	¹Σ_g	D_∞h
286	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
287	C₂H₂⁺	acetylene cation
288	CCH₂	vinylidene	³B₂	C_2v
289	H₂CC^-	vinylidene anion
290	HCCH^-	acetylene anion
291	HCCH^-	acetylene anion
292	Si₂H₂	disilyne
293	Si₂H₂	disilyne
294	Si₂H₂	disilyne
295	Si₂H₂	disilyne
296	CH₃Li	methyl lithium	¹A₁	C_3v
297	CH₂BH	methyleneborane	¹A₁	C_2v
298	C₂H₃	vinyl	²A^'	C_s
299	C₂H₃^-	vinyl anion	¹A^'	C_s
300	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
301	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
302	C₂H₄	Ethylene	¹A_g	D_2h
303	C₂H₄⁺	Ethylene cation	²B₃	D₂
304	Si₂H₄	Disilene
305	Si₂H₄	Disilene
306	Si₂H₄	Disilene
307	CH₃BH₂	methylborane	¹A^'	C_s
308	C₂H₅	Ethyl radical	²A^'	C_s
309	C₂H₅^-	Ethyl anion	¹A^'	C_s
310	C₂H₆	Ethane	¹A_1g	D_3d
311	C₂H₆	Ethane	¹A₁^'	D_3h
312	C₂H₆⁺	ethane cation	²B_g	C_2h
313	Si₂H₆	disilane	¹E_u	D_3d
314	GeH₃CH₃	methyl germane	¹A₁	C_3v
315	LiN	Lithium Nitride	³Σ	C_∞v
316	LiN	Lithium Nitride	¹Σ	C_∞v
317	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
318	LiP	Lithium monophosphide
319	LiP	Lithium monophosphide
320	BeN	Beryllium mononitride	⁴Σ	C_∞v
321	BeN	Beryllium mononitride	²Π	C_∞v
322	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
323	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
324	MgN	Magnesium Nitride
325	MgN	Magnesium Nitride
326	BN^-	boron nitride anion	²Σ	C_∞v
327	BP	Boron monophosphide	³Π	C_∞v
328	BP	Boron monophosphide	¹Σ	C_∞v
329	AlP	Aluminum monophosphide	³Σ	C_∞v
330	AlP	Aluminum monophosphide	³Π	C_∞v
331	AlP	Aluminum monophosphide	¹Σ	C_∞v
332	GaN	Gallium mononitride	³Π	C_∞v
333	GaN	Gallium mononitride	¹Σ	C_∞v
334	GaP	Gallium monophosphide	³Σ	C_∞v
335	GaP	Gallium monophosphide	¹Σ	C_∞v
336	GaAs	Gallium arsenide	³Π
337	GaAs	Gallium arsenide	¹Σ
338	BN	boron nitride	³Π	C_∞v
339	BN	boron nitride	¹Σ	C_∞v
340	BN⁺	boron nitride cation	²Π	C_∞v
341	CN	Cyano radical	²Σ	C_∞v
342	CN^-	cyanide anion	¹Σ	C_∞v
343	CN⁺	Cyano cation	¹Σ	C_∞v
344	SiP	Silicon monophosphide	²Π	C_∞v
345	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
346	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
347	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
348	N₂	Nitrogen diatomic
349	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
350	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
351	PN	Phosphorus mononitride	¹Σ	C_∞v
352	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
353	AsN	Arsenic mononitride	¹Σ	C_∞v
354	AsP	Arsenic monophosphide	¹Σ	C_∞v
355	HCN	Hydrogen cyanide	¹Σ	C_∞v
356	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
357	HNC⁺	hydrogen isocyanide cation
358	HCP⁺	Phosphaethyne cation
359	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
360	LiNH₂	lithium amide
361	HBNH	Boranimine	¹Σ	C_∞v
362	CNH₂	Aminomethylidyne radical	²B₂	C_2v
363	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
364	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
365	HCNH	methyleneazane	²A^'	CS cis
366	HCNH	methyleneazane	²A^'	CS trans
367	H₂NN	Isodiazene
368	N₂H₂	(Z)-Diazene	¹A₁	C_2v
369	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
370	CH₂NH	Methanimine	¹A^'	C_s
371	CH₂NH⁺	Methanimine cation
372	CHNH₂	aminomethylene
373	CHNH₂⁺	Aminocarbene cation
374	CH₂PH	Phosphaethene	¹A^'	C_s
375	BH₂NH₂	Boranamine
376	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
377	N₂H₄	Hydrazine	¹A	C₂
378	N₂H₄⁺	hydrazine cation	²A_G	C_2h
379	CH₃NH₂	methyl amine	¹A^'	C_s
380	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
381	SiH₃NH₂	Silane, amino
382	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
383	BH₃PH₃	borane phosphine
384	BH₃NH₃	borane ammonia	¹A₁	C_3v
385	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
386	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
387	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
388	N₂H₇⁺	ammonia ammonium dimer
389	LiO	lithium oxide	²Σ	C_∞v
390	LiO^-	lithium oxide anion	³Σ	C_∞v
391	LiO⁺	lithium oxide cation	¹Σ	C_∞v
392	LiS	Lithium monosulfide	²Π	C_∞v
393	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
394	NaO	sodium monoxide	²Σ	C_∞v
395	NaS	Sodium sulfide	²Π	C_∞v
396	LiSe	Lithium monoselenide
397	BeO	beryllium oxide	¹Σ	C_∞v
398	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
399	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
400	BO	boron monoxide	²Σ	C_∞v
401	BO^-	boron monoxide anion	¹Σ	C_∞v
402	ScO	Scandium monoxide	²Σ	C_∞v
403	GaO	Gallium monoxide	²Σ	C_∞v
404	GaS	Gallium monosulfide
405	BO⁺	boron monoxide cation	¹Σ	C_∞v
406	CO	Carbon monoxide	¹Σ	C_∞v
407	CO	Carbon monoxide	³Π	C_∞v
408	CO^-	carbon monoxide anion	²Π	C_∞v
409	CO⁺	carbon monoxide cation	²Σ	C_∞v
410	SiO	Silicon monoxide	¹Σ	C_∞v
411	SiS	silicon monosulfide	¹Σ	C_∞v
412	TiO	Titanium monoxide	³Δ	C_∞v
413	CSe	Carbon monoselenide	¹Σ	C_∞v
414	GeO	Germanium monoxide	¹Σ	C_∞v
415	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
416	GeS	Germanium monosulfide	¹Σ	C_∞v
417	SiSe	Silicon Monoselenide
418	SiSe⁺	Silicon Monoselenide cation
419	GeSe	Germanium monoselenide
420	NO	Nitric oxide	²Π	C_∞v
421	NO^-	nitric oxide anion	³Σ	C_∞v
422	NO⁺	nitric oxide cation	¹Σ	C_∞v
423	NS	Mononitrogen monosulfide	²Π	C_∞v
424	NS^-	nitrogen sulfide anion	³Σ	C_∞v
425	PO	Phosphorus monoxide	²Π	C_∞v
426	PS	phosphorus sulfide	²Σ	C_∞v
427	VO	Vanadium monoxide	⁴Σ^-
428	NSe	Nitrogen monoselenide	²Π	C_∞v
429	AsS	Arsenic monosulfide	²Π	C_∞v
430	PSe	Phosphorus monoselenide	²Π	C_∞v
431	AsSe	Arsenic monoselenide	²Π	C_∞v
432	O₂	Oxygen diatomic	³Σ_g	D_∞h
433	O₂	Oxygen diatomic	¹Δ_g	D_∞h
434	O₂^-	oxygen diatomic anion	²Π	D_∞h
435	O₂^--	dioxygen dianion
436	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
437	SO	Sulfur monoxide	³Σ	C_∞v
438	SO	Sulfur monoxide	¹Σ	C_∞v
439	SO⁺	sulfur monoxide cation	²Π	C_∞v
440	S₂	Sulfur diatomic	³Σ_g	D_∞h
441	SeO	Selenium monoxide	³Σ	C_∞v
442	SeO	Selenium monoxide	¹?	C_∞v
443	Se₂	Selenium diatomic	³Σ_g	D_∞h
444	LiOH	lithium hydroxide	¹Σ	C_∞v
445	BeOH	beryllium monohydroxide	²A^'	C_s
446	BeOH	beryllium monohydroxide	²Σ	C_∞v
447	HBO	Boron hydride oxide	¹Σ	C_∞v
448	HBS	hydrogen boron sulfide	¹Σ	C_∞v
449	COH	Hydroxymethylidyne
450	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
451	HCO	Formyl radical	²A^'	C_s
452	HCO^-	formyl anion	¹A^'	C_s
453	HCO⁺	Formyl cation	¹Σ	C_∞v
454	HNO	Nitrosyl hydride	¹A^'	C_s
455	HNO^-	Nitrosyl hydride anion	²A^"	C_s
456	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
457	NOH	Hydroxyimidogen	³A^"	C_s
458	NOH⁺	O-protonated nitric oxide	²A^'	C_s
459	HNS	Sulfur imide	¹A^'	C_s
460	HNS^-	Sulfur imide anion	²A	C_s
461	HO₂	Hydroperoxy radical	²A^"	C_s
462	HO₂⁺	Hydroperoxy cation	³A^"	C_s
463	HSO⁺	Sulfur Monoxide, S-protonated
464	SOH	Sulfur Hydroxide
465	SOH⁺	Sulfur Monoxide, protonated
466	HS₂	Thiosulfeno radical	²A^"	C_s
467	H₂CO	Formaldehyde	¹A₁	C_2v
468	H₂CO^-	formaldehyde anion	²A^'	C_s
469	H₂CO^-	formaldehyde anion
470	H₂CO⁺	formaldehyde cation	²B₂	C_2v
471	HOCH	hydroxycarbene	¹A^'	CS trans
472	HOCH	hydroxycarbene	¹A^'	CS cis
473	H₂CS	Thioformaldehyde	¹A₁	C_2v
474	H₂CS^-	thioformaldehyde anion
475	H₂CS^-	thioformaldehyde anion
476	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
477	H₂CSe	Selenoformaldehyde
478	H₂NO	nitroxide	²B₁	C_2v
479	H₂NO	nitroxide	²A^'	C_s
480	H₂O₂	Hydrogen peroxide	¹A	C₂
481	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
482	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
483	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
484	H₂OO	water oxide
485	HOSH	hydrogen thioperoxide
486	H₂S₂	Disulfane	¹A	C₂
487	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
488	H₂Se₂	hydrogen diselenide
489	CH₂OH	Hydroxymethyl radical	²A	C₁
490	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
491	CH₃O^-	methoxy anion	¹A₁	C_3v
492	CH₃O⁺	Methoxy cation	³A₁	C_3v
493	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
494	NH₂OH	hydroxylamine	¹A^'	C_s
495	NH₂OH⁺	Hydroxylamine cation
496	NH₃O	Ammonia Oxide	¹A₁	C_3v
497	H₂POH	Phosphinous acid	¹A₁^'	CS trans
498	H₂POH	Phosphinous acid	¹A₁^'	CS cis
499	H₃PO	Phosphine oxide	¹A₁	C_3v
500	NH₂SH	Thiohydroxylamine

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

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

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 anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

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 anion

³P

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

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

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

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

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

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

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

100

CH₂⁺

methylene cation

²Π

D_∞h

101

SiH₂

silicon dihydride

³B₁

C_2v

102

GeH₂^-

germylene anion

²B₁

C_2v

103

CH₃

Methyl radical

²A₁

D_3h

104

CH₃^-

methyl anion

¹A₁

C_3v

105

CH₃⁺

methyl cation

¹A₁^'

D_3h

106

SiH₃

Silyl radical

²A₁

C_3v

107

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

108

GeH₃

Germyl radical

²A₁

C_3v

109

GeH₃⁺

germyl cation

¹A₁^'

D_3h

110

CD₄

methane-d4

¹A₁

T_d

111

CH₂D₂

methane-d2

¹A₁

C_2v

112

CH₃D

methane-d

¹A₁

C_3v

113

CH₄

Methane

¹A₁

T_d

114

CHD₃

methane-d3

¹A₁

C_3v

115

SiH₂D₂

silane-d2

116

SiH₄

Silane

¹A₁

T_d

117

GeH₄

Germane

¹A₁

T_d

118

SiH₅⁺

Silane, protonated

119

Nitrogen atom

⁴S

K_h

120

Nitrogen atom

²D

K_h

121

N^-

Nitrogen atom anion

³S

K_h

122

N⁺

Nitrogen atom cation

³P

K_h

123

Phosphorus atom

⁴S

K_h

124

P^-

Phosphorus atom anion

³P

K_h

125

P⁺

Phosphorus atom cation

³P

K_h

126

Vanadium atom

⁴F

K_h

127

V⁺

Vanadium atom cation

⁵D

K_h

128

Arsenic atomic

⁴S

K_h

129

As^-

Arsenic anion

³P

K_h

130

As⁺

Arsenic cation

³P

K_h

131

Imidogen

¹Σ⁺

C_∞v

132

NH^-

Imidogen anion

²Π

C_∞v

133

NH⁺

imidogen cation

²Π

C_∞v

134

phosphorus monohydride

³Σ^-

C_∞v

135

AsH

Arsenic monohydride

³Σ

C_∞v

136

AsH

Arsenic monohydride

¹Σ

C_∞v

137

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

138

NH₂

Amino radical

²B₁

C_2v

139

NH₂⁺

Amino cation

³B₁

C_2v

140

NH₂⁺

Amino cation

¹A₁

C_2v

141

AsH₂

Arsenic dihydride

²A₁

C_2v

142

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

143

NH₃

Ammonia

¹A₁

C_3v

144

NH₃^-

Ammonia anion

²A₁

C_3v

145

NH₃⁺

ammonia cation

²A₂^"

D_3h

146

PH₃

Phosphine

¹A₁

C_3v

147

PH₃⁺

Phosphine cation

²A₁

C_3v

148

AsH₃⁺

Arsine cation

²A₁

C_3v

149

AsH₄⁺

Arsonium

150

NH₄

Ammonium radical

151

NH₄⁺

ammonium cation

¹A₁

T_d

152

PH₄

Phosphoranyl radical

153

PH₄⁺

phosphonium cation

154

Oxygen atom

³S

K_h

155

O^-

Oxygen atom anion

²P

K_h

156

O⁺

Oxygen atom cation

⁴S

K_h

157

Sulfur atom

³P

K_h

158

Sulfur atom

159

S^-

Sulfur atom anion

²P

K_h

160

S⁺

Sulfur atom cation

⁴S

K_h

161

Selenium atom

³P

K_h

162

Se^-

Selenium atom anion

²P

K_h

163

Se⁺

Selenium atom cation

⁴S

K_h

164

Hydroxyl radical

²Π

C_∞v

165

OH^-

hydroxide anion

¹Σ

C_∞v

166

OH⁺

hydoxyl cation

³Σ

C_∞v

167

OH⁺

hydoxyl cation

¹Σ

C_∞v

168

Mercapto radical

²Π

C_∞v

169

HS^-

mercapto anion

¹Σ

C_∞v

170

HS⁺

sulfur monohydride cation

³Σ

C_∞v

171

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

172

HSe

Selenium monohydride

²Π

C_∞v

173

HSe^-

selenium monohydride anion

¹Σ

C_∞v

174

HSe⁺

selenium monohydride cation

³Σ

C_∞v

175

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

176

H₂O

Water

¹A₁

C_2v

177

H₂O^-

water anion

²A₁

C_2v

178

H₂O^-

water anion

²A^'

C_s

179

H₂O⁺

water cation

²B₁

C_2v

180

HDO

Water-d1

¹A₁

C_2v

181

H₂S

Hydrogen sulfide

¹A₁

C_2v

182

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

183

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

184

H₂Se

Hydrogen selenide

¹A₁

C_2v

185

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

186

H₃O⁺

hydronium cation

¹A₁

C_3v

187

H₃S⁺

Sulfonium cation

¹A₁

C_3v

188

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

189

Fluorine atom

²P

K_h

190

F^-

Fluorine atom anion

¹S

K_h

191

F⁺

Fluorine atom cation

³S

K_h

192

F⁺

Fluorine atom cation

¹D

K_h

193

Chlorine atom

²P

K_h

194

Cl^-

Chlorine atom anion

¹S

K_h

195

Cl⁺

Chlorine atom cation

³P

K_h

196

Cl⁺

Chlorine atom cation

¹D

K_h

197

Bromine atom

²P

K_h

198

Br^-

Bromine atom anion

¹S

K_h

199

Br⁺

Bromine atom cation

³P

K_h

200

Hydrofluoric acid-d

¹Σ

C_∞v

201

Hydrogen fluoride

¹Σ

C_∞v

202

HF^-

hydrogen fluoride anion

²Σ

C_∞v

203

HF⁺

hydrogen fluoride cation

²Π

C_∞v

204

HCl

Hydrogen chloride

¹Σ

C_∞v

205

HCl⁺

hydrogen chloride cation

²Π

C_∞v

206

HBr

hydrogen bromide

¹Σ

C_∞v

207

HBr^-

hydrogen bromide anion

²Σ

C_∞v

208

HBr⁺

hydrogen bromide cation

²Π

C_∞v

209

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

210

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

211

Neon atom

¹S

K_h

212

Neon atom

213

Ne^-

Neon atom anion

²S

K_h

214

Ne⁺

Neon atom cation

²P

K_h

215

Argon atom

¹S

K_h

216

Ar^-

Argon atom anion

²S

K_h

217

Ar⁺

Argon atom cation

²P

K_h

218

Krypton atom

¹S

K_h

219

Kr⁺

Krypton cation

²P

K_h

220

HeLi⁺

Helium Lithium cation

221

NeH

neon hydrogen

²Σ

C_∞v

222

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

223

ArH⁺

Argon hydride cation

¹Σ

C_∞v

224

KrH⁺

Protonated Krypton

¹Σ

C_∞v

225

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

226

Li₂

Lithium diatomic

¹Σ_g

D_∞v

227

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

228

NaLi

lithium sodium

¹Σ

C_∞v

229

Na₂

Sodium diatomic

¹Σ_g

D_∞h

230

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

231

Na₂⁺

sodium diatomic cation

²Σ_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

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

239

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

240

BeMg

Beryllium Magnesium

¹Σ

C_∞v

241

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

242

LiB

Lithium boride

³Π

C_∞v

243

LiAl

Lithium Aluminum

244

NaAl

Sodium aluminum

¹Σ

C_∞v

245

BeB

Beryllium monoboride

²Π

C_∞v

246

B₂

Boron diatomic

³Σ_g

D_∞h

247

B₂

Boron diatomic

¹Σ_g

D_∞h

248

B₂

Boron diatomic

⁵Σ_u

D_∞h

249

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

250

B₂⁺

Boron diatomic cation

²Π

D_∞h

251

BAl

Boron Aluminum

³Σ

C_∞v

252

BGa

Boron Gallium

³Σ

C_∞v

253

AlGa

Aluminum Gallium

³Σ

C_∞v

254

AlGa

Aluminum Gallium

¹Σ

C_∞v

255

Ga₂

Gallium diatomic

³P_iu

256

HBBH

Diborane(2)

