CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T)=FULL /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	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He^-	Helium atom anion	²S	K_h
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	Na⁺	Sodium atom cation	¹S	K_h
18	LiH	Lithium Hydride	¹Σ	C_∞v
19	LiH^-	lithium hydride anion	²Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	NaH	sodium hydride	¹Σ	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	CaH	Calcium monohydride	²Σ	C_∞v
34	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
35	TiH	Titanium monohydride	⁴Φ	C_∞v
36	ZnH⁺	Zinc, protonated
37	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
42	B	Boron atom	²P	K_h
43	B	Boron atom	⁴P	K_h
44	B^-	Boron atom anion	³P	K_h
45	B⁺	Boron atom cation	¹S	K_h
46	Al	Aluminum atom	²P	K_h
47	Al^-	Aluminum atom anion	³P	K_h
48	Al⁺	Aluminum atom cation	¹S	K_h
49	Sc	Scandium atom	²D	K_h
50	Sc⁺	Scandium cation	³D	K_h
51	Ga	Gallium atom	²P
52	Ga^-	Gallium atom anion	³P	O_h
53	Ga⁺	Gallium atom cation	¹S
54	BH	Boron monohydride	¹Σ	C_∞v
55	BH	Boron monohydride	³Π	C_∞v
56	BH^-	boron monohydride anion	²Π	C_∞v
57	BH^-	boron monohydride anion	⁴Σ	C_∞v
58	BH⁺	boron monohydride cation	²Σ	C_∞v
59	AlH^-	aluminum monohydride anion	²Π	C_∞v
60	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
61	ScH	Scandium monohydride	¹Σ	C_∞v
62	GaH	Gallium monohydride	¹Σ	C_∞v
63	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
64	BH₂^-	boron dihydride anion	³B₁	C_2v
65	BH₂^-	boron dihydride anion	¹A₁	C_2v
66	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
67	BH₃	boron trihydride	¹A₁^'	D_3h
68	BH₃⁺	boron trihydride cation	²B₂	C_2v
69	BH₃⁺	boron trihydride cation		C_2v
70	AlH₃	aluminum trihydride	¹A₁^'	D_3h
71	AlH₃^-	aluminum trihydride anion		C_3v
72	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
73	ScH₃	Scandium trihydride	¹A₁^'	D_3h
74	ScH₃	Scandium trihydride	¹A₁	C_3v
75	GaH₃	Gallium trihydride	¹A₁^'	D_3h
76	BH₄	borohydride	²B₂	C_2v
77	BH₄^-	borohydride anion	¹A₁	T_d
78	C	Carbon atom	³P₀	K_h
79	C	Carbon atom	³P₁	K_h
80	C^-	Carbon atom anion	⁴S	K_h
81	C^-	Carbon atom anion	²D	K_h
82	C⁺	Carbon atom cation	²P	K_h
83	Si	Silicon atom	³P	K_h
84	Si	Silicon atom	¹S	K_h
85	Si^-	Silicon atom anion	⁴S	K_h
86	Si⁺	Silicon atom cation	²P	K_h
87	Ge	Germanium atom	³P	K_h
88	Ge^-	Germanium anion	⁴S	K_h
89	Ge⁺	Germanium cation	²P	K_h
90	CH	Methylidyne	²Π_1/2	C_∞v
91	CH^-	methylidyne anion	³Σ	C_∞v
92	CH⁺	Methylidyne cation	¹Σ	C_∞v
93	SiH	Silylidyne	²Π	C_∞v
94	SiH^-	silicon monohydride anion	³Σ	C_∞v
95	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
96	GeH	germylidene	²Π	C_∞v
97	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
98	CH₂	Methylene	³B₁	C_2v
99	CH₂	Methylene	³Σ_G	D_∞h
100	CH₂	Methylene	¹A₁	C_2v
101	CH₂^-	methylene anion	²B₁	C_2v
102	CH₂⁺	methylene cation	²A₁	C_2v
103	CH₂⁺	methylene cation	²Π	D_∞h
104	SiH₂	silicon dihydride	¹A₁	C_2v
105	SiH₂	silicon dihydride	³B₁	C_2v
106	GeH₂^-	germylene anion	²B₁	C_2v
107	CH₃	Methyl radical	²A₁	D_3h
108	CH₃^-	methyl anion	¹A₁	C_3v
109	CH₃⁺	methyl cation	¹A₁^'	D_3h
110	SiH₃	Silyl radical	²A₁	C_3v