³Σ_G

D_∞h

257

LiBH₄

Lithium borohydride

¹A₁

C_3v

258

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

259

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

260

B₂H₆

Diborane

¹A_g

D_2h

261

B₂H₆⁺

Diborane cation

262

Al₂H₆

dialane

¹A_G

D_2h

263

LiC

Lithium Carbide

⁴Σ

C_∞v

264

BeC

Beryllium Carbide

³Σ^-

C_∞v

265

BeC

Beryllium Carbide

266

boron monocarbide

⁴Σ^-

C_∞v

267

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

268

BC⁺

boron monocarbide cation

¹Σ

C_∞v

269

AlC

Aluminum carbide

⁴Σ

C_∞v

270

BSi

Boron silicide

⁴Σ

C_∞v

271

BSi

Boron silicide

²Σ

C_∞v

272

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

273

C₂

Carbon diatomic

³Π_u

D_∞h

274

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

275

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

276

C₂⁺

carbon diatomic cation

²Π

D_∞h

277

SiC

silicon monocarbide

³Σ

C_∞v

278

SiC

silicon monocarbide

¹Σ

C_∞v

279

GeC

Germanium monocarbide

¹Σ

C_∞v

280

GeC

Germanium monocarbide

281

SiGe

Silicon Germanium

282

Ge₂

Germanium diatomic

³Σ_g

D_∞h

283

C₂H

Ethynyl radical

²Σ

C_∞v

284

C₂H^-

Ethynyl anion

¹Σ

C_∞v

285

C₂H₂

Acetylene

¹Σ_g

D_∞h

286

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

287

C₂H₂⁺

acetylene cation

288

CCH₂

vinylidene

³B₂

C_2v

289

H₂CC^-

vinylidene anion

290

HCCH^-

acetylene anion

291

HCCH^-

acetylene anion

292

Si₂H₂

disilyne

293

Si₂H₂

disilyne

294

Si₂H₂

disilyne

295

Si₂H₂

disilyne

296

CH₃Li

methyl lithium

¹A₁

C_3v

297

CH₂BH

methyleneborane

¹A₁

C_2v

298

C₂H₃

vinyl

²A^'

C_s

299

C₂H₃^-

vinyl anion

¹A^'

C_s

300

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

301

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

302

C₂H₄

Ethylene

¹A_g

D_2h

303

C₂H₄⁺

Ethylene cation

²B₃

D₂

304

Si₂H₄

Disilene

305

Si₂H₄

Disilene

306

Si₂H₄

Disilene

307

CH₃BH₂

methylborane

¹A^'

C_s

308

C₂H₅

Ethyl radical

²A^'

C_s

309

C₂H₅^-

Ethyl anion

¹A^'

C_s

310

C₂H₆

Ethane

¹A_1g

D_3d

311

C₂H₆

Ethane

¹A₁^'

D_3h

312

C₂H₆⁺

ethane cation

²B_g

C_2h

313

Si₂H₆

disilane

¹E_u

D_3d

314

GeH₃CH₃

methyl germane

¹A₁

C_3v

315

LiN

Lithium Nitride

³Σ

C_∞v

316

LiN

Lithium Nitride

¹Σ

C_∞v

317

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

318

LiP

Lithium monophosphide

319

LiP

Lithium monophosphide

320

BeN

Beryllium mononitride

⁴Σ

C_∞v

321

BeN

Beryllium mononitride

²Π

C_∞v

322

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

323

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

324

MgN

Magnesium Nitride

325

MgN

Magnesium Nitride

326

BN^-

boron nitride anion

²Σ

C_∞v

327

Boron monophosphide

³Π

C_∞v

328

Boron monophosphide

¹Σ

C_∞v

329

AlP

Aluminum monophosphide

³Σ

C_∞v

330

AlP

Aluminum monophosphide

³Π

C_∞v

331

AlP

Aluminum monophosphide

¹Σ

C_∞v

332

GaN

Gallium mononitride

³Π

C_∞v

333

GaN

Gallium mononitride

¹Σ

C_∞v

334

GaP

Gallium monophosphide

³Σ

C_∞v

335

GaP

Gallium monophosphide

¹Σ

C_∞v

336

GaAs

Gallium arsenide

³Π

337

GaAs

Gallium arsenide

¹Σ

338

boron nitride

³Π

C_∞v

339

boron nitride

¹Σ

C_∞v

340

BN⁺

boron nitride cation

²Π

C_∞v

341

Cyano radical

²Σ

C_∞v

342

CN^-

cyanide anion

¹Σ

C_∞v

343

CN⁺

Cyano cation

¹Σ

C_∞v

344

SiP

Silicon monophosphide

²Π

C_∞v

345

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

346

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

347

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

348

N₂

Nitrogen diatomic

349

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

350

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

351

Phosphorus mononitride

¹Σ

C_∞v

352

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

353

AsN

Arsenic mononitride

¹Σ

C_∞v

354

AsP

Arsenic monophosphide

¹Σ

C_∞v

355

HCN

Hydrogen cyanide

¹Σ

C_∞v

356

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

357

HNC⁺

hydrogen isocyanide cation

358

HCP⁺

Phosphaethyne cation

359

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

360

LiNH₂

lithium amide

361

HBNH

Boranimine

¹Σ

C_∞v

362

CNH₂

Aminomethylidyne radical

²B₂

C_2v

363

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

364

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

365

HCNH

methyleneazane

²A^'

CS cis

366

HCNH

methyleneazane

²A^'

CS trans

367

H₂NN

Isodiazene

368

N₂H₂

(Z)-Diazene

¹A₁

C_2v

369

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

370

CH₂NH

Methanimine

¹A^'

C_s

371

CH₂NH⁺

Methanimine cation

372

CHNH₂

aminomethylene

373

CHNH₂⁺

Aminocarbene cation

374

CH₂PH

Phosphaethene

¹A^'

C_s

375

BH₂NH₂

Boranamine

376

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

377

N₂H₄

Hydrazine

¹A

C₂

378

N₂H₄⁺

hydrazine cation

²A_G

C_2h

379

CH₃NH₂

methyl amine

¹A^'

C_s

380

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

381

SiH₃NH₂

Silane, amino

382

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

383

BH₃PH₃

borane phosphine

384

BH₃NH₃

borane ammonia

¹A₁

C_3v

385

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

386

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

387

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

388

N₂H₇⁺

ammonia ammonium dimer

389

LiO

lithium oxide

²Σ

C_∞v

390

LiO^-

lithium oxide anion

³Σ

C_∞v

391

LiO⁺

lithium oxide cation

¹Σ

C_∞v

392

LiS

Lithium monosulfide

²Π

C_∞v

393

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

394

NaO

sodium monoxide

²Σ

C_∞v

395

NaS

Sodium sulfide

²Π

C_∞v

396

LiSe

Lithium monoselenide

397

BeO

beryllium oxide

¹Σ

C_∞v

398

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

399

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

400

boron monoxide

²Σ

C_∞v

401

BO^-

boron monoxide anion

¹Σ

C_∞v

402

ScO

Scandium monoxide

²Σ

C_∞v

403

GaO

Gallium monoxide

²Σ

C_∞v

404

GaS

Gallium monosulfide

405

BO⁺

boron monoxide cation

¹Σ

C_∞v

406

Carbon monoxide

¹Σ

C_∞v

407

Carbon monoxide

³Π

C_∞v

408

CO^-

carbon monoxide anion

²Π

C_∞v

409

CO⁺

carbon monoxide cation

²Σ

C_∞v

410

SiO

Silicon monoxide

¹Σ

C_∞v

411

SiS

silicon monosulfide

¹Σ

C_∞v

412

TiO

Titanium monoxide

³Δ

C_∞v

413

CSe

Carbon monoselenide

¹Σ

C_∞v

414

GeO

Germanium monoxide

¹Σ

C_∞v

415

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

416

GeS

Germanium monosulfide

¹Σ

C_∞v

417

SiSe

Silicon Monoselenide

418

SiSe⁺

Silicon Monoselenide cation

419

GeSe

Germanium monoselenide

420

Nitric oxide

²Π

C_∞v

421

NO^-

nitric oxide anion

³Σ

C_∞v

422

NO⁺

nitric oxide cation

¹Σ

C_∞v

423

Mononitrogen monosulfide

²Π

C_∞v

424

NS^-

nitrogen sulfide anion

³Σ

C_∞v

425

Phosphorus monoxide

²Π

C_∞v

426

phosphorus sulfide

²Σ

C_∞v

427

Vanadium monoxide

⁴Σ^-

428

NSe

Nitrogen monoselenide

²Π

C_∞v

429

AsS

Arsenic monosulfide

²Π

C_∞v

430

PSe

Phosphorus monoselenide

²Π

C_∞v

431

AsSe

Arsenic monoselenide

²Π

C_∞v

432

O₂

Oxygen diatomic

³Σ_g

D_∞h

433

O₂

Oxygen diatomic

¹Δ_g

D_∞h

434

O₂^-

oxygen diatomic anion

²Π

D_∞h

435

O₂^--

dioxygen dianion

436

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

437

Sulfur monoxide

³Σ

C_∞v

438

Sulfur monoxide

¹Σ

C_∞v

439

SO⁺

sulfur monoxide cation

²Π

C_∞v

440

S₂

Sulfur diatomic

³Σ_g

D_∞h

441

SeO

Selenium monoxide

³Σ

C_∞v

442

SeO

Selenium monoxide

¹?

C_∞v

443

Se₂

Selenium diatomic

³Σ_g

D_∞h

444

LiOH

lithium hydroxide

¹Σ

C_∞v

445

BeOH

beryllium monohydroxide

²A^'

C_s

446

BeOH

beryllium monohydroxide

²Σ

C_∞v

447

HBO

Boron hydride oxide

¹Σ

C_∞v

448

HBS

hydrogen boron sulfide

¹Σ

C_∞v

449

COH

Hydroxymethylidyne

450

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

451

HCO

Formyl radical

²A^'

C_s

452

HCO^-

formyl anion

¹A^'

C_s

453

HCO⁺

Formyl cation

¹Σ

C_∞v

454

HNO

Nitrosyl hydride

¹A^'

C_s

455

HNO^-

Nitrosyl hydride anion

²A^"

C_s

456

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

457

NOH

Hydroxyimidogen

³A^"

C_s

458

NOH⁺

O-protonated nitric oxide

²A^'

C_s

459

HNS

Sulfur imide

¹A^'

C_s

460

HNS^-

Sulfur imide anion

²A

C_s

461

HO₂

Hydroperoxy radical

²A^"

C_s

462

HO₂⁺

Hydroperoxy cation

³A^"

C_s

463

HSO⁺

Sulfur Monoxide, S-protonated

464

SOH

Sulfur Hydroxide

465

SOH⁺

Sulfur Monoxide, protonated

466

HS₂

Thiosulfeno radical

²A^"

C_s

467

H₂CO

Formaldehyde

¹A₁

C_2v

468

H₂CO^-

formaldehyde anion

²A^'

C_s

469

H₂CO^-

formaldehyde anion

470

H₂CO⁺

formaldehyde cation

²B₂

C_2v

471

HOCH

hydroxycarbene

¹A^'

CS trans

472

HOCH

hydroxycarbene

¹A^'

CS cis

473

H₂CS

Thioformaldehyde

¹A₁

C_2v

474

H₂CS^-

thioformaldehyde anion

475

H₂CS^-

thioformaldehyde anion

476

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

477

H₂CSe

Selenoformaldehyde

478

H₂NO

nitroxide

²B₁

C_2v

479

H₂NO

nitroxide

²A^'

C_s

480

H₂O₂

Hydrogen peroxide

¹A

C₂

481

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

482

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

483

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

484

H₂OO

water oxide

485

HOSH

hydrogen thioperoxide

486

H₂S₂

Disulfane

¹A

C₂

487

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

488

H₂Se₂

hydrogen diselenide

489

CH₂OH

Hydroxymethyl radical

²A

C₁

490

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

491

CH₃O^-

methoxy anion

¹A₁

C_3v

492

CH₃O⁺

Methoxy cation

³A₁

C_3v

493

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

494

NH₂OH

hydroxylamine

¹A^'

C_s

495

NH₂OH⁺

Hydroxylamine cation

496

NH₃O

Ammonia Oxide

¹A₁

C_3v

497

H₂POH

Phosphinous acid

¹A₁^'

CS trans

498

H₂POH

Phosphinous acid

¹A₁^'

CS cis

499

H₃PO

Phosphine oxide

¹A₁

C_3v

500

NH₂SH

Thiohydroxylamine

501

CH₃OH

Methyl alcohol

¹A^'

C_s

502

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

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

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

511

LiF

lithium fluoride

¹Σ

C_∞v

512

LiCl

lithium chloride

¹Σ

C_∞v

513

NaF

sodium fluoride

¹Σ

C_∞v

514

NaF⁺

sodium fluoride cation

²Σ

C_∞v

515

NaCl

Sodium Chloride

¹Σ

C_∞v

516

LiBr

Lithium Bromide

¹Σ

C_∞v

517

LiF⁺

lithium fluoride cation

²Π

C_∞v

518

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

519

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

520

ZnF

Zinc monofluoride

²Σ

C_∞v

521

Boron monofluoride

¹Σ

C_∞v

522

BF^-

Boron monofluoride anion

²Π

C_∞v

523

BF⁺

Boron monofluoride cation

²Σ

C_∞v

524

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

525

AlCl

Aluminum monochloride

¹Σ

C_∞v

526

ScF

Scandium monofluoride

¹Σ

C_∞v

527

BBr

Boron monobromide

¹Σ

C_∞v

528

GaF

Gallium monofluoride

¹Σ

C_∞v

529

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

530

AlBr

Aluminum monobromide

531

GaCl

Gallium monochloride

¹Σ_G

C_∞v

532

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

533

GaBr

Gallium monobromide

534

Fluoromethylidyne

²Π

C_∞v

535

CF^-

carbon monofluoride anion

¹Σ

C_∞v

536

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

537

SiF

silicon monofluoride

²Π

C_∞v

538

SiF^-

silicon monofluoride anion

³Σ

C_∞v

539

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

540

SiCl

Clorosilylidyne

²Π

C_∞v

541

CBr

Carbon monobromide

²Π

C_∞v

542

GeF

Germanium monofluoride

²Π

C_∞v

543

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

544

GeCl

Germanium monochloride

²Π

C_∞v

545

GeCl⁺

Germanium monochloride cation

546

SiBr

Silicon monobromide

²Π

C_∞v

547

SiBr⁺

Silicon monobromide cation

548

nitrogen fluoride

¹Σ

C_∞v

549

NF^-

nitrogen monofluorine anion

²Π

C_∞v

550

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

551

NCl

nitrogen monochloride

³Σ

C_∞v

552

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

553

AsF

Arsenic monofluoride

³Σ

C_∞v

554

AsF

Arsenic monofluoride

¹Δ

C_∞v

555

NBr

nitrogen monobromide

³Σ^-

C_∞v

556

AsCl

Arsenic monochloride

³Σ

C_∞v

557

PBr

Phosphorus monobromide

558

Oxygen monofluoride

²Π

C_∞v

559

FO^-

flourine oxide anion

¹Σ

C_∞v

560

FO⁺

fluorine monoxide cation

³Σ

C_∞v

561

ClO

Monochlorine monoxide

²Π

C_∞v

562

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

563

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

564

Monosulfur monofluoride

²Π

C_∞v

565

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

566

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

567

SCl

sulfur monochloride

²Π

C_∞v

568

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

569

BrO

Bromine monoxide

²Π

C_∞v

570

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

571

BrO⁺

Bromine monoxide cation

572

SeF

Selenium monofluoride

²Π

C_∞v

573

SBr

Sulfur monobromide radical

574

SBr⁺

Sulfur monobromide cation

575

SeCl

Selenium monochloride

²Π

C_∞v

576

SeBr

Selenium monobromide

577

BrCl

Bromine monochloride

¹Σ

C_∞v

578

F₂

Fluorine diatomic

¹Σ_g

D_∞h

579

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

580

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

581

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

582

ClF⁺

clorine monofluoride cation

²Π

C_∞v

583

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

584

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

585

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

586

BrF

Bromine monofluoride

¹Σ

C_∞v

587

Br₂

Bromine diatomic

¹Σ_g

D_∞h

588

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

589

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

590

HCF

Fluoromethylene

¹A^'

C_s

591

HCF

Fluoromethylene

³A^"

C_s

592

HCCl

Chloromethylene

¹A^'

C_s

593

HCCl

Chloromethylene

³A^"

C_s

594

HSiF

fluorosilylene

595

HSiCl

Chlorosilylene

596

HSiBr

monobromosilylene

597

CHBr

bromomethylene

¹A^'

C_s

598

CHBr

bromomethylene

³A^"

C_s

599

HOF

Hypofluorous acid

¹A^'

C_s

600

HOCl

hypochlorous acid

¹A^'

C_s

601

HOCl⁺

hypochlorous acid cation

602

HOBr

Hypobromous acid

¹A^'

C_s

603

HOBr⁺

Hypobromous acid cation

²A^"

C_s

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

610

CH₂F

fluoromethyl radical

²A

C_s

611

CH₂F⁺

fluoromethyl cation

612

CH₂Cl⁺

chloromethyl cation

613

CH₂Cl

chloromethyl radical

²B₁

C_2v

614

NH₂Cl

chloramine

¹A^'

C_s

615

CH₃F⁺

methyl fluoride cation

616

CD₃F

methylfluoride-d3

¹A₁

C_3v

617

CH₃F

Methyl fluoride

¹A₁

C_3v

618

CD₃Cl

methyl chloride d3

¹A₁

C_3v

619

CH₃Cl

Methyl chloride

¹A₁

C_3v

620

CH₃Cl⁺

Methyl chloride cation

621

SiH₃F

monofluorosilane

¹A₁

C_3v

622

SiH₃Cl

chlorosilane

¹A₁

C₁

623

CH₃Br

methyl bromide

¹A₁

C_3v

624

GeH₃F

monofluorogermane

625

GeH₃Cl

monochlorogermane

626

NH₃Cl⁺

protonated monochloroammonia

627

CH₃ClH⁺

methyl chloride, protonated

628

NH₄Cl

Ammonium chloride

629

LiNe⁺

Lithium Neon cation

630

Ne₂

Neon diatomic

¹Σ_g

D_∞h

631

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

632

Ar₂

Argon diatomic

¹S_g

D_∞h

633

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

634

Li₃

Lithium trimer

²B₂

C_2v

635

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

636

C₃

carbon trimer

¹Σ_g

D_∞h

637

C₃

carbon trimer

¹A₁

C_2v

638

SiC₂

Silicon dicarbide

639

C₃H₄

cyclopropene

¹A₁

C_2v

640

CH₂CCH₂

allene

¹A₁

D_2d

641

CH₃CCH

propyne

¹A^'

C_3v

642

CH₂CHCH₃

Propene

¹A^'

C_s

643

C₃H₇

n-Propyl radical

²A^"

C₁

644

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

645

Si₃H₈

trisilane

646

LiCN

lithium cyanide

¹Σ

C*V LiCN

647

LiCN

lithium cyanide

¹A^'

C_s

648

LiCN

lithium cyanide

¹Σ

C*V LiNC

649

NaCN

Sodium Cyanide

¹Σ

C_∞v

650

NaCN

Sodium Cyanide

¹A

C_s

651

NaCN

Sodium Cyanide

¹Σ

C_∞v

652

ZnCN

Zinc monocyanide

²Σ

C_∞v

653

ZnNC

Zinc isocyanide

²Σ

C_∞v

654

AlCN

Aluminum monocyanide

655

AlNC

Aluminum isocyanide

656

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

657

CNN

Diazocarbene

658

NCN

Cyanoimidogen

³Σ_g

D_∞h

659

NCN

Cyanoimidogen

¹Σ_g

D_∞h

660

N₃

azide radical

²Π_g

D_∞h

661

N₃⁺

azide cation

³Σ_g

D_∞h

662

N₃⁺

azide cation

³Σ

C_∞v

663

HN₃

hydrogen azide

¹A^'

C_s

664

HN₃⁺

Hydrazoic acid cation

665

HNCNH

diiminomethane

¹A

C₂

666

HNNNH⁺

1,2-Triazadienium

667

NH₂NN⁺

hydrazoic acid, protonated

668

CH₃CN

Acetonitrile

¹A₁

C_3v

669

HCNCH₂⁺

2H-Azirine cation

670

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

671

NH₂CNH⁺

cyanamide, cn protonated

672

NH₃CN⁺

cyanamide, amine protonated

673

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

674

CH₃CH₂NH₂

Ethylamine

675

Li₂O

dilithium oxide

¹Σ_g

D_∞h

676

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

677

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

678

Li₂S

dilithium sulfide

¹A₁

C_2v

679

Na₂O

disodium monoxide

¹Σ_g

Linear

680

Na₂O

disodium monoxide

¹A₁

C_2v

681

Na₂S

Sodium sulfide

682

Na₂S

Sodium sulfide

683

LiO₂

Lithium dioxide

684

NaO₂

Sodium superoxide

685

CCO

Dicarbon monoxide

³Σ

C_∞v

686

CCO

Dicarbon monoxide

¹Π

C_∞v

687

NCO

isocyanato radical

²Π

C_∞v

688

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

689

N₂O

Nitrous oxide

¹Σ

C_∞v

690

N₂O^-

Nitrous oxide anion

²A^'

C_s

691

NNS

Nitrogen sulfide

¹Σ

C_∞v

692

CO₂

Carbon dioxide

¹Σ_g

D_∞h

693

CO₂^-

Carbon dioxide anion

²A₁

C_2v

694

OCS

Carbonyl sulfide

¹Σ

C_∞v

695

CS₂

Carbon disulfide

¹Σ_g

D_∞h

696

CS₂^-

Carbon disulfide anion

²A₁

C_2v

697

TiO₂

Titanium dioxide

¹A₁

C_2v

698

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

699

OCSe

Carbonyl selenide

¹Σ

C_∞v

700

SCSe

Carbon sulfide selenide

701

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

702

NO₂

Nitrogen dioxide

²A₁

C_2v

703

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

704

NSO

sulfinyl amidogen

705

SNO

Nitrogen oxide sulfide

706

O₃

Ozone

¹A₁

C_s

707

SO₂

Sulfur dioxide

¹A₁

C_2v

708

SSO

Disulfur monoxide

¹A^'

C_s

709

S₃

Sulfur trimer

¹A₁

C_2v

710

S₃

Sulfur trimer

711

S₃⁺

Sulfur trimer cation

²B₂

C_2v

712

SeO₂

Selenium dioxide

¹A₁

C_2v

713

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

714

HCCO

ketenyl radical

²Π

C_∞v

715

HCCO

ketenyl radical

²A^"

C_s

716

HCNO

fulminic acid

¹Σ

C_∞v

717

HCOO

formate neutral radical

²A^'

C_s

718

HOCO

Hydrocarboxyl radical

¹A^'

cis

719

HOCO

Hydrocarboxyl radical

¹A^'

trans

720

O₃H⁺

protonated ozone

¹A^'

C_s

721

O₃H⁺

protonated ozone

722

C₂H₂O

Oxirene

¹A₁

C_2v

723

CH₂CO

Ketene

¹A₁

C_2v

724

CH₂CS

Thioketene

725

Be(OH)₂

Beryllium hydroxide

726

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

727

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

728

H₂COO

Dioxymethyl radical

²A^'

C_s

729

H₂COO⁺

dioxymethyl cation

²A^'

C_s

730

HCOOH

Formic acid

¹A^'

C_s

731

HCOOH

Formic acid

732

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

733

BH₃CO

Borane carbonyl

¹A₁

C_3v

734

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

735

CH₂COH⁺

ketene, protonated

736

CHONH₂

formamide

¹A^'

Planar

737

CHONH₂

formamide

¹A

Non-Planar

738

CNOH₃

1,2-oxaziridine

¹A

C₁

739

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

740

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

741

NHCHSH

Methanimidothioic acid

742

C₂H₄O

Ethylene oxide

¹A₁

C_2v

743

C₂H₄O⁺

ethylene oxide cation

744

CH₃CHO

Acetaldehyde

¹A^'

C_s

745

CH₃CHO⁺

acetaldehyde cation

746

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

747

C₂H₄S

Thiirane

¹A₁

C_2v

748

CH₂CHSH

Ethenethiol

749

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

750

NH₂CHOH⁺

Formamide, O-protonated

751

CH₃SSH

Hydrogen methyl disulfide

752

HSCH₂SH

Methanedithiol

753

CH₃CH₂SH

ethanethiol

¹A^'

C_s

754

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

755

CH₃SCH₃⁺

dimethyl sulfide cation

756

CNF

iso cyanogen fluoride

¹Σ

C_∞v

757

BrCN

Cyanogen bromide

¹Σ

C_∞v

758

FBO

Boron monofluoride monoxide

759

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

760

BeBr₂

Beryllium bromide

761

FCO

Carbonyl fluoride

²A^'

C_s

762

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

763

ClCO

carbonyl monochloride

²A^'

C_s

764

BF₂

Boron difluoride radical

²A₁

C_2v

765

FNO

Nitrosyl fluoride

¹A^'

C_s

766

ClNO

Nitrosyl chloride

¹A^'

C_s

767

FNS

Thionitrosyl fluoride

¹A^'

C_s

768

FSN

Thiazyl fluoride

¹A^'

C_s

769

OPCl

Phosphorus oxychloride

770

BrNO

Nitrosyl bromide

¹A^'

C_s

771

CF₂

Difluoromethylene

¹A₁

D_∞h

772

CFCl

chlorofluoromethylene

¹A^'

C_s

773

SiF₂

Silicon difluoride

¹A₁

C_2v

774

SiF₂

Silicon difluoride

³B₁

C_2v

775

GeF₂

Germanium difluoride

¹A₁

C_2v

776

GeCl₂

Germanium dichloride

¹A₁

C_2v

777

FOO⁺

Fluorine dioxide cation

778

OClO

Chlorine dioxide

²B₁

D_∞h

779

OClO^-

Chlorine dioxide anion

¹A^'

C_s

780

ClSO

Sulfur chloride oxide

²A^"

C_s

781

BrOO

Bromine dioxide

782

PF₂

Phosphorus difluoride

783

PF₂⁺

Phosphorus difluoride cation

784

FClO

chlorosyl fluoride

¹A^'

C_s

785

ClOF

Chlorine hypofluorite

¹A^'

C_s

786

SF₂

sulfur difluoride

¹A₁

C_2v

787

SF₂^-

sulfur difluoride anion

²Π

D_∞h

788

SCl₂

Sulfur dichloride

¹A₁

C_2v

789

SeF₂

Selenium difluoride

790

SeCl₂

Selenium Dichloride

791

SBr₂

Sulfur dibromide

792

SeBr₂

Selenium dibromide

793

BrOBr

Bromine oxide

¹A₁

C_2v

794

Br₃^-

tribromide anion

795

SFCl

Sulfur chloride fluoride

796

HCCF

Fluoroacetylene

¹Σ

C_∞v

797

COHCl

Formyl chloride

¹A^'

C_s

798

COHBr

Formyl bromide

¹A^'

C_s

799

CHF₂

difluoromethyl radical

²A

C_s

800

CHF₂⁺

difluoromethyl cation

801

CHFCl

Chlorofluoromethyl radical

802

CHFCl⁺

Chlorofluoromethyl cation

803

CHCl₂⁺

dichloromethyl cation

804

NHF₂

difluoramine

805

NHCl₂

dichloroamine

806

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

807

SiH₂F₂

difluorosilane

808

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

809

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

810

CH₂Br₂

dibromomethane

¹A₁

C_2v

811

CH₃MgBr

Methyl Magnesium Bromide

812

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

813

CH₂FOH

fluoromethanol

814

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

815

C₄

Carbon tetramer

³Σ_g

D_∞h

816

C₄

Carbon tetramer

817

C₄H₄

Tetrahedrane

818

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

819

Li₃N

trilithium nitride

¹A^'

D_3h

820

C₂N₂

Cyanogen

¹Σ_g

D_∞h

821

As₄

Arsenic tetramer

¹A₁

T_d

822

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

823

H₂CNCN

cyanamide, methylene

824

HNCCNH

Ethenediimine

825

CH₅N₃

Guanidine

¹A

C₁

826

Na₂O₂

disodium dioxide

827

C₃O

Tricarbon monoxide

¹Σ

C_∞v

828

ONNO

NO dimer

¹A_g

trans C2H

829

ONNO

NO dimer

¹A₁

cis C2V

830

S₂N₂

Disulfur dinitride

¹A_G

D_2h

831

NO₃^-

nitrate anion

¹A₁^'

D_3h

832

SO₃

Sulfur trioxide

¹A₁^'

D_3h

833

SO₃^--

Sulfate dianion

834

S₄

Sulfur tetramer

835

S₄

Sulfur tetramer

836

S₄

Sulfur tetramer

837

HNO₃

Nitric acid

¹A^'

C_s

838

C₃H₂O

Propadienal

839

C₃H₂O

Propadienal

840

C₂H₂O₂

Ethanedial

¹A_g

C_2h

841

CH₃NO₂

Methane, nitro-

¹A^'

C_s

842

H₃AlO₃

Aluminum hydroxide

843

CH₂CHCHO

Acrolein

¹A^'

C_s

844

NH₂CONH₂

Urea

¹A₁

C_2v

845

CH₃COCH₂

Acetonyl radical

²A^"

C_s

846

Li₂F₂

Lithium fluoride dimer

847

BrONO

Bromine nitrite

¹A^'

CS trans

848

CF₂O

Carbonic difluoride

¹A₁

C_2v

849

CF₂O⁺

Carbonic difluoride cation

850

COFCl

Carbonic chloride fluoride

¹A^'

C_s

851

COBr₂

Carbonic dibromide

¹A₁

C_2v

852

BF₃

Borane, trifluoro-

¹A^'

D_3h

853

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

854

BF₃⁺

boron trifluoride cation

855

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

856

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

857

BCl₃⁺

Boron Trichloride cation

858

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

859

CF₂Cl

difluorochloromethyl radical

860

CFCl₂

dichlorofluoromethyl radical

861

ClO₂F

Chloryl fluoride

¹A^'

C_s

862

SSCl₂

Thiothionyl chloride

863

NF₃

Nitrogen trifluoride

¹A₁

C_3v

864

NCl₃

nitrogen trichloride

¹A₁

C_3v

865

SF₃

Sulfur trifluoride

²A^'