111	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
112	GeH₃	Germyl radical	²A₁	C_3v
113	GeH₃⁺	germyl cation	¹A₁^'	D_3h
114	CD₄	methane-d4	¹A₁	T_d
115	CH₂D₂	methane-d2	¹A₁	C_2v
116	CH₃D	methane-d	¹A₁	C_3v
117	CH₄	Methane	¹A₁	T_d
118	CH₄^-	Methane anion	²A₁	T_d
119	CH₄^-	Methane anion	²A₁	C_3v
120	CHD₃	methane-d3	¹A₁	C_3v
121	SiH₂D₂	silane-d2
122	SiH₄	Silane	¹A₁	T_d
123	GeH₄	Germane	¹A₁	T_d
124	SiH₅⁺	Silane, protonated
125	N	Nitrogen atom	⁴S	K_h
126	N	Nitrogen atom	²D	K_h
127	N^-	Nitrogen atom anion	³S	K_h
128	N⁺	Nitrogen atom cation	³P	K_h
129	P	Phosphorus atom	⁴S	K_h
130	P^-	Phosphorus atom anion	³P	K_h
131	P⁺	Phosphorus atom cation	³P	K_h
132	V	Vanadium atom	⁴F	K_h
133	V⁺	Vanadium atom cation	⁵D	K_h
134	As	Arsenic atomic	⁴S	K_h
135	As⁺	Arsenic cation	³P	K_h
136	NH	Imidogen	¹Σ⁺	C_∞v
137	NH^-	Imidogen anion	²Π	C_∞v
138	NH⁺	imidogen cation	²Π	C_∞v
139	PH	phosphorus monohydride	³Σ^-	C_∞v
140	PH	phosphorus monohydride	¹Δ	C_∞v
141	AsH	Arsenic monohydride	³Σ	C_∞v
142	AsH	Arsenic monohydride	¹Σ	C_∞v
143	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
144	NH₂	Amino radical	²B₁	C_2v
145	NH₂⁺	Amino cation	³B₁	C_2v
146	NH₂⁺	Amino cation	¹A₁	C_2v
147	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
148	NH₃	Ammonia	¹A₁	C_3v
149	NH₃^-	Ammonia anion	²A₁	C_3v
150	NH₃⁺	ammonia cation	²A₂^"	D_3h
151	PH₃	Phosphine	¹A₁	C_3v
152	PH₃⁺	Phosphine cation	²A₁	C_3v
153	AsH₃⁺	Arsine cation	²A₁	C_3v
154	AsH₄⁺	Arsonium
155	NH₄	Ammonium radical
156	NH₄⁺	ammonium cation	¹A₁	T_d
157	PH₄	Phosphoranyl radical
158	PH₄⁺	phosphonium cation
159	O	Oxygen atom	³S	K_h
160	O^-	Oxygen atom anion	²P	K_h
161	O⁺	Oxygen atom cation	⁴S	K_h
162	S	Sulfur atom	³P	K_h
163	S	Sulfur atom
164	S^-	Sulfur atom anion	²P	K_h
165	S⁺	Sulfur atom cation	⁴S	K_h
166	Se	Selenium atom	³P	K_h
167	Se^-	Selenium atom anion	²P	K_h
168	Se⁺	Selenium atom cation	⁴S	K_h
169	OH	Hydroxyl radical	²Π	C_∞v
170	OH^-	hydroxide anion	¹Σ	C_∞v
171	OH⁺	hydoxyl cation	³Σ	C_∞v
172	OH⁺	hydoxyl cation	¹Σ	C_∞v
173	HS	Mercapto radical	²Π	C_∞v
174	HS^-	mercapto anion	¹Σ	C_∞v
175	HS⁺	sulfur monohydride cation	³Σ	C_∞v
176	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
177	HSe	Selenium monohydride	²Π	C_∞v
178	HSe^-	selenium monohydride anion	¹Σ	C_∞v
179	HSe⁺	selenium monohydride cation	³Σ	C_∞v
180	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
181	H₂O	Water	¹A₁	C_2v
182	H₂O^-	water anion	²A₁	C_2v
183	H₂O^-	water anion	²A^'	C_s
184	H₂O⁺	water cation	²B₁	C_2v
185	HDO	Water-d1	¹A₁	C_2v
186	H₂S	Hydrogen sulfide	¹A₁	C_2v
187	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
188	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
189	H₂Se	Hydrogen selenide	¹A₁	C_2v
190	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
191	H₃O⁺	hydronium cation	¹A₁	C_3v
192	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
193	F	Fluorine atom	²P	K_h
194	F^-	Fluorine atom anion	¹S	K_h
195	F⁺	Fluorine atom cation	³S	K_h
196	F⁺	Fluorine atom cation	¹D	K_h
197	Cl	Chlorine atom	²P	K_h
198	Cl^-	Chlorine atom anion	¹S	K_h
199	Cl⁺	Chlorine atom cation	³P	K_h
200	Cl⁺	Chlorine atom cation	¹D	K_h
201	Br	Bromine atom	²P	K_h
202	Br^-	Bromine atom anion	¹S	K_h
203	Br⁺	Bromine atom cation	³P	K_h