C_s

866

HClO₃

Chloric Acid

¹A

C₁

867

CHF₃

Methane, trifluoro-

¹A₁

C_3v

868

SiHF₃

trifluorosilane

869

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

870

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

871

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

872

AsF₃H⁺

Arsenic trifluoride, protonated

873

CHBrCHBr

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

874

CHBrCHBr

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

875

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

876

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

877

CH₂CHCH₂F

Allyl Fluoride

878

CH₃CHCHF

trans-1-Fluoro-1-propene

879

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

880

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

881

B₂O₃

diboron trioxide

882

B₂O₃

diboron trioxide

883

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

884

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

885

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

886

C₂H₂N₂O

Furazan

887

N₃P₃

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

888

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

889

C₃H₂O₃

vinylene carbonate

890

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

891

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

892

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

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	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na⁺	Sodium atom cation	na+
10	K	Potassium atom	k
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	KH	Potassium hydride	kh
17	KH⁺	Potassium hydrogen cation	kh+
18	CuH	Copper monohydride	cuh
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	CaH	Calcium monohydride	cah
28	CaH⁺	Calcium monohydride cation	cah+
29	ZnH	Zinc monohydride	znh
30	CaH₂	Calcium Hydride	cah2
31	ZnH₂	Zinc hydride	znh2
32	AlH	aluminum monohydride	alh
33	ScH⁺	Scandium monohydride cation	sch+
34	BH₂	boron dihydride	bh2
35	AlH₂	aluminum dihydride	alh2
36	AlH₂^-	aluminum dihydride anion	alh2-
37	AlH₂⁺	aluminum dihydride cation	alh2+
38	BH₃^-	boron trihydride anion	bh3-
39	AlH₄^-	Aluminum tetrahydride anion	alh4-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	SiH₂^-	silicon dihydride anion	sih2-
46	SiH₂⁺	silicon dihydride cation	sih2+
47	GeH₂	germylene	geh2
48	SiH₃^-	Silyl anion	sih3-
49	CH₄^-	Methane anion	ch4-
50	CH₄⁺	Methane cation	ch4+
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	NH	Imidogen	nh
54	PH^-	phosphorus monohydride anion	ph-
55	PH⁺	phosphorus monohydride cation	ph+
56	SbH	Antimony monohydride	sbh
57	ND₂	Amidogen-d2	nd2
58	PH₂	Phosphino radical	ph2
59	PH₂^-	Phosphino anion	ph2-
60	PH₂⁺	Phosphino cation	ph2+
61	ND₃	Ammonia-d3	nd3
62	AsH₃	Arsine	ash3
63	SbH₃	Stibine	sbh3
64	Cr	Chromium atom	cr
65	Te	Tellurium atom	te
66	Te⁺	Tellurium atom cation	te+
67	DO	Hydroxyl-d	od
68	DS	Mercapto-d	ds
69	TeH	Telluryl radical	teh
70	D₂O	Deuterium oxide	d2o
71	D₂S	Hydrogen sulfide-d2	d2s
72	H₂Te	Hydrogen Telluride	h2te
73	Mn	Manganese atom	mn
74	I	Iodine atom	iodine
75	I^-	Iodine atom anion	iodine-
76	I⁺	Iodine atom cation	iodine+
77	DCl	Hydrochloric acid-d	dcl
78	HI	Hydrogen iodide	hi
79	HI⁺	Hydrogen iodide cation	hi+
80	H₂F⁺	dihydrogen fluoride cation	h2f+
81	H₂I⁺	Iodonium	h2i+
82	Fe	Iron atom	fe
83	Xe	Xenon atom	xe
84	XeH⁺	Xenon, protonated	xeh+
85	Co	Cobalt atom	cobalt
86	Ni	Nickel atom	ni
87	NaLi^-	lithium sodium anion	lina-
88	NaLi⁺	lithium sodium cation	lina+
89	LiK	Lithium Potassium	lik
90	NaK	Sodium Potassium	nak
91	NaK⁺	Sodium Potassium diatomic cation	nak+
92	K₂	Potassium diatomic	k2
93	Cu₂	Copper diatomic	cu2
94	Mg₂^-	magnesium diatomic anion	mg2-
95	Mg₂⁺	magnesium diatomic cation	mg2+
96	Ca₂	Calcium diatomic	ca2
97	Al₂	Aluminum diatomic	al2
98	Al₂^-	aluminum diatomic anion	al2-
99	Al₂⁺	aluminum diatomic cation	al2+
100	Ga₂H₆	digallane	ga2h6
101	CaC	Calcium monocarbide	cac
102	BC^-	boron monocarbide anion	bc-
103	BC⁺	boron monocarbide cation	bc+
104	SiC^-	silicon monocarbide anion	sic-
105	SiC⁺	silicon monocarbide cation	sic+
106	Si₂	Silicon diatomic	si2
107	Si₂^-	silcon diatomic anion	si2-
108	Si₂⁺	silcon diatomic cation	si2+
109	C₂H⁺	Ethynyl cation	c2h+
110	ZnCH₂	Zinc methylene	znch2
111	CCH₂	vinylidene	vinylidene
112	CuCH₃	monomethyl copper	cuch3
113	ZnCH₃	Zinc monomethyl	znch3
114	C₂H₄^-	Ethylene anion	c2h4-
115	CH₃CH	methylmethylene	ch3ch
116	CH₂SiH₂	silaethylene	ch2sih2
117	C₂H₅⁺	Ethyl cation	c2h5+
118	CH₃SiH₃	methyl silane	ch3sih3
119	C₂H₇⁺	Ethane, protonated	c2h7+
120	BeN^-	Beryllium mononitride anion	ben-
121	AlN^-	aluminum mononitride anion	aln-
122	AlN⁺	aluminum mononitride cation	aln+
123	AlN	Aluminum nitride	aln
124	CP	Carbon monophosphide	cp
125	CP^-	carbon monophosphide anion	cp-
126	CP⁺	carbon monophosphide cation	cp+
127	SiN	Silicon nitride	sin
128	SiN^-	silicon mononitride anion	sin-
129	SiN⁺	silicon mononitride cation	sin+
130	SiP⁺	Silicon monophosphide cation	sip+
131	TiN	Titanium mononitride	tin
132	PN^-	phosphorus nitride anion	pn-
133	PN⁺	phosphorus nitride cation	pn+
134	P₂^-	phosphorus diatomic anion	p2-
135	P₂⁺	phosphorus diatomic cation	p2+
136	SbN	Antimony nitride	sbn
137	As₂	Arsenic diatomic	as2
138	HNB	hydrogen nitrogen boron	hnb
139	HNC	hydrogen isocyanide	hnc
140	HCN^-	Hydrogen cyanide anion	hcn-
141	HCP	Phosphaethyne	hcp
142	NNH	Dinitrogen monohydride	nnh
143	HPO	Hydrogen phosphorus oxide	hpo
144	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
145	H₂CN⁺	hydrocyanonium cation	h2cn+
146	HCNH⁺	N-protonated HCN	hcnh+
147	N₂H₂	(E)-diazene	n2h2
148	P₂H₄	Diphosphine	p2h4
149	CH₃PH₂	Methyl phosphine	ch3ph2
150	CH₃NH₃	methyl ammonium radical	ch3nh3
151	CH₃NH₃⁺	protonated methylamine	ch3nh3+
152	LiO^-	lithium oxide anion	lio-
153	LiO⁺	lithium oxide cation	lio+
154	NaO^-	sodium oxide anion	nao-
155	NaO⁺	sodium oxide cation	nao+
156	KO	Potassium monoxide	ko
157	KO⁺	Potassium monoxide cation	ko+
158	CuO	Copper Monoxide	cuo
159	BeO^-	Beryllium monoxide anion	beo-
160	BeS	beryllium sulfide	bes
161	MgO	magnesium oxide	mgo
162	MgO^-	magnesium oxide anion	mgo-
163	MgO⁺	magnesium oxide cation	mgo+
164	CaO	Calcium monoxide	cao
165	MgS	magnesium sulfide	mgs
166	MgS^-	magnesium sulfide anion	mgs-
167	MgS⁺	magnesium sulfide cation	mgs+
168	CaS	Calcium sulfide	cas
169	ZnO	zinc monoxide	zno
170	BeS^-	Beryllium monosulfide anion	bes-
171	BeS⁺	Beryllium monosulfide cation	bes+
172	AlO	Aluminum monoxide	alo
173	AlO^-	Aluminum monoxide anion	alo-
174	AlO⁺	aluminum monoxide cation	alo+
175	BS	boron sulfide	bs
176	BS^-	boron monosulfide anion	bs-
177	BS⁺	boron monosulfide cation	bs+
178	AlS	Aluminum sulfide	als
179	AlS^-	aluminum monosulfide anion	als-
180	AlS⁺	aluminum monosulfide cation	als+
181	CS	carbon monosulfide	cs
182	CS^-	carbon monosulfide anion	cs-
183	CS⁺	carbon monosulfide cation	cs+
184	SiO^-	silicon monoxide anion	sio-
185	SiO⁺	silicon monoxide cation	sio+
186	SiS^-	silicon monosulfide anion	sis-
187	SiS⁺	silicon monosulfide cation	sis+
188	CSe^-	Carbon monoselenide anion	cse-
189	CSe⁺	Carbon monoselenide cation	cse+
190	NS⁺	nitrogen sulfide cation	ns+
191	PO^-	phosphorus monoxide anion	po-
192	PO⁺	phosphorus monoxide cation	po+
193	PS^-	phosphorus monosulfide anion	ps-
194	PS⁺	phosphorus monosulfide cation	ps+
195	AsO	Arsenic monoxide	aso
196	SO^-	sulfur monoxide anion	so-
197	S₂^-	sulfur diatomic anion	s2-
198	S₂⁺	sulfur diatomic cation	s2+
199	SeO^-	selenium monoxide anion	seo-
200	SeO⁺	selenium monoxide cation	seo+
201	SeS	Selenium monosulfide	ses
202	SeS^-	selenium monosulfide anion	ses-
203	SeS⁺	selenium monosulfide cation	ses+
204	TeO	Tellurium monoxide	teo
205	Se₂^-	selenium diatomic anion	se2-
206	Se₂⁺	selenium diatomic cation	se2+
207	Te₂	Tellurium diatomic	te2
208	NaOH	sodium hydroxide	naoh
209	KOH	Potassium hydroxide	koh
210	MgOH	magnesium hydroxide	mgoh
211	CaOH	Calcium monohydroxide	caoh
212	HCS	Thioformyl radical	hcs
213	HCS^-	Thioformyl anion	hcs-
214	HCS⁺	Thioformyl cation	hcs+
215	HO₂^-	Hydroperoxy anion	ho2-
216	CH₃O	Methoxy radical	ch3o
217	CH₃S	thiomethoxy	ch3s
218	NH₃S	sulfidoazane	nh3s
219	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
220	CH₃OH^-	Methyl alcohol anion	ch3oh-
221	CH₃SeH	Methane selenol	ch3seh
222	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
223	H₂ONH₃	Water Ammonia Dimer	h2onh3
224	LiCl^-	lithium chloride anion	licl-
225	LiCl⁺	lithium chloride cation	licl+
226	NaF^-	sodium fluoride anion	naf-
227	KF	Potassium Fluoride	kf
228	NaCl^-	sodium chloride anion	nacl-
229	NaCl⁺	sodium chloride cation	nacl+
230	KCl	Potassium Chloride	kcl
231	CuF	Copper monofluoride	cuf
232	LiBr^-	lithium bromide anion	libr-
233	LiBr⁺	lithium bromide cation	libr+
234	CuCl	Copper monochloride	cucl
235	NaBr	Sodium Bromide	nabr
236	NaBr^-	sodium bromide anion	nabr-
237	NaBr⁺	sodium bromide cation	nabr+
238	KBr	Potassium Bromide	kbr
239	LiI	Lithium Iodide	lii
240	NaI	Sodium Iodide	nai
241	KI	Potassium Iodide	ki
242	LiF^-	lithium fluoride anion	lif-
243	BeF	Beryllium monofluoride	bef
244	BeF⁺	Beryllium monofluoride cation	bef+
245	BeCl	beryllium monochloride	becl
246	MgF	Magnesium monofluoride	mgf
247	MgF^-	magnesium fluoride anion	mgf-
248	CaF	Calcium monofluoride	caf
249	MgCl	magnesium monochloride	mgcl
250	MgCl^-	magnesium monochloride anion	mgcl-
251	MgCl⁺	magnesium monochloride cation	mgcl+
252	CaCl	calcium monochloride	cacl
253	TiCl	Titanium Monochloride	ticl
254	ZnF^-	Zinc monofluoride anion	znf-
255	ZnF⁺	Zinc monofluoride cation	znf+
256	ZnCl	Zinc monochloride	zncl
257	CaBr	Calcium monobromide	cabr
258	BeCl^-	beryllium monochloride anion	becl-
259	BeCl⁺	beryllium monochloride cation	becl+
260	AlF^-	Aluminum monofluoride anion	alf-
261	AlF⁺	Aluminum monofluoride cation	alf+
262	BCl	boron monochloride	bcl
263	BCl^-	boron monochloride anion	bcl-
264	BCl⁺	boron monochloride cation	bcl+
265	AlCl^-	aluminum monochloride anion	alcl-
266	AlCl⁺	aluminum monochloride cation	alcl+
267	AlI	Aluminum monoiodide	ali
268	CF^-	carbon monofluoride anion	cf-
269	CCl	carbon monochloride	ccl
270	CCl^-	carbon monochloride anion	ccl-
271	CCl⁺	carbon monochloride cation	ccl+
272	SiCl^-	silicon monochloride anion	sicl-
273	SiCl⁺	silicon monochloride cation	sicl+
274	NF	nitrogen fluoride	nf
275	NCl^-	nitrogen monochloride anion	ncl-
276	PF	phosphorus monofluoride	pf
277	PF^-	phosphorus monofluoride anion	pf-
278	PF⁺	phosphorus monofluoride cation	pf+
279	PCl	phosphorus chloride	pcl
280	PCl^-	phosphorus monochloride anion	pcl-
281	PCl⁺	phosphorus monochloride cation	pcl+
282	SbF	Antimony monofluoride	sbf
283	SbCl	Antimony monochloride	sbcl
284	ClO^-	chlorine monoxide anion	clo-
285	SF^-	sulfur monofluoride anion	sf-
286	SCl^-	sulfur monochloride anion	scl-
287	IO	Iodine monoxide	io
288	ClF^-	clorine monofluoride anion	clf-
289	BrF^-	bromine fluoride anion	brf-
290	BrF⁺	bromine fluoride cation	brf+
291	BrCl^-	bromine chloride anion	brcl-
292	BrCl⁺	bromine chloride cation	brcl+
293	IF	Iodine monofluoride	if
294	ICl	Iodine monochloride	icl
295	IBr	Iodine monobromide	ibr
296	I₂	Iodine diatomic	i2
297	I₂⁺	Iodine diatomic cation	i2+
298	DOCl	Hypochlorous acid-d	docl
299	HOI	Hypoiodous acid	hoi
300	FHF	Hydrogen difluoride	fhf
301	NH₂F	monofluoroamine	nh2f
302	H₂F₂	Hydrogen fluoride dimer	h2f2
303	SiH₃Br	bromosilane	sih3br
304	CH₃I	methyl iodide	ch3i
305	SiH₃I	Silyl Iodide	sih3i
306	C₃⁺	carbon trimer cation	c3+
307	C₃H₃	cyclopropenyl radical	cpr
308	C₃H₃	Propargyl radical	propargyl
309	C₃H₃^-	Propargyl anion	c3h3-
310	C₃H₃⁺	cyclopropenyl cation	cpr+
311	C₃H₃⁺	Propargyl cation	c3h3+
312	C₃H₅	Allyl radical	allyl
313	C₃H₅⁺	Allyl cation	allyl+
314	CH₃CHCH	1-propenyl radical	ch3chch
315	Zn(CH₃)₂	dimethyl zinc	dmz
316	C₃H₆	Cyclopropane	c3h6
317	C₃H₇⁺	cyclopropane, protonated	c3h7+
318	CH₃CHCH₃	Isopropyl radical	isopropyl
319	C₃H₈	Propane	propane
320	SiH₂(CH₃)₂	dimethylsilane	dms
321	KCN	Potassium cyanide	kcn
322	CuCN	Copper cyanide	cucn
323	N₃^-	azide anion	n3-
324	HCCN	cyanomethylene	hccn
325	HCNN	diazomethyl radical	hcnn
326	CH₂N₂	diazirine	ch2n2
327	CH₂NN	diazomethane	ch2nn
328	NH₂CN	cyanamide	cyanamide
329	CH₃CN^-	acetonitrile anion	ch3cn-
330	CH₃CN⁺	Acetonitrile cation	ch3cn+
331	CH₃NC	methyl isocyanide	ch3nc
332	CHNCH₂	2H-Azirine	c157164
333	CHNHCH	1H-Azirine	chnhch
334	H₂CCNH	Ethenimine	ch2cnh
335	H₂CNCH	methyleneaminomethylene	ch2nch
336	HCCNH₂	Ethynamine	hccnh2
337	NCNH₃⁺	Cyanamide, protonated	ncnh3+
338	CH₂CHNH	vinylazine	ch2chnh
339	CH₃CHN	methylmethaniminyl radical	ch3chn
340	NHCHNH₂	aminomethanimine	cn2h4
341	C₂H₅N	Aziridine	c2h5n
342	CH₂CHNH₂	aminoethene	aminoethene
343	CH₂NCH₃	N-methylmethanimine	nmm
344	CH₃CHNH	ethanimine	ethanimine
345	NH₂BHNH₂	diaminoborane	nh2bhnh2
346	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
347	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
348	CH₃NHCH₃	Dimethylamine	ch3nhch3
349	CH₃PHCH₃	dimethylphosphine	ch3phch3
350	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
351	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
352	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
353	CNO^-	fulminate	cno-
354	NCO^-	cyanate	nco-
355	SCN	thiocyanato radical	scn
356	SCN^-	thiocyanide anion	scn-
357	BO₂	Boron dioxide	bo2
358	BO₂⁺	Boron dioxide cation	bo2+
359	N₂O⁺	Nitrous oxide cation	n2o+
360	PPO	Phosphorus oxide phosphide	ppo
361	CO₂⁺	Carbon dioxide cation	co2+
362	OCS⁺	Carbonyl sulfide cation	cos+
363	SiO₂	silicon dioxide	sio2
364	CS₂⁺	Carbon disulfide cation	cs2+
365	SiS₂	Silicon disulfide	sis2
366	CSe₂	Carbon diselenide	cse2
367	SCTe	Carbon sulfide Telluride	scte
368	NO₂^-	Nitrogen dioxide anion	no2-
369	PO₂	Phosphorus dioxide	po2
370	PO₂^-	Phosphorus dioxide anion	po2-
371	PO₂⁺	Phosphorus dioxide cation	po2+
372	AsO₂	Aresenic dioxide	aso2
373	O₃^-	Ozone anion	o3-
374	O₃⁺	Ozone cation	o3+
375	SO₂^-	Sulfur dioxide anion	so2-
376	SO₂⁺	Sulfur dioxide cation	so2+
377	S₃^-	Sulfur trimer anion	s3-
378	TeO₂	Tellurium Dioxide	teo2
379	CS₂H⁺	Carbon disulfide, protonated	cs2h+
380	HNCO	Isocyanic acid	hnco
381	HOCN	cyanic acid	hocn
382	HNCS	Isothiocyanic acid	hncs
383	HSCN	thiocyanic acid	hscn
384	HCO₂^-	formate anion	hco2-
385	HNNO	nitrosoazane	hnno
386	HNNO⁺	Nitrous oxide, N-protonated	hnno+
387	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
388	HOCO⁺	Hydrocarboxyl cation	hoco+
389	HNO₂	Nitrous acid	hno2
390	HNO₂⁺	nitrous acid cation	hno2+
391	SO₂H⁺	protonated sulfur dioxide	so2h+
392	CH₂CO⁺	Ketene cation	ch2co+
393	HCCOH	ethynol	hccoh
394	NH₂NO	Nitrosamide	nh2no
395	CH₂O₂	Dioxirane	diox
396	H₂O₃	Hydrogen trioxide	h2o3
397	HSSSH	trisulfane	hsssh
398	NaOCH₃	Sodium methoxide	naoch3
399	CH₂CHO	Vinyloxy radical	ch2cho
400	CH₃CO	Acetyl radical	ch3co
401	CH₃CO^-	Acetyl anion	ch3co-
402	CH₃CO⁺	acetyl cation	ch3co+
403	CH₂NOH	formaldoxime	ch2noh
404	CH₃NO	nitrosomethane	ch3no
405	CHSNH₂	thioformamide	chsnh2
406	CH₂OOH	CH2OOH radical	ch2ooh
407	CH₃OO	methylperoxy radical	ch3oo
408	CH₃OO^-	methylperoxy anion	ch3oo-
409	CH₃OO⁺	methylperoxy cation	ch3oo+
410	CH₂CHOH	ethenol	ch2choh
411	CH₃CHS	Thioacetaldehyde	ch3chs
412	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
413	CH₂(OH)₂	methanediol	ch2o2h2
414	CH₃OOH	Methyl peroxide	ch3ooh
415	H₂OH₂CO	water formaldehyde dimer	h2oh2co
416	C₂H₄OH⁺	ethylene oxide, protonated	c2h4oh+
417	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
418	CH₃CH₂O	Ethoxy radical	ethoxy
419	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
420	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
421	CH₃OCH₂	methoxymethyl radical	ch3och2
422	NH₂CH₂OH	aminomethanol	nh2ch2oh
423	CH₃CH₂OH	Ethanol	etoh
424	CH₃OCH₃	Dimethyl ether	meome
425	CH₃SeCH₃	dimethylselenide	dmse
426	CH₃OHH₂O	methanol water dimer	ch3ohh2o
427	H₂OCH₃OH	water methanol dimer	h2och3oh
428	CuF₂	Copper difluoride	cuf2
429	ZnF₂	Zinc difluoride	znf2
430	FCN	Cyanogen fluoride	fcn
431	ClCN	chlorocyanogen	clcn
432	ICN	Cyanogen iodide	icn
433	BeF₂	Beryllium fluoride	bef2
434	BeCl₂	Beryllium chloride	becl2
435	MgCl₂	Magnesium dichloride	mgcl2
436	CaCl₂	Calcium Chloride	cacl2
437	ZnCl₂	Zinc dichloride	zncl2
438	CaBr₂	Calcium dibromide	cabr2
439	CaF₂	Calcium difluoride	caf2
440	INO	Nitrosyl iodide	ino
441	CF₂^-	Difluoromethylene anion	cf2-
442	CF₂⁺	Difluoromethylene cation	cf2+
443	SiF₂⁺	Silicon difluoride cation	sif2+
444	CCl₂	dichloromethylene	ccl2
445	CCl₂^-	dichloromethylene anion	ccl2-
446	CCl₂⁺	dichloromethylene cation	ccl2+
447	SiCl₂	Dichlorosilylene	sicl2
448	CBr₂	dibromomethylene	cbr2
449	FOO	Dioxygen monofluoride radical	foo
450	ClOO	chloroperoxy radical	cloo
451	ClOO⁺	chloroperoxy cation	cloo+
452	OClO⁺	Chlorine dioxide cation	oclo+
453	ClS₂	Sulfur chloride	cls2
454	OBrO	Bromine dioxide radical	obro
455	NF₂	Difluoroamino radical	nf2
456	NF₂⁺	Difluoroamino cation	nf2+
457	F₂O	Difluorine monoxide	f2o
458	SF₂⁺	sulfur difluoride cation	sf2+
459	Cl₂O	Dichlorine monoxide	cl2o
460	BrOCl	Bromine hypochlorite	brocl
461	F₃^-	trifluoride anion	f3-
462	Cl₃^-	trichloride anion	cl3-
463	I₃^-	triiodide	i3-
464	HCCF⁺	fluoroacetylene cation	hccf+
465	HCCCl	Chloroacetylene	hcccl
466	HCCBr	bromoacetylene	hccbr
467	HFCO	formyl fluoride	hfco
468	HFCO⁺	formyl fluoride cation	hfco+
469	BHF₂	Difluoroborane	bhf2
470	BHCl₂	Borane, dichloro-	bhcl2
471	CHCl₂	dichloromethyl radical	chcl2
472	CHBr₂	dibromomethyl radical	chbr2
473	HOClO	Chlorous acid	hoclo
474	CH₂FCl	fluorochloromethane	ch2fcl
475	CH₂BrF	Methane, bromofluoro-	ch2fbr
476	CH₂FI	fluoroiodomethane	ch2fi
477	CH₂ClI	chloroiodomethane	ch2cli
478	CH₂BrI	bromoiodomethane	ch2bri
479	CH₂I₂	Diiodomethane	ch2i2
480	SiH₂Cl₂	dichlorosilane	sih2cl2
481	CH₂CHF⁺	fluoroethene cation	ch2chf+
482	C₂H₃Cl	Ethene, chloro-	ch2chcl
483	C₂H₃Br	vinyl bromide	c2h3br
484	C₂H₃I	Vinyl iodide	c2h3i
485	CH₃OCl	methyl hypochlorite	ch3ocl
486	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
487	CHClCH₃	1-chloroethyl radical	chclch3
488	C₂H₅F	fluoroethane	c2h5f
489	CH₃CH₂Cl	Ethyl chloride	c2h5cl
490	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
491	C₂H₅Br	Ethyl bromide	etbr
492	C₂H₅I	Ethyl iodide	c2h5i
493	XeF₂	Xenon difluoride	xef2
494	B₄H₁₀	Tetraborane(10)	b4h10
495	C₄⁺	Carbon tetramer cation	c4+
496	C₄H₂	Diacetylene	c4h2
497	C₄H₂⁺	diacetlyene cation	c4h2+
498	C₂H₃CCH	1-Buten-3-yne	c2h3cch
499	C₄H₄	cyclobutadiene	cbd
500	H₂CCCCH₂	Butatriene	h2cccch2