204	DF	Hydrofluoric acid-d	¹Σ	C_∞v
205	HF	Hydrogen fluoride	¹Σ	C_∞v
206	HF^-	hydrogen fluoride anion	²Σ	C_∞v
207	HF⁺	hydrogen fluoride cation	²Π	C_∞v
208	HCl	Hydrogen chloride	¹Σ	C_∞v
209	HCl^-	hydrogen chloride anion	²Σ	C_∞v
210	HCl⁺	hydrogen chloride cation	²Π	C_∞v
211	HBr	hydrogen bromide	¹Σ	C_∞v
212	HBr^-	hydrogen bromide anion	²Σ	C_∞v
213	HBr⁺	hydrogen bromide cation	²Π	C_∞v
214	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
215	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
216	Ne	Neon atom	¹S	K_h
217	Ne	Neon atom
218	Ne^-	Neon atom anion	²S	K_h
219	Ne⁺	Neon atom cation	²P	K_h
220	Ar	Argon atom	¹S	K_h
221	Ar^-	Argon atom anion	²S	K_h
222	Ar⁺	Argon atom cation	²P	K_h
223	Kr	Krypton atom	¹S	K_h
224	Kr⁺	Krypton cation	²P	K_h
225	HeLi⁺	Helium Lithium cation
226	NeH	neon hydrogen	²Σ	C_∞v
227	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
228	ArH⁺	Argon hydride cation	¹Σ	C_∞v
229	KrH⁺	Protonated Krypton	¹Σ	C_∞v
230	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
231	Li₂	Lithium diatomic	¹Σ_g	D_∞v
232	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
233	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
234	NaLi	lithium sodium	¹Σ	C_∞v
235	Na₂	Sodium diatomic	¹Σ_g	D_∞h
236	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
237	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
238	LiBe	Lithium Beryllium	²Σ	C_∞v
239	LiMg	Lithium magnesium	²Σ	C_∞v
240	NaBe	Sodium Beryllium	²Σ	C_∞v
241	NaMg	Sodium Magnesium	²Σ	C_∞v
242	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
243	Be₂	Beryllium diatomic	³Π_g	D_∞h
244	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
245	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
246	BeMg	Beryllium Magnesium	¹Σ	C_∞v
247	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
248	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
249	LiB	Lithium boride	³Π	C_∞v
250	LiAl	Lithium Aluminum
251	NaAl	Sodium aluminum	¹Σ	C_∞v
252	BeB	Beryllium monoboride	²Π	C_∞v
253	B₂	Boron diatomic	³Σ_g	D_∞h
254	B₂	Boron diatomic	¹Σ_g	D_∞h
255	B₂	Boron diatomic	⁵Σ_u	D_∞h
256	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
257	B₂⁺	Boron diatomic cation	²Π	D_∞h
258	BAl	Boron Aluminum	³Σ	C_∞v
259	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
260	BGa	Boron Gallium	³Σ	C_∞v
261	AlGa	Aluminum Gallium	³Σ	C_∞v
262	AlGa	Aluminum Gallium	¹Σ	C_∞v
263	Ga₂	Gallium diatomic	³P_iu
264	HBBH	Diborane(2)	³Σ_G	D_∞h
265	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
266	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
267	B₂H₆	Diborane	¹A_g	D_2h
268	B₂H₆⁺	Diborane cation
269	Al₂H₆	dialane	¹A_G	D_2h
270	Ga₂H₆	digallane	¹A_G	D_2h
271	LiC	Lithium Carbide	⁴Σ	C_∞v
272	BeC	Beryllium Carbide	³Σ^-	C_∞v
273	BeC	Beryllium Carbide
274	CaC	Calcium monocarbide
275	BC	boron monocarbide	⁴Σ^-	C_∞v
276	BC^-	boron monocarbide anion	³Π_u	C_∞v
277	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
278	BC⁺	boron monocarbide cation	¹Σ	C_∞v
279	AlC	Aluminum carbide	⁴Σ	C_∞v
280	BSi	Boron silicide	⁴Σ	C_∞v
281	BSi	Boron silicide	²Σ	C_∞v
282	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
283	C₂	Carbon diatomic	³Σ_g^-