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

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH

aluminum monohydride

alh

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂

germylene

geh2

SiH₃^-

Silyl anion

sih3-

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

ND₃

Ammonia-d3

nd3

AsH₃

Arsine

ash3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

Ca₂

Calcium diatomic

ca2

Al₂

Aluminum diatomic

al2

Al₂^-

aluminum diatomic anion

al2-

Al₂⁺

aluminum diatomic cation

al2+

100

Ga₂H₆

digallane

ga2h6

101

CaC

Calcium monocarbide

cac

102

BC^-

boron monocarbide anion

bc-

103

BC⁺

boron monocarbide cation

bc+

104

SiC^-

silicon monocarbide anion

sic-

105

SiC⁺

silicon monocarbide cation

sic+

106

Si₂

Silicon diatomic

si2

107

Si₂^-

silcon diatomic anion

si2-

108

Si₂⁺

silcon diatomic cation

si2+

109

C₂H⁺

Ethynyl cation

c2h+

110

ZnCH₂

Zinc methylene

znch2

111

CCH₂

vinylidene

112

CuCH₃

monomethyl copper

cuch3

113

ZnCH₃

Zinc monomethyl

znch3

114

C₂H₄^-

Ethylene anion

c2h4-

115

CH₃CH

methylmethylene

ch3ch

116

CH₂SiH₂

silaethylene

ch2sih2

117

C₂H₅⁺

Ethyl cation

c2h5+

118

CH₃SiH₃

methyl silane

ch3sih3

119

C₂H₇⁺

Ethane, protonated

c2h7+

120

BeN^-

Beryllium mononitride anion

ben-

121

AlN^-

aluminum mononitride anion

aln-

122

AlN⁺

aluminum mononitride cation

aln+

123

AlN

Aluminum nitride

aln

124

Carbon monophosphide

125

CP^-

carbon monophosphide anion

cp-

126

CP⁺

carbon monophosphide cation

cp+

127

SiN

Silicon nitride

sin

128

SiN^-

silicon mononitride anion

sin-

129

SiN⁺

silicon mononitride cation

sin+

130

SiP⁺

Silicon monophosphide cation

sip+

131

TiN

Titanium mononitride

tin

132

PN^-

phosphorus nitride anion

pn-

133

PN⁺

phosphorus nitride cation

pn+

134

P₂^-

phosphorus diatomic anion

p2-

135

P₂⁺

phosphorus diatomic cation

p2+

136

SbN

Antimony nitride

sbn

137

As₂

Arsenic diatomic

as2

138

HNB

hydrogen nitrogen boron

hnb

139

HNC

hydrogen isocyanide

hnc

140

HCN^-

Hydrogen cyanide anion

hcn-

141

HCP

Phosphaethyne

hcp

142

NNH

Dinitrogen monohydride

nnh

143

HPO

Hydrogen phosphorus oxide

hpo

144

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

145

H₂CN⁺

hydrocyanonium cation

h2cn+

146

HCNH⁺

N-protonated HCN

hcnh+

147

N₂H₂

(E)-diazene

n2h2

148

P₂H₄

Diphosphine

p2h4

149

CH₃PH₂

Methyl phosphine

ch3ph2

150

CH₃NH₃

methyl ammonium radical

ch3nh3

151

CH₃NH₃⁺

protonated methylamine

ch3nh3+

152

LiO^-

lithium oxide anion

lio-

153

LiO⁺

lithium oxide cation

lio+

154

NaO^-

sodium oxide anion

nao-

155

NaO⁺

sodium oxide cation

nao+

156

Potassium monoxide

157

KO⁺

Potassium monoxide cation

ko+

158

CuO

Copper Monoxide

cuo

159

BeO^-

Beryllium monoxide anion

beo-

160

BeS

beryllium sulfide

bes

161

MgO

magnesium oxide

mgo

162

MgO^-

magnesium oxide anion

mgo-

163

MgO⁺

magnesium oxide cation

mgo+

164

CaO

Calcium monoxide

cao

165

MgS

magnesium sulfide

mgs

166

MgS^-

magnesium sulfide anion

mgs-

167

MgS⁺

magnesium sulfide cation

mgs+

168

CaS

Calcium sulfide

cas

169

ZnO

zinc monoxide

zno

170

BeS^-

Beryllium monosulfide anion

bes-

171

BeS⁺

Beryllium monosulfide cation

bes+

172

AlO

Aluminum monoxide

alo

173

AlO^-

Aluminum monoxide anion

alo-

174

AlO⁺

aluminum monoxide cation

alo+

175

boron sulfide

176

BS^-

boron monosulfide anion

bs-

177

BS⁺

boron monosulfide cation

bs+

178

AlS

Aluminum sulfide

als

179

AlS^-

aluminum monosulfide anion

als-

180

AlS⁺

aluminum monosulfide cation

als+

181

carbon monosulfide

182

CS^-

carbon monosulfide anion

cs-

183

CS⁺

carbon monosulfide cation

cs+

184

SiO^-

silicon monoxide anion

sio-

185

SiO⁺

silicon monoxide cation

sio+

186

SiS^-

silicon monosulfide anion

sis-

187

SiS⁺

silicon monosulfide cation

sis+

188

CSe^-

Carbon monoselenide anion

cse-

189

CSe⁺

Carbon monoselenide cation

cse+

190

NS⁺

nitrogen sulfide cation

ns+

191

PO^-

phosphorus monoxide anion

po-

192

PO⁺

phosphorus monoxide cation

po+

193

PS^-

phosphorus monosulfide anion

ps-

194

PS⁺

phosphorus monosulfide cation

ps+

195

AsO

Arsenic monoxide

aso

196

SO^-

sulfur monoxide anion

so-

197

S₂^-

sulfur diatomic anion

s2-

198

S₂⁺

sulfur diatomic cation

s2+

199

SeO^-

selenium monoxide anion

seo-

200

SeO⁺

selenium monoxide cation

seo+

201

SeS

Selenium monosulfide

ses

202

SeS^-

selenium monosulfide anion

ses-

203

SeS⁺

selenium monosulfide cation

ses+

204

TeO

Tellurium monoxide

teo

205

Se₂^-

selenium diatomic anion

se2-

206

Se₂⁺

selenium diatomic cation

se2+

207

Te₂

Tellurium diatomic

te2

208

NaOH

sodium hydroxide

naoh

209

KOH

Potassium hydroxide

koh

210

MgOH

magnesium hydroxide

mgoh

211

CaOH

Calcium monohydroxide

caoh

212

HCS

Thioformyl radical

hcs

213

HCS^-

Thioformyl anion

hcs-

214

HCS⁺

Thioformyl cation

hcs+

215

HO₂^-

Hydroperoxy anion

ho2-

216

CH₃O

Methoxy radical

ch3o

217

CH₃S

thiomethoxy

ch3s

218

NH₃S

sulfidoazane

nh3s

219

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

220

CH₃OH^-

Methyl alcohol anion

ch3oh-

221

CH₃SeH

Methane selenol

ch3seh

222

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

223

H₂ONH₃

Water Ammonia Dimer

h2onh3

224

LiCl^-

lithium chloride anion

licl-

225

LiCl⁺

lithium chloride cation

licl+

226

NaF^-

sodium fluoride anion

naf-

227

Potassium Fluoride

228

NaCl^-

sodium chloride anion

nacl-

229

NaCl⁺

sodium chloride cation

nacl+

230

KCl

Potassium Chloride

kcl

231

CuF

Copper monofluoride

cuf

232

LiBr^-

lithium bromide anion

libr-

233

LiBr⁺

lithium bromide cation

libr+

234

CuCl

Copper monochloride

cucl

235

NaBr

Sodium Bromide

nabr

236

NaBr^-

sodium bromide anion

nabr-

237

NaBr⁺

sodium bromide cation

nabr+

238

KBr

Potassium Bromide

kbr

239

LiI

Lithium Iodide

lii

240

NaI

Sodium Iodide

nai

241

Potassium Iodide

242

LiF^-

lithium fluoride anion

lif-

243

BeF

Beryllium monofluoride

bef

244

BeF⁺

Beryllium monofluoride cation

bef+

245

BeCl

beryllium monochloride

becl

246

MgF

Magnesium monofluoride

mgf

247

MgF^-

magnesium fluoride anion

mgf-

248

CaF

Calcium monofluoride

caf

249

MgCl

magnesium monochloride

mgcl

250

MgCl^-

magnesium monochloride anion

mgcl-

251

MgCl⁺

magnesium monochloride cation

mgcl+

252

CaCl

calcium monochloride

cacl

253

TiCl

Titanium Monochloride

ticl

254

ZnF^-

Zinc monofluoride anion

znf-

255

ZnF⁺

Zinc monofluoride cation

znf+

256

ZnCl

Zinc monochloride

zncl

257

CaBr

Calcium monobromide

cabr

258

BeCl^-

beryllium monochloride anion

becl-

259

BeCl⁺

beryllium monochloride cation

becl+

260

AlF^-

Aluminum monofluoride anion

alf-

261

AlF⁺

Aluminum monofluoride cation

alf+

262

BCl

boron monochloride

bcl

263

BCl^-

boron monochloride anion

bcl-

264

BCl⁺

boron monochloride cation

bcl+

265

AlCl^-

aluminum monochloride anion

alcl-

266

AlCl⁺

aluminum monochloride cation

alcl+

267

AlI

Aluminum monoiodide

ali

268

CF^-

carbon monofluoride anion

cf-

269

CCl

carbon monochloride

ccl

270

CCl^-

carbon monochloride anion

ccl-

271

CCl⁺

carbon monochloride cation

ccl+

272

SiCl^-

silicon monochloride anion

sicl-

273

SiCl⁺

silicon monochloride cation

sicl+

274

nitrogen fluoride

275

NCl^-

nitrogen monochloride anion

ncl-

276

phosphorus monofluoride

277

PF^-

phosphorus monofluoride anion

pf-

278

PF⁺

phosphorus monofluoride cation

pf+

279

PCl

phosphorus chloride

pcl

280

PCl^-

phosphorus monochloride anion

pcl-

281

PCl⁺

phosphorus monochloride cation

pcl+

282

SbF

Antimony monofluoride

sbf

283

SbCl

Antimony monochloride

sbcl

284

ClO^-

chlorine monoxide anion

clo-

285

SF^-

sulfur monofluoride anion

sf-

286

SCl^-

sulfur monochloride anion

scl-

287

Iodine monoxide

288

ClF^-

clorine monofluoride anion

clf-

289

BrF^-

bromine fluoride anion

brf-

290

BrF⁺

bromine fluoride cation

brf+

291

BrCl^-

bromine chloride anion

brcl-

292

BrCl⁺

bromine chloride cation

brcl+

293

Iodine monofluoride

294

ICl

Iodine monochloride

icl

295

IBr

Iodine monobromide

ibr

296

I₂

Iodine diatomic

297

I₂⁺

Iodine diatomic cation

i2+

298

DOCl

Hypochlorous acid-d

docl

299

HOI

Hypoiodous acid

hoi

300

FHF

Hydrogen difluoride

fhf

301

NH₂F

monofluoroamine

nh2f

302

H₂F₂

Hydrogen fluoride dimer

h2f2

303

SiH₃Br

bromosilane

sih3br

304

CH₃I

methyl iodide

ch3i

305

SiH₃I

Silyl Iodide

sih3i

306

C₃⁺

carbon trimer cation

c3+

307

C₃H₃

cyclopropenyl radical

cpr

308

C₃H₃

Propargyl radical

propargyl

309

C₃H₃^-

Propargyl anion

c3h3-

310

C₃H₃⁺

cyclopropenyl cation

cpr+

311

C₃H₃⁺

Propargyl cation

c3h3+

312

C₃H₅

Allyl radical

allyl

313

C₃H₅⁺

Allyl cation

allyl+

314

CH₃CHCH

1-propenyl radical

ch3chch

315

Zn(CH₃)₂

dimethyl zinc

dmz

316

C₃H₆

Cyclopropane

c3h6

317

C₃H₇⁺

cyclopropane, protonated

c3h7+

318

CH₃CHCH₃

Isopropyl radical

isopropyl

319

C₃H₈

Propane

propane

320

SiH₂(CH₃)₂

dimethylsilane

dms

321

KCN

Potassium cyanide

kcn

322

CuCN

Copper cyanide

cucn

323

N₃^-

azide anion

n3-

324

HCCN

cyanomethylene

hccn

325

HCNN

diazomethyl radical

hcnn

326

CH₂N₂

diazirine

ch2n2

327

CH₂NN

diazomethane

ch2nn

328

NH₂CN

cyanamide

329

CH₃CN^-

acetonitrile anion

ch3cn-

330

CH₃CN⁺

Acetonitrile cation

ch3cn+

331

CH₃NC

methyl isocyanide

ch3nc

332

CHNCH₂

2H-Azirine

c157164

333

CHNHCH

1H-Azirine

chnhch

334

H₂CCNH

Ethenimine

ch2cnh

335

H₂CNCH

methyleneaminomethylene

ch2nch

336

HCCNH₂

Ethynamine

hccnh2

337

NCNH₃⁺

Cyanamide, protonated

ncnh3+

338

CH₂CHNH

vinylazine

ch2chnh

339

CH₃CHN

methylmethaniminyl radical

ch3chn

340

NHCHNH₂

aminomethanimine

cn2h4

341

C₂H₅N

Aziridine

c2h5n

342

CH₂CHNH₂

aminoethene

343

CH₂NCH₃

N-methylmethanimine

nmm

344

CH₃CHNH

ethanimine

345

NH₂BHNH₂

diaminoborane

nh2bhnh2

346

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

347

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

348

CH₃NHCH₃

Dimethylamine

ch3nhch3

349

CH₃PHCH₃

dimethylphosphine

ch3phch3

350

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

351

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

352

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

353

CNO^-

fulminate

cno-

354

NCO^-

cyanate

nco-

355

SCN

thiocyanato radical

scn

356

SCN^-

thiocyanide anion

scn-

357

BO₂

Boron dioxide

bo2

358

BO₂⁺

Boron dioxide cation

bo2+

359

N₂O⁺

Nitrous oxide cation

n2o+

360

PPO

Phosphorus oxide phosphide

ppo

361

CO₂⁺

Carbon dioxide cation

co2+

362

OCS⁺

Carbonyl sulfide cation

cos+

363

SiO₂

silicon dioxide

sio2

364

CS₂⁺

Carbon disulfide cation

cs2+

365

SiS₂

Silicon disulfide

sis2

366

CSe₂

Carbon diselenide

cse2

367

SCTe

Carbon sulfide Telluride

scte

368

NO₂^-

Nitrogen dioxide anion

no2-

369

PO₂

Phosphorus dioxide

po2

370

PO₂^-

Phosphorus dioxide anion

po2-

371

PO₂⁺

Phosphorus dioxide cation

po2+

372

AsO₂

Aresenic dioxide

aso2

373

O₃^-

Ozone anion

o3-

374

O₃⁺

Ozone cation

o3+

375

SO₂^-

Sulfur dioxide anion

so2-

376

SO₂⁺

Sulfur dioxide cation

so2+

377

S₃^-

Sulfur trimer anion

s3-

378

TeO₂

Tellurium Dioxide

teo2

379

CS₂H⁺

Carbon disulfide, protonated

cs2h+

380

HNCO

Isocyanic acid

hnco

381

HOCN

cyanic acid

hocn

382

HNCS

Isothiocyanic acid

hncs

383

HSCN

thiocyanic acid

hscn

384

HCO₂^-

formate anion

hco2-

385

HNNO

nitrosoazane

hnno

386

HNNO⁺

Nitrous oxide, N-protonated

hnno+

387

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

388

HOCO⁺

Hydrocarboxyl cation

hoco+

389

HNO₂

Nitrous acid

hno2

390

HNO₂⁺

nitrous acid cation

hno2+

391

SO₂H⁺

protonated sulfur dioxide

so2h+

392

CH₂CO⁺

Ketene cation

ch2co+

393

HCCOH

ethynol

hccoh

394

NH₂NO

Nitrosamide

nh2no

395

CH₂O₂

Dioxirane

diox

396

H₂O₃

Hydrogen trioxide

h2o3

397

HSSSH

trisulfane

hsssh

398

NaOCH₃

Sodium methoxide

naoch3

399

CH₂CHO

Vinyloxy radical

ch2cho

400

CH₃CO

Acetyl radical

ch3co

401

CH₃CO^-

Acetyl anion

ch3co-

402

CH₃CO⁺

acetyl cation

ch3co+

403

CH₂NOH

formaldoxime

ch2noh

404

CH₃NO

nitrosomethane

ch3no

405

CHSNH₂

thioformamide

chsnh2

406

CH₂OOH

CH2OOH radical

ch2ooh

407

CH₃OO

methylperoxy radical

ch3oo

408

CH₃OO^-

methylperoxy anion

ch3oo-

409

CH₃OO⁺

methylperoxy cation

ch3oo+

410

CH₂CHOH

ethenol

ch2choh

411

CH₃CHS

Thioacetaldehyde

ch3chs

412

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

413

CH₂(OH)₂

methanediol

ch2o2h2

414

CH₃OOH

Methyl peroxide

ch3ooh

415

H₂OH₂CO

water formaldehyde dimer

h2oh2co

416

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

417

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

418

CH₃CH₂O

Ethoxy radical

ethoxy

419

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

420

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

421

CH₃OCH₂

methoxymethyl radical

ch3och2

422

NH₂CH₂OH

aminomethanol

nh2ch2oh

423

CH₃CH₂OH

Ethanol

etoh

424

CH₃OCH₃

Dimethyl ether

meome

425

CH₃SeCH₃

dimethylselenide

dmse

426

CH₃OHH₂O

methanol water dimer

ch3ohh2o

427

H₂OCH₃OH

water methanol dimer

h2och3oh

428

CuF₂

Copper difluoride

cuf2

429

ZnF₂

Zinc difluoride

znf2

430

FCN

Cyanogen fluoride

fcn

431

ClCN

chlorocyanogen

clcn

432

ICN

Cyanogen iodide

icn

433

BeF₂

Beryllium fluoride

bef2

434

BeCl₂

Beryllium chloride

becl2

435

MgCl₂

Magnesium dichloride

mgcl2

436

CaCl₂

Calcium Chloride

cacl2

437

ZnCl₂

Zinc dichloride

zncl2

438

CaBr₂

Calcium dibromide

cabr2

439

CaF₂

Calcium difluoride

caf2

440

INO

Nitrosyl iodide

ino

441

CF₂^-

Difluoromethylene anion

cf2-

442

CF₂⁺

Difluoromethylene cation

cf2+

443

SiF₂⁺

Silicon difluoride cation

sif2+

444

CCl₂

dichloromethylene

ccl2

445

CCl₂^-

dichloromethylene anion

ccl2-

446

CCl₂⁺

dichloromethylene cation

ccl2+

447

SiCl₂

Dichlorosilylene

sicl2

448

CBr₂

dibromomethylene

cbr2

449

FOO

Dioxygen monofluoride radical

foo

450

ClOO

chloroperoxy radical

cloo

451

ClOO⁺

chloroperoxy cation

cloo+

452

OClO⁺

Chlorine dioxide cation

oclo+

453

ClS₂

Sulfur chloride

cls2

454

OBrO

Bromine dioxide radical

obro

455

NF₂

Difluoroamino radical

nf2

456

NF₂⁺

Difluoroamino cation

nf2+

457

F₂O

Difluorine monoxide

f2o

458

SF₂⁺

sulfur difluoride cation

sf2+

459

Cl₂O

Dichlorine monoxide

cl2o

460

BrOCl

Bromine hypochlorite

brocl

461

F₃^-

trifluoride anion

f3-

462

Cl₃^-

trichloride anion

cl3-

463

I₃^-

triiodide

i3-

464

HCCF⁺

fluoroacetylene cation

hccf+

465

HCCCl

Chloroacetylene

hcccl

466

HCCBr

bromoacetylene

hccbr

467

HFCO

formyl fluoride

hfco

468

HFCO⁺

formyl fluoride cation

hfco+

469

BHF₂

Difluoroborane

bhf2

470

BHCl₂

Borane, dichloro-

bhcl2

471

CHCl₂

dichloromethyl radical

chcl2

472

CHBr₂

dibromomethyl radical

chbr2

473

HOClO

Chlorous acid

hoclo

474

CH₂FCl

fluorochloromethane

ch2fcl

475

CH₂BrF

Methane, bromofluoro-

ch2fbr

476

CH₂FI

fluoroiodomethane

ch2fi

477

CH₂ClI

chloroiodomethane

ch2cli

478

CH₂BrI

bromoiodomethane

ch2bri

479

CH₂I₂

Diiodomethane

ch2i2

480

SiH₂Cl₂

dichlorosilane

sih2cl2

481

CH₂CHF⁺

fluoroethene cation

ch2chf+

482

C₂H₃Cl

Ethene, chloro-

ch2chcl

483

C₂H₃Br

vinyl bromide

c2h3br

484

C₂H₃I

Vinyl iodide

c2h3i

485

CH₃OCl

methyl hypochlorite

ch3ocl

486

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

487

CHClCH₃

1-chloroethyl radical

chclch3

488

C₂H₅F

fluoroethane

c2h5f

489

CH₃CH₂Cl

Ethyl chloride

c2h5cl

490

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

491

C₂H₅Br

Ethyl bromide

etbr

492

C₂H₅I

Ethyl iodide

c2h5i

493

XeF₂

Xenon difluoride

xef2

494

B₄H₁₀

Tetraborane(10)