284	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
285	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
286	C₂⁺	carbon diatomic cation	²Π	D_∞h
287	SiC	silicon monocarbide	³Σ	C_∞v
288	SiC	silicon monocarbide	¹Σ	C_∞v
289	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
290	Si₂	Silicon diatomic	¹Σ_g	D_∞h
291	GeC	Germanium monocarbide	¹Σ	C_∞v
292	GeC	Germanium monocarbide
293	SiGe	Silicon Germanium
294	Ge₂	Germanium diatomic	³Σ_g	D_∞h
295	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
296	C₂H	Ethynyl radical	²Σ	C_∞v
297	C₂H^-	Ethynyl anion	¹Σ	C_∞v
298	C₂H₂	Acetylene	¹Σ_g	D_∞h
299	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
300	C₂H₂⁺	acetylene cation
301	CCH₂	vinylidene	³B₂	C_2v
302	H₂CC^-	vinylidene anion
303	HCCH^-	acetylene anion
304	HCCH^-	acetylene anion
305	Si₂H₂	disilyne
306	Si₂H₂	disilyne
307	Si₂H₂	disilyne
308	Si₂H₂	disilyne
309	CH₃Li	methyl lithium	¹A₁	C_3v
310	CH₂BH	methyleneborane	¹A₁	C_2v
311	C₂H₃	vinyl	²A^'	C_s
312	C₂H₃^-	vinyl anion	¹A^'	C_s
313	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
314	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
315	C₂H₄	Ethylene	¹A_g	D_2h
316	C₂H₄⁺	Ethylene cation	²B₃	D₂
317	Si₂H₄	Disilene
318	Si₂H₄	Disilene
319	Si₂H₄	Disilene
320	CH₃BH₂	methylborane	¹A^'	C_s
321	C₂H₅	Ethyl radical	²A^'	C_s
322	C₂H₅^-	Ethyl anion	¹A^'	C_s
323	C₂H₆	Ethane	¹A_1g	D_3d
324	C₂H₆	Ethane	¹A₁^'	D_3h
325	C₂H₆⁺	ethane cation	²B_g	C_2h
326	Si₂H₆	disilane	¹E_u	D_3d
327	C₂H₇⁺	Ethane, protonated	¹A	C₂
328	LiN	Lithium Nitride	³Σ	C_∞v
329	LiN	Lithium Nitride	¹Σ	C_∞v
330	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
331	LiP	Lithium monophosphide
332	LiP	Lithium monophosphide
333	BeN	Beryllium mononitride	⁴Σ	C_∞v
334	BeN	Beryllium mononitride	²Π	C_∞v
335	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
336	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
337	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
338	MgN	Magnesium Nitride
339	MgN	Magnesium Nitride
340	BN^-	boron nitride anion	²Σ	C_∞v
341	BP	Boron monophosphide	³Π	C_∞v
342	BP	Boron monophosphide	¹Σ	C_∞v
343	AlP	Aluminum monophosphide	³Σ	C_∞v
344	AlP	Aluminum monophosphide	³Π	C_∞v
345	AlP	Aluminum monophosphide	¹Σ	C_∞v
346	GaN	Gallium mononitride	³Π	C_∞v
347	GaN	Gallium mononitride	¹Σ	C_∞v
348	GaP	Gallium monophosphide	³Σ	C_∞v
349	GaP	Gallium monophosphide	¹Σ	C_∞v
350	GaAs	Gallium arsenide	³Π
351	GaAs	Gallium arsenide	¹Σ
352	BN	boron nitride	³Π	C_∞v
353	BN	boron nitride	¹Σ	C_∞v
354	BN⁺	boron nitride cation	²Π	C_∞v
355	AlN	Aluminum nitride	¹Σ	C_∞v
356	CN	Cyano radical	²Σ	C_∞v
357	CN^-	cyanide anion	¹Σ	C_∞v
358	CN⁺	Cyano cation	¹Σ	C_∞v
359	SiP	Silicon monophosphide	²Π	C_∞v
360	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
361	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
362	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
363	N₂	Nitrogen diatomic
364	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
365	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
366	PN	Phosphorus mononitride	¹Σ	C_∞v
367	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
368	AsN	Arsenic mononitride	¹Σ	C_∞v