b4h10

495

C₄⁺

Carbon tetramer cation

c4+

496

C₄H₂

Diacetylene

c4h2

497

C₄H₂⁺

diacetlyene cation

c4h2+

498

C₂H₃CCH

1-Buten-3-yne

c2h3cch

499

C₄H₄

cyclobutadiene

cbd

500

H₂CCCCH₂

Butatriene

h2cccch2

501

C₄H₆

1-Methylcyclopropene

c3100047

502

C₄H₆

Cyclobutene

c822355

503

C₄H₆

Methylenecyclopropane

c6142730

504

CH₂CCHCH₃

1,2-Butadiene

butad12

505

CH₂CHCHCH₂

1,3-Butadiene

c106990

506

CH₃CCCH₃

2-Butyne

c503173

507

CHCCH₂CH₃

1-Butyne

c107006

508

CH₃CHCHCH₂

methylallyl radical

c4h7

509

C₄H₈

methylcyclopropane

mcp

510

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

511

CH₂CHCH₂CH₃

1-Butene

bute1

512

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

513

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

514

B(CH₃)₃

trimethylborane

bme3

515

Al(CH₃)₃

trimethyl aluminum

tma

516

C(CH₃)₃

Tert-butyl radical

tbutyl

517

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

518

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

519

CH₃CH(CH₃)CH₃

Isobutane

isobutane

520

SiH(CH₃)₃

trimethylsilane

trimsi

521

C₂N₂⁺

Cyanogen cation

c2n2+

522

P₄

Phosphorus tetramer

523

HCCCN

Cyanoacetylene

hcccn

524

C₃H₃N

acrylonitrile

ch2chcn

525

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

526

CH₃N₃

methyl azide

ch3n3

527

NH₂CCNH₂

Diaminoacetylene

daa

528

NH₂CH₂CN

Aminoacetonitrile

aan

529

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

530

C₂H₅CN

ethyl cyanide

c2h5cn

531

C₄H₆

Bicyclo[1.1.0]butane

c157335

532

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

533

H₂NCHCHNH₂

diaminoethylene

dae

534

CH₆N₃⁺

guanidinium

ch6n3+

535

C₃H₇N

Cyclopropylamine

cpram

536

CH₇N₃

triaminomethane

tam

537

C₃H₇N

Azetidine

azet

538

C₄H₈

cyclobutane

cbutane

539

C₂H₈N₂

Ethylenediamine

ethdiam

540

CH₃NHNHCH₃

dimethyl hydrazine

dmh

541

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

542

N(CH₃)₃

Trimethylamine

trimeam

543

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

544

P(CH₃)₃

trimethylphosphine

tmp

545

N(SiH₃)₃

trisilylamine

tsa

546

As(CH₃)₃

trimethyl arsine

tmas

547

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

548

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

549

Li₂O₂

dilithium dioxide

li2o2

550

K₂O₂

dipotassium dioxide

k2o2

551

B₂O₂

Diboron dioxide

b2o2

552

CO₃

Carbon trioxide

co3

553

CO₃^--

carbonate

co3--

554

CS₃^--

Carbonotrithioate

cs3--

555

NO₃

Nitrogen trioxide

no3

556

NO₃⁺

nitrogen trioxide cation

no3+

557

SO₃^-

Sulfur trioxide anion

so3-

558

SO₃⁺

Sulfur trioxide cation

so3+

559

SeO₃

selenium trioxide

seo3

560

TeO₃

Tellurium trioxide

teo3

561

HCO₃^-

bicarbonate anion

hco3-

562

HSO₃

Hydroxysulfonyl radical

hso3

563

NH₂NO₂

nitramide

nh2no2

564

C₂H₂CO

cyclopropenone

c2h2co

565

HCCCHO

2-propynal

hcccho

566

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

567

H₂CO₃

Carbonic acid

h2co3

568

H₂CS₃

thiocarbonic acid

h2cs3

569

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

570

H₂SO₃

Sulfurous acid

h2so3

571

C₂H₃NO

Nitrosoethylene

c2h3no

572

CH₃NCO

methylisocyante

ch3nco

573

HOCH₂CN

cyanomethanol

hoch2cn

574

CH₃COO^-

acetate anion

ch3coo-

575

CH₃ONO

Methyl nitrite

ch3ono

576

NH₂COOH

Carbamic acid

nh2cooh

577

H₃BO₃

Boric acid

h3bo3

578

H₃CO₃⁺

carbonic acid, protonated

h3co3+

579

C₃H₄O

2-Propyn-1-ol

c107197

580

C₃H₄O

allenol

c9000071

581

C₃H₄O

Cyclopropanone

cpone

582

C₃H₄O

Methylketene

c6004440

583

NH₂CONH₂⁺

Urea cation

urea+

584

NH₂CSNH₂

Thiourea

thiourea

585

C₂H₄O₂

1,3-dioxetane

c2h4o2

586

CH₃COOH

Acetic acid

ch3cooh

587

CH₃OCHO

methyl formate

ch3ocho

588

CHOCH₂OH

hydroxy acetaldehyde

haa

589

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

590

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

591

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

592

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

593

HCOOHH₂O

Formic acid water dimer

hcoohh2o

594

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

595

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

596

CH₃C(OH)=NH

Ethaninidic acid

eia

597

CH₃CHNOH

Acetaldoxime

acetaldoxime

598

CH₃CONH₂

Acetamide

acetamide

599

HCONHCH₃

N-methylformamide

nmfa

600

CH₃CSNH₂

Ethanethioamide

ch3csnh2

601

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

602

H₂NCOHNH₂⁺

urea, protonated

ureah+

603

C₂H₅OO

ethylperoxy radical

c2h5oo

604

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

605

C₃H₅OH

Cyclopropanol

cproh

606

C₃H₆O

2-Propen-1-ol

c107186

607

C₃H₆O

Acetone enol

enol

608

C₃H₆O

Oxetane

oxetane

609

C₃H₆O

Propylene oxide

prox

610

CH₃CH₂CHO

Propanal

propanal

611

CH₃COCH₃

Acetone

acetone

612

CH₃COCH₃^-

acetone anion

ch3coch3-

613

C₃H₆S

Thietane

thietane

614

C₃H₆S

Thiirane, methyl-

methiirane

615

CH₃CSCH₃

Thioacetone

ch3csch3

616

C₂H₆O₂

1,2-Ethanediol

ethdiol

617

CH₃OOCH₃

dimethylperoxide

dmp

618

CH₃SOCH₃

Dimethyl sulfoxide

dmso

619

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

620

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

621

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

622

HOCH₂CH₂NH₂

monoethanolamine

mea

623

C₃H₇OH

1-Propanol

proh

624

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

625

CH₃OC₂H₅

Ethane, methoxy-

etome

626

C₃H₇SH

1-Propanethiol

prsh

627

CH₃CHSHCH₃

2-Propanethiol

isoprsh

628

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

629

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

630

Na₂F₂

Sodium Fluoride Dimer

na2f2

631

Na₂Cl₂

Disodium dichloride

na2cl2

632

C₂F₂

difluoroacetylene

c2f2

633

C₂Cl₂

dichloroacetylene

c2cl2

634

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

635

FNO₂

Nitryl fluoride

fno2

636

FONO

Nitrosyl hypofluorite

fono

637

ClNO₂

Nitryl chloride

clno2

638

ClONO

chlorine nitrite

clono

639

N₂F₂

(Z)-Difluorodiazene

n2f2_z

640

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

641

CCl₂O

Phosgene

cl2co

642

Cl₂CS

Thiophosgene

cl2cs

643

BClF₂

Chlorodifluoroborane

bclf2

644

AlF₂Cl

Aluminum chloride difluoride

alclf2

645

ScF₃

Scandium trifluoride

ScF3

646

AlFCl₂

Aluminum dichloride fluoride

alcl2f

647

AlCl₃

Aluminum trichloride

alcl3

648

GaCl₃

Gallium trichloride

gacl3

649

BBr₃

Boron tribromide

bbr3

650

AlBr₃

Aluminum Bromide

albr3

651

ClO₃

Chlorine trioxide

clo3

652

ClO₃^-

chlorate anion

clo3-

653

BrO₃^-

Bromate anion

bro3-

654

CF₃

Trifluoromethyl radical

cf3

655

CF₃^-

Trifluoromethyl anion

cf3-

656

CF₃⁺

Trifluoromethyl cation

cf3+

657

SiF₃

Silicon trifluoride radical

sif3

658

SiF₃⁺

Silicon trifluoride cation

sif3+

659

CCl₃

Trichloromethyl radical

ccl3

660

CCl₃^-

Trichloromethyl anion

ccl3-

661

CCl₃⁺

Trichloromethyl cation

ccl3+

662

SiCl₃

trichlorosilyl radical

sicl3

663

SiCl₃⁺

trichlorosilyl cation

sicl3+

664

CBr₃

tribromomethyl radical

cbr3

665

FOOF

Perfluoroperoxide

foof

666

F₂SO

Thionyl Fluoride

f2so

667

ClOOCl

Dichlorine dioxide

cloocl

668

FSSF

Difluorodisulfane

fssf

669

S₂F₂

Thio-thionyl fluoride

s2f2

670

SOCl₂

thionyl chloride

socl2

671

SeOCl₂

selenium oxychloride

seocl2

672

NF₃^-

Nitrogen trifluoride anion

nf3-

673

NF₃⁺

Nitrogen trifluoride cation

nf3+

674

PF₃

Phosphorus trifluoride

pf3

675

AsF₃

Arsenic trifluoride

asf3

676

PCl₃

Phosphorus trichloride

pcl3

677

SbF₃

Antimony Trifluoride

sbf3

678

AsCl₃

Arsenous trichloride

ascl3

679

SbCl₃

Antimony Trichloride

sbcl3

680

NBr₃

Nitrogen Tribromide

nbr3

681

PBr₃

Phosphorus tribromide

pbr3

682

AsBr₃

Arsenic tribromide

asbr3

683

NI₃

Nitrogen triiodide

ni3

684

PI₃

Phosphorus triiodide

pi3

685

ClSSCl

Disulfur dichloride

s2cl2

686

ClF₃

Chlorine trifluoride

clf3

687

BrF₃

Bromine trifluoride

brf3

688

IF₃

iodone trifluoride

if3

689

CHF₂Cl

difluorochloromethane

chf2cl

690

CHFCl₂

fluorodichloromethane

chfcl2

691

CDCl₃

trichloromethane-d

cdcl3

692

CHCl₃

Chloroform

chcl3

693

SiHCl₃

Trichlorosilane

sihcl3

694

CHFClBr

fluorochlorobromomethane

chfclbr

695

CHF₂I

difluoroiodomethane

chf2i

696

CHBr₂F

dibromofluoromethane

chbr2f

697

CHFClI

fluorochloroiodomethane

chfcli

698

CHCl₂I

dichloroiodomethane

chcl2i

699

CHBr₃

bromoform

chbr3

700

CHI₃

Iodoform

chi3

701

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

702

C₂H₂F₂

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

c2h2f2e

703

C₂H₂F₂

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

c2h2f2z

704

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

705

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

706

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

707

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

708

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

709

CHClCHCl

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

chclchcle

710

CHClCHCl

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

chclchclz

711

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

712

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

713

CH₃COF

Acetyl fluoride

ch3cof

714

CH₂ClCHO

chloroacetaldehyde

ch2clcho

715

CH₃COCl

Acetyl Chloride

ch3cocl

716

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

717

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

718

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

719

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

720

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

721

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

722

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

723

CH₂CFCH₃

2-fluoropropene

2fpro

724

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

725

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

726

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

727

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

728

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

729

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

730

CH₂FCH₂CH₃

1-Fluoropropane

prf1

731

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

732

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

733

CH₃CH₂CH₂Br

n-propyl bromide

prbr

734

CH₃CHBrCH₃

i-propyl bromide

iprbr

735

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

736

B₅H₉

pentaborane9

b5h9

737

C₅H₄

pentatetraene

ptrene

738

C₅H₅

cyclopentadienyl radical

c5h5

739

C₅H₅^-

cylopentadienyl anion

c5h5-

740

C₅H₆

1,3-Cyclopentadiene

c542927

741

C₅H₆

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

c78808

742

C₅H₆

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

c2004695

743

C₅H₆

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

c1574409

744

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

745

C₅H₆

Cyclopropylacetylene

c6746947

746

C₅H₆

Propellane

propellane

747

C₅H₇

1,3-pentadienyl radical

pdyl

748

C₅H₇

cyclopentenyl radical

cpyl

749

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

750

C₅H₈

1,2-Pentadiene

c591957

751

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

752

C₅H₈

1,3-Pentadiene, (E)-

c2004708

753

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

754

C₅H₈

1,4-Pentadiene

c591935

755

C₅H₈

1-pentyne

a1pentyne

756

C₅H₈

2,3-Pentadiene

c591968

757

C₅H₈

Bicyclo[1.1.1]pentane

bcp

758

C₅H₈

Cyclobutane, methylene-

c1120565

759

C₅H₈

Cyclopentene

c142290

760

C₅H₈

Ethenylcyclopropane

c693867

761

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

762

C₅H₁₀

1-Butene, 2-methyl-

c563462

763

C₅H₁₀

2-Butene, 2-methyl-

c513359

764

C₅H₁₀

2-Pentene, (E)-

c646048

765

C₅H₁₀

2-Pentene, (Z)-

c627203

766

C₅H₁₀

Cyclopentane

c287923

767

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

768

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

769

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

770

C₅H₁₂

Butane, 2-methyl-

buta2

771

C₅H₁₂

Pentane

pentane

772

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

773

Si(CH₃)₄

tetramethylsilane

tms

774

N₂O₃

Dinitrogen trioxide

n2o3

775

C₃H₂N₂

Malononitrile

c3h2n2

776

CH₂N₄

1H-Tetrazole

1htz

777

C₃H₃N₂

imidazolyl radical

778

C₃H₃N₂^-

imidizolyl anion

im-

779

C₂H₃N₃

1H-1,2,4-Triazole

c288880

780

C₄H₄N

pyrrolide radical

c4h4n

781

C₄H₄N^-

pyrrolide anion

c4h4n-

782

C₃H₄N₂

1H-Imidazole

1himidaz

783

C₃H₄N₂

1H-Pyrazole

1hpyraz

784

C₃H₄N₂

2H-Imidazole

imid2h

785

C₃H₄N₂

4H-Imidazole

imid4h

786

C₄H₅N

(E)-2-Butenenitrile

c627269

787

C₄H₅N

(Z)-2-Butenenitrile

c1190767

788

C₄H₅N

2H-pyrrole

pyrrole2

789

C₄H₅N

3H-pyrrole

pyrrole3

790

C₄H₅N

Cyclopropanecarbonitrile

c5500210

791

C₄H₅N

Pyrrole

pyrrole

792

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

793

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

794

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

795

C₄H₆N⁺

pyrrole, protonated

ppyr

796

C₃H₆N₂

3-Aminopropionitrile

c151188

797

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

798

CH₃CH₂CH₂CN

Butanenitrile

c109740

799

C₅H₈

Bicyclo[2.1.0]pentane

c185944

800

C₅H₈

Spiropentane

c157404

801

C₄H₉N

Cyclobutylamine

cbam

802

C₄H₉N

Pyrrolidine

pyrrolidine

803

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

804

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

805

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

806

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

807

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

808

NH(C₂H₅)₂

diethylamine

dea

809

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

810

C₃O₂⁺

Carbon suboxide cation

c3o2+

811

MgCO₃

Magnesium Carbonate

mgco3

812

BeCO₃

Beryllium Carbonate

beco3

813

CaCO₃

Calcium Carbonate

caco3

814

ONONO

Nitrosyl nitrite

onono

815

PO₄^---

phosphate

po4---

816

SO₄^--

sulfate

so4--

817

HOONO₂

peroxy nitric acid

hoono2

818

HSO₄^-

bisulfate anion

hso4-

819

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

820

C₃H₂O₂

Propiolic acid

c3h2o2

821

CHOCOOH

oxo acetic acid

oaa

822

CHOOCHO

diformyl ether

choocho

823

H₂SO₄

Sulfuric acid

h2so4

824

H₂SeO₄

Selenic acid

h2seo4

825

C₃H₃NO

Oxazole

oxazole

826

C₃H₃NS

Thiazole

thiazole

827

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

828

CH₃NO₃

Methyl nitrate

ch3no3

829

H₃PO₄

Phosphoric Acid

h3po4

830

C₄H₄O

Furan

furan

831

C₄H₄O⁺

Furan cation

furan+

832

CH₃COCCH

3-butyn-2-one

c1423605

833

C₄H₄S

Thiophene

furans

834

C₄H₄Se

selenophene

c4h4se

835

C₃H₄O₂

β–Propiolactone

beta

836

C₃H₄O₂

2-Propenoic acid

propenoic2

837

C₃H₄O₂

Methyl glyoxal

megly

838

C₃H₄O₂

propanedial

839

C₃H₄O₂

propenalol

840

HOCHCCHOH

allenediol

aldiol

841

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

842

C₂H₄O₃

trioxolane124

triox

843

HOCH₂COOH

Hydroxyacetic acid

hac

844

CH₂CHCONH₂

Acrylamide

c79061

845

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

846

CH₅N₃S

Hydrazinecarbothioamide

c79196

847

H₂NCH₂COOH

Glycine

glycine

848

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

849

C₄H₆O

cis-2-butenal

butenal2c

850

C₄H₆O

Cyclobutanone

cbutone

851

C₄H₆O

Furan, 2,3-dihydro-

furan23h

852

C₄H₆O

Furan, 2,5-dihydro-

furan25h

853

CH₂CHOCHCH₂

Vinyl ether

vinylether

854

CHOCHCHCH₃

2-Butenal

butenal2

855

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

856

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

857

CH₂CHSCHCH₂

Divinyl sulfide

divis

858

C₂H₆N₂O

Urea, methyl-

c598505

859

C₃H₆O₂

1,3-Dioxolane

dioxolane

860

CH₃CH₂COOH

Propanoic Acid

propanoic

861

CH₃COOCH₃

methyl acetate

aame

862

HCOOC₂H₅

Ethyl formate

faee

863

C₂H₆O₂S

Dimethyl sulfone

c67710

864

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

865

C₃H₇NO

dimethylformamide

dmf

866

C₃H₇NO

Propanamide

propanam

867

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

868

C₄H₈O

Cyclobutanol

c2919235

869

C₄H₈O

Furan, tetrahydro-

thf

870

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

871

CH₃COCH₂CH₃

2-Butanone

buta2one

872

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

873

CHOCH₂CH₂CH₃

Butanal

butanal

874

C₄H₈S

Thiophene, tetrahydro-

tht

875

C₃H₈O₂

1,3-Propanediol

c504632

876

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

877

C₃H₈O₂

Methane, dimethoxy-

c109875

878

C₃H₈O₂

Propylene glycol

c57556

879

C₃H₈S₂

1,3-Propanedithiol

c109808

880

C₄H₁₀O

1-Butanol

butanol1

881

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

882

C₄H₁₀O

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

butanol2

883

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

884

C₄H₁₀O

Ethoxy ethane

etoet

885

C₄H₁₀O

Methyl propyl ether

meopr

886

C₄H₁₀O

Propane, 2-methoxy-

c598538

887

C₄H₁₀O⁺

1-Butanol cation

butanol1+

888

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

889

C₂H₅SC₂H₅

Diethyl sulfide

etset

890

C₄H₉SH

1-Butanethiol

bush

891

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

892

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

893

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

894

FNO₃

Fluorine nitrate

fno3

895

ClONO₂

Chlorine nitrate

clono2

896

BrONO₂

Bromine nitrate

brono2

897

TiCl₄

Titanium tetrachloride

ticl4

898

ClO₄^-

perchlorate anion

clo4-

899

BF₄^-

tetrafluoroboron anion

bf4-

900

ClFO₃

Perchloryl fluoride

clfo3

901

SO₂Cl₂

Sulfuryl chloride

so2cl2

902

F₃NO

Nitrogen trifluoride oxide

f3no

903

F₃PO

Phosphoryl fluoride

pf3o

904

Cl₃PO

Phosphoryl chloride

pcl3o

905

CF₄

Carbon tetrafluoride

cf4

906

SiF₄

Silicon tetrafluoride

sif4

907

TiF₄

Titanium tetrafluoride

tif4

908

CFCl₃

Trichloromonofluoromethane

cfcl3

909

CF₃Br

Bromotrifluoromethane

cf3br

910

GeF₄

Germanium tetrafluoride

gef4

911

CCl₄

Carbon tetrachloride

ccl4

912

CCl₄⁺

Carbon tetrachloride cation

ccl4+

913

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

914

SiCl₄

Silane, tetrachloro-

sicl4

915

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

916

CF₃I

trifluoroiodomethane

cf3i

917

CBrCl₃

Methane, bromotrichloro-

cbrcl3

918

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

919

GeCl₄

Germanium Tetrachloride

gecl4

920

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

921

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

922

CCl₃I

trichloroiodomethane

ccl3i

923

CFBr₃

fluorotribromomethane

cfbr3

924

CFClBrI

fluorochlorobromoiodomethane

cfclbri

925

CBr₃Cl

tribromochloromethane

cbr3cl

926

CF₂I₂

difluorodiiodomethane

cf2i2

927

CBr₄

Carbon tetrabromide

cbr4

928

CCl₂I₂

dichlorodiiodomethane

ccl2i2

929

SiBr₄

Silicon tetrabromide

sibr4

930

CBr₃I

tribromoiododmethane

cbr3i

931

GeBr₄

Germanium tetrabromide

gebr4

932

CI₄

tetraiodomethane

ci4

933

SiI₄

silicon tetraiodide

sii4

934

ClOF₃

Chlorine trifluoride oxide

clof3

935

SeF₄

Selenium tetrafluoride

sef4

936

SCl₄

Sulfur tetrachloride

scl4

937

C₂HF₃

Trifluoroethylene

c2hf3

938

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

939

CHClCCl₂

Trichloroethylene

chclccl2

940

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

941

HClO₄

perchloric acid

hclo4

942

HSO₃F

Fluorosulfonic acid

hso3f

943

CF₃OH

trifluoromethanol

cf3oh

944

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

945

CHClCCHCl

1,3-dichloroallene

chclcchcl

946

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

947

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

948

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

949

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

950

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

951

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

952

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

953

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

954

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

955

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

956

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

957

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

958

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

959

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

960

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

961

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

962

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

963

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

964

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

965

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

966

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

967

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

968

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

969

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

970

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

971

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

972

CH₃CClCHCH₃

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

bute2cl2e

973

CH₃CClCHCH₃

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

bute2cl2z

974

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

975

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

976

C₄H₉F

1-fluorobutane

butaf1

977

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

978

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

979

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

980

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

981

XeF₄

Xenon tetrafluoride

xef4

982

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

983

NH₃BF₃

Amminetrifluoroboron

nh3bf3

984

C₆H₂

hexatriyne

c6h2

985

C₆H₄

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

c6h4e

986

C₆H₄

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

c6h4z

987

C₆H₄

Benzyne

benzyne

988

C₆H₅

phenyl

989

C₆H₅^-

phenyl anion

phenyl-

990

C₆H₆

Prismane

prismane

991

C₆H₆

1,2,4,5-Hexatetraene

ht1245

992

C₆H₆

2,4-Hexadiyne

hexadiyne

993

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

994

C₆H₆

Benzene

benzene

995

C₆H₆

Benzvalene

996

C₆H₆

Dewar Benzene

dewar

997

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

998

C₆H₆

Trimethylenecycopropane

tmcp

999

C₆H₆⁺

Benzene cation

c6h6+

1000

C₆H₇⁺

benzene, protonated

c6h7+

1001

C₆H₈

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

c821078

1002

C₆H₈

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

c59660650

1003

C₆H₈

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

hexatri135

1004

C₆H₈

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

hetr234c

1005

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1006

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1007

C₆H₈

3-Methylenecyclopentene

c930267

1008

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1009

C₆H₈

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

c30830207

1010

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1011

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1012

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1013

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1014

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1015

C₆H₁₀

1,5-Hexadiene

c592427

1016

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1017

C₆H₁₀

1-Hexyne

hexyne1

1018

C₆H₁₀

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

hexdi24ee

1019

C₆H₁₀

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

hexdi24ez

1020

C₆H₁₀

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

hexdi24zz

1021

C₆H₁₀

2-Hexyne

c764352

1022

C₆H₁₀

3-Hexyne

hexyne3

1023

C₆H₁₀

cyclohexene

1024

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1025

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1026

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1027

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1028

C₆H₁₂

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

dmcb12t

1029

C₆H₁₂

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

dmcb13t

1030

C₆H₁₂

(E)-2-Hexene

e2hexene

1031

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1032

C₆H₁₂

(E)-hex-3-ene

e3hexene

1033

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1034

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1035

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1036

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1037

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1038

C₆H₁₂

3-methylenepentane

c760214

1039

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1040

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1041

C₆H₁₂

Cyclohexane

cyclohexane

1042

C₆H₁₂

Cyclopentane, methyl-

c96377

1043

C₆H₁₂

Ethylcyclobutane

c4806615

1044

C₆H₁₂

hex-1-ene

hexene1

1045

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1046

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1047

C₆H₁₄

Hexane

hexane

1048

C₆H₁₄

Pentane, 2-methyl-

penta2

1049

C₆H₁₄

Pentane, 3-methyl-

penta3

1050

C₄N₂

2-Butynedinitrile

c4n2

1051

C₄H₂N₂

Fumaronitrile

c4h2n2

1052

C₂H₂N₄

sym-tetrazine

ttz

1053

C₃H₃N₃

1,3,5-Triazine

triazine135

1054

CH₃N₅

5-Aminotetrazole

c4418615

1055

C₄H₄N₂

1,3-Diazine

diazine13

1056

C₄H₄N₂

Pyrazine

pyrazine

1057

C₄H₄N₂

Pyridazine

pyridazine

1058

C₄H₄N₂

Succinonitrile

c110612

1059

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1060

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1061

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1062

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1063

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1064

C₅H₅N

Pyridine

pyridine

1065

B₃N₃H₆

borazine

1066

C₆H₆

Fulvene

fulvene

1067

C₅H₆N⁺

Pyridinium

c5h6n

1068

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1069

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1070

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1071

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1072

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1073

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1074

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1075

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1076

C₅H₉N

Pentanenitrile

c110598

1077

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1078

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1079

C₅H₁₁N

Cyclopentanamine

cypentam

1080

C₅H₁₁N

Piperidine

piper

1081

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1082

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1083

Li₂CO₃

Lithium Carbonate

li2co3

1084

Na₂CO₃

Sodium Carbonate

na2co3

1085

C₂O₄^--

oxalate anion

c2o4

1086

MgSO₄

Magnesium Sulfate

mgso4

1087

C₂H₂O₄

Oxalic Acid

oxalic

1088

C₂H₃NO₃

Oxamic acid

oxamic

1089

C₄H₄O₂

2(5H)-Furanone

furanone

1090

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1091

C₂H₄N₂O₂

Oxalamide

oxalamide

1092

C₂H₄N₂S₂

Ethanedithioamide

c79403

1093

C₂H₄CO₃

Ethylene carbonate

etco3

1094

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1095

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1096

C₂H₄O₄

Formic acid dimer

fadimer

1097

C₄H₅NO

3-Methylisoxazole

isox3m

1098

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1099

C₄H₅NS

4-Methylthiazole

c693958

1100

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1101

C₅H₆O

2H-Pyran

pyran2

1102

C₅H₆O

2-methylfuran

furan2m

1103

C₅H₆O

3-Methylfuran

furan3m

1104

C₅H₆O

Pentadienal

pdal

1105

C₅H₆S

Thiophene, 2-methyl-

c554143

1106

C₅H₆S

Thiophene, 3-methyl-

c616444

1107

C₄H₆O₂

2,3-Butanedione

c431038

1108

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1109

C₄H₆O₂

Crotonic Acid

crot

1110

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1111

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1112

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1113

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1114

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1115

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1116

C₄H₆OS

Vinyl sulfoxide

c1115157

1117

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1118

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1119

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1120

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1121

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1122

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1123

C₄H₇NO

2-Pyrrolidinone

c616455

1124

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1125

C₄H₇NO

Methacrylamide

c79390

1126

C₄H₇NO

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

c1120645

1127

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1128

C₃H₇ONO

Propyl nitrite

prono

1129

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1130

CH₃CH(NH₂)COOH

Alanine

alanine

1131

CH₃NHCH₂COOH

Sarcosine

sarcosine

1132

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1133

NH₂COOC₂H₅

Urethane

urethane

1134

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1135

C₅H₈O

Cyclopentanone

c120923

1136

C₅H₈O

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

c1487156

1137

C₅H₈O

Methyl cyclopropyl ketone

c765435

1138

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1139

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1140

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1141

C₄H₈O₂

1,3-Dioxane

dioxan13

1142

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1143

C₄H₈O₂

1,4-Dioxane

dioxan14

1144

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1145

C₄H₈O₂

Ethyl acetate

c141786

1146

C₄H₈OS

s-Ethyl thioacetate

c625605

1147

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1148

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1149

C₄H₉NO

Butanamide

c541355

1150

C₄H₉NO

Propanamide, 2-methyl-

c563837

1151

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1152

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1153

C₅H₁₀O

2-methylbutyraldehyde

2meba

1154

C₅H₁₀O

2-Pentanone

mpk

1155

C₅H₁₀O

3-Pentanone

dek

1156

C₅H₁₀O

Cyclopentanol

c96413

1157

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1158

C₅H₁₀O

Pentanal

pal

1159

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1160

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1161

C₅H₁₀S

Cyclopentanethiol

c1679078

1162

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1163

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1164

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1165

C₄H₁₀O₂

1,3-Butanediol

budiol13

1166

C₄H₁₀O₂

1,4-Butanediol

budiol14

1167

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1168

C₄H₁₀OS

Diethyl sulfoxide

c70291

1169

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1170

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1171

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1172

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1173

C₅H₁₂O

1-Pentanol

pentanol1

1174

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1175

C₅H₁₂O

2-Pentanol

peol2

1176

C₅H₁₂O

3-Pentanol

pentan3ol

1177

C₅H₁₂O

Butane, 1-methoxy-

meobu

1178

C₅H₁₂O

Propane, 1-ethoxy-

proet

1179

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1180

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1181

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1182

C₅H₁₂S

1-Pentanethiol

c110667

1183

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1184

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1185

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1186

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1187

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1188

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1189

C₅H₁₂S

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

c6163640

1190

C₄F₂

difluorobutadiyne

c4f2

1191

ClCOClCO

Oxalyl chloride

oxcl

1192

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1193

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1194

B₂F₄

Diboron tetrafluoride

b2f4

1195

B₂Cl₄

Diboron tetrachloride

b2cl4

1196

C₂F₄

Tetrafluoroethylene

c2f4

1197

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1198

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1199

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1200

CFClCClF

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

cfclcclf

1201

CFClCFCl

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

cfclcfcl

1202

C₂FCl₃

fluorotrichloroethene

c2fcl3

1203

C₂Cl₄

Tetrachloroethylene

c2cl4

1204

C₂Br₄

tetrabromoethene

c2br4

1205

CF₃OF

Trifluoromethylhypofluorite

cf3of

1206

SiF₅^-

silicon pentafluoride anion

sif5-

1207

SOF₄

Sulfur tetrafluoride oxide

sof4

1208

PF₅

Phosphorus pentafluoride

pf5

1209

AsF₅

Arsenic pentafluoride

asf5

1210

PCl₅

Phosphorus pentachloride

pcl5

1211

SF₅

Sulfur pentafluoride

sf5

1212

SF₅⁺

pentafluoro sulfur cation

sf5+

1213

SbCl₅

Antimony pentachloride

sbcl5

1214

BrF₅

bromine pentafluoride

brf5

1215

ClF₅

chlorinepentafluoride

clf5

1216

IF₅

pentafluoroiodine

if5

1217

CF₃CHO

trifluoroacetaldehyde

cf3cho

1218

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1219

CHFClCHClF

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

chfclchclf

1220

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1221

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1222

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1223

CHFClCHFCl

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

chfclchfcl

1224

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1225

CHCl₂CHCl₂

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

chcl2chcl2

1226

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1227

CF₃COOH

trifluoroacetic acid

cf3cooh

1228

C₄H₃ClO

Furan, 2-chloro

fur2cl

1229

C₄H₃ClO

Furan,3-chloro

fur3cl

1230

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1231

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1232

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1233

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1234

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1235

C₄H₈Cl₂

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

c2211678

1236

C₄H₈Cl₂

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

c4028562

1237

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1238

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1239

C₄H₈O₂

Butanoic acid

bua

1240

C₆H₅CH₂

benzyl radical

benzyl

1241

C₇H₇

cycloheptatrienyl radical

c7h7

1242

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1243

C₆H₅CH₃

toluene

1244

C₇H₈

cycloheptatriene

cht

1245

C₇H₈

Norbornadiene

norbor

1246

C₇H₈

Quadricyclane

qucy

1247

C₇H₁₂

Norbornane

nor

1248

C₇H₁₄

cycloheptane

c7h14

1249

C₇H₁₆

2-methylhexane

2mhex

1250

C₇H₁₆

3-methylhexane

hex3m

1251

C₇H₁₆

heptane

1252

CH(CN)₃

tricyanomethane

mecn3

1253

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1254

C₆H₇N

2-Methylpyridine

1255

C₆H₅NH₂

aniline

1256

C₆H₁₃N

2-Methylpiperidine

pip2m

1257

C₆H₁₃N

cyclohexanamine

cham

1258

C₆H₁₅N

triethylamine

tea

1259

N₂O₅

Dinitrogen pentoxide

n2o5

1260

C₄H₂O₃

Maleic Anhydride

malan

1261

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1262

C₅H₄O₂

furfural

1263

C₆H₅O

phenoxy radical

phenoxy

1264

C₅H₅NO

2(1H)-Pyridinone

c72762006

1265

C₅H₅NO

2(3H)-Pyridinone

c9000048

1266

C₅H₅NO

2(5H)-Pyridinone

c9000037

1267

C₅H₅NO

2-Pyridinol

c109104

1268

C₅H₅NO

3(2H)-Pyridinone

c9000004

1269

C₅H₅NO

3(4H)-Pyridinone

c9000026

1270

C₅H₅NO

3(6H)-Pyridinone

c9000015

1271

C₅H₅NO

3-Pyridinol

c109002

1272

C₅H₅NO

4(1H)-Pryidinone

c9000060

1273

C₅H₅NO

4(3H)-Pryidinone

c9000059

1274

C₅H₅NO

4-Pyridinol

c626642

1275

C₆H₅OH

phenol

1276

C₆H₆O

2,4-Cyclohexadienone

c24599573

1277

C₆H₆O

2,5-Cyclohexadienone

c5664335

1278

C₆H₅SH

Benzenethiol

phsh

1279

HO₂CCHNH₂CH₂OH

Serine

serine

1280

C₅H₈O₂

Acetylacetone

acac

1281

C₄H₈O₂S

Sulfolane

sulfolane

1282

C₇H₁₀

Norbornene

norbornene

1283

CH(C₂H₃)₃

trivinyl methane

tvm

1284

C₆H₁₀O

cyclohexanone

chexo

1285

C₆H₁₂O

hexanal

c6h12o

1286

C₃H₇OC₃H₇

di-n-propyl ether

propr

1287

F₂CCCF₂

tetrafluoroallene

pfa

1288

CF₃COO^-

trifluoro acetate anion

cf3coo-

1289

CF₃COF

trifluoroacetyl fluoride

cf3cof

1290

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1291

PF₆

Hexafluorophosphate neutral

pf6

1292

PF₆^-

Hexafluorophosphate ion

pf6-

1293

SF₆

Sulfur Hexafluoride

sf6

1294

SeF₆

Selenium hexafluoride

sef6

1295

SF₅Cl

sulfur chloropentafluoride

sf5cl

1296

CF₃CHF₂

pentafluoroethane

cf3chf2

1297

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1298

CF₃CHCl₂

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

cf3chcl2

1299

CHCl₂CClF₂

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

chcl2cclf2

1300

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1301

C₆H₅F

Fluorobenzene

bzf

1302

C₆H₅Cl

chlorobenzene

bzcl

1303

C₆H₅Br

bromobenzene

bzbr

1304

C₈H₆

Calicene

calicene

1305

C₆H₅CCH

phenylacetylene

phac

1306

C₈H₆

benzocyclobutadiene

bcbd

1307

C₈H₆

Pentalene

pentalene

1308

C₆H₅CHCH₂

Styrene

styrene

1309

C₈H₈

cubane

1310

C₈H₈

cyclooctatetraene

cot

1311

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1312

CH₃C₆H₄CH₃

meta-xylene

mxylene

1313

CH₃C₆H₄CH₃

paraxylene

pxylene

1314

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1315

C₈H₁₆

cyclooctane

cyclooct

1316

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1317

C₈H₁₈

Octane

c8h18

1318

C₆H₅CN

phenyl cyanide

phcn

1319

C₆H₁₂N₂

Triethylenediamine

ted

1320

C₄O₄^--

squarate dianion

c4o4--

1321

S₄N₄

Tetrasulfur tetranitride

s4n4

1322

S₈

Octasulfur

1323

C₆H₄O₂

parabenzoquinone

pbq

1324

C₄H₄N₂O₂

Uracil

uracil

1325

C₆H₅OCH₃

Anisole

anisole

1326

C₅H₉NO₂

Proline

proline

1327

C₆H₁₂O₂

Methyl pivalate

c598981

1328

C₆H₁₂O₂

Hexanoic acid

hexa

1329

C₄F₄

tetrafluorcyclobutadiene

c4f4

1330

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1331

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1332

CF₂ClCF₂Cl

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

cf2clcf2cl

1333

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1334

CF₂ClCFCl₂

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

cf2clcfcl2

1335

CF₃CCl₃

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

cf3ccl3

1336

C₂F₆

hexafluoroethane

c2f6

1337

C₂Cl₆

hexachloroethane

c2cl6

1338

IF₇

Iodine heptafluoride

if7

1339

C₆H₄F₂

metadifluorobenzene

mdfb

1340

C₆H₄F₂

orthodifluorobenzene

odfb

1341

C₆H₄F₂

1,4-difluorobenzene

pdfb

1342

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1343

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1344

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1345

C₆H₅NO

nitrosobenzene

bzno

1346

C₉H₈

Indene

indene

1347

C₉H₈

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

snt

1348

C₉H₁₂

n-propyl benzene

prbz

1349

C₉H₂₀

Nonane

nonane

1350

C(CN)₄

tetracyanomethane

c5n4

1351

C₅H₄N₄

purine

1352

C₈H₇N

Indole

indole

1353

C₃H₃N₃O₃

cyanuric acid

cyanuric

1354

C₆H₅NO₂

Nitrobenzene

c6h5no2

1355

C₆H₅COOH

benzoic acid

benzo

1356

CH₃COC₆H₅

acetophenone

acph

1357

C₃Cl₃N₃

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

c3cl3n3

1358

C₃F₆

hexafluoropropene

c3f6

1359

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1360

C₈H₁₈O

1-Octanol

octanol

1361

C₁₀H₈

Azulene

azu

1362

C₁₀H₈

naphthalene

naph

1363

C₁₀H₁₀

bullvalene

bullv

1364

C₁₀H₁₆

adamantane

1365

C₆N₄

Tetracyanoethylene

tcne

1366

C₆N₄^-

tetracyanoethylene anion

tcne-

1367

C₁₀H₂₂

Decane

decane

1368

C₄F₆

perfluorobutadiene

c4f6

1369

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1370

C₃F₈

perfluoropropane

c3f8

1371

Fe(CO)₅

Iron pentacarbonyl

ipc

1372

Fe(C₅H₅)₂

ferrocene

fecp2

1373

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1374

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1375

C₁₂H₈

Acenaphthylene

acenaph

1376

C₁₂H₈

biphenylene

biph

1377

C₁₂H₁₀

biphenyl

1378

C₁₂H₁₀

Heptalene

heptalene

1379

C₆H₁₂O₆

Inositol

inositol

1380

C₆F₆

hexafluorobenzene

c6f6

1381

S₂F₁₀

disulphur decafluoride

s2f10

1382

C₁₃H₁₀

Fluorene

fluorene

1383

C₁₄H₁₀

Anthracene

anth

1384

C₁₄H₁₀

Phenanthrene

phenanthrene

1385

C₁₄H₁₄

Bibenzyl

bibenzyl

1386

C₁₂H₁₀N₂

azobenzene

1387

C₆H₅COC₆H₅

benzophenone

1388

C₁₆H₁₀

Pyrene

pyrene

1389

C₁₈H₁₂

Tetracene

tetracene

1390

C₁₉H₁₆

Triphenylmethane

tpm

1391

C₂₄H₁₂

Coronene

coronene

1392

C₆₀

Buckminsterfullerene

c60

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