369	AsP	Arsenic monophosphide	¹Σ	C_∞v
370	HCN	Hydrogen cyanide	¹Σ	C_∞v
371	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
372	HNC⁺	hydrogen isocyanide cation
373	HCP⁺	Phosphaethyne cation
374	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
375	LiNH₂	lithium amide
376	HBNH	Boranimine	¹Σ	C_∞v
377	CNH₂	Aminomethylidyne radical	²B₂	C_2v
378	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
379	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
380	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
381	HCNH	methyleneazane	²A^'	CS cis
382	HCNH	methyleneazane	²A^'	CS trans
383	H₂NN	Isodiazene
384	N₂H₂	(E)-diazene	¹A_g	C_2h
385	N₂H₂	(Z)-Diazene	¹A₁	C_2v
386	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
387	CH₂NH	Methanimine	¹A^'	C_s
388	CH₂NH⁺	Methanimine cation
389	CHNH₂	aminomethylene
390	CHNH₂⁺	Aminocarbene cation
391	CH₂PH	Phosphaethene	¹A^'	C_s
392	BH₂NH₂	Boranamine
393	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
394	N₂H₄	Hydrazine	¹A	C₂
395	N₂H₄⁺	hydrazine cation	²A_G	C_2h
396	CH₃NH₂	methyl amine	¹A^'	C_s
397	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
398	SiH₃NH₂	Silane, amino
399	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
400	BH₃PH₃	borane phosphine
401	BH₃NH₃	borane ammonia	¹A₁	C_3v
402	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
403	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
404	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
405	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
406	N₂H₇⁺	ammonia ammonium dimer
407	LiO	lithium oxide	²Σ	C_∞v
408	LiO^-	lithium oxide anion	¹Σ	C_∞v
409	LiO^-	lithium oxide anion	³Σ	C_∞v
410	LiO⁺	lithium oxide cation	³Σ	C_∞v
411	LiO⁺	lithium oxide cation	¹Σ	C_∞v
412	LiS	Lithium monosulfide	²Π	C_∞v
413	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
414	NaO	sodium monoxide	²Σ	C_∞v
415	NaO^-	sodium oxide anion	¹Σ	C_∞v
416	NaO⁺	sodium oxide cation	³Σ	C_∞v
417	NaS	Sodium sulfide	²Π	C_∞v
418	LiSe	Lithium monoselenide
419	BeO	beryllium oxide	¹Σ	C_∞v
420	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
421	CaO	Calcium monoxide	¹Σ	C_∞v
422	BO	boron monoxide	²Σ	C_∞v
423	BO^-	boron monoxide anion	¹Σ	C_∞v
424	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
425	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
426	ScO	Scandium monoxide	²Σ	C_∞v
427	GaO	Gallium monoxide	²Σ	C_∞v
428	GaS	Gallium monosulfide
429	BO⁺	boron monoxide cation	¹Σ	C_∞v
430	CO	Carbon monoxide	¹Σ	C_∞v
431	CO	Carbon monoxide	³Π	C_∞v
432	CO^-	carbon monoxide anion	²Π	C_∞v
433	CO⁺	carbon monoxide cation	²Σ	C_∞v
434	SiO	Silicon monoxide	¹Σ	C_∞v
435	SiS	silicon monosulfide	¹Σ	C_∞v
436	TiO	Titanium monoxide	³Δ	C_∞v
437	CSe	Carbon monoselenide	¹Σ	C_∞v
438	GeO	Germanium monoxide	¹Σ	C_∞v
439	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
440	GeS	Germanium monosulfide	¹Σ	C_∞v
441	SiSe	Silicon Monoselenide
442	SiSe⁺	Silicon Monoselenide cation
443	GeSe	Germanium monoselenide
444	NO	Nitric oxide	²Π	C_∞v
445	NO^-	nitric oxide anion	³Σ	C_∞v
446	NO^-	nitric oxide anion	¹Δ	C_∞v
447	NO⁺	nitric oxide cation	¹Σ	C_∞v
448	NS	Mononitrogen monosulfide	²Π	C_∞v
449	NS^-	nitrogen sulfide anion	³Σ	C_∞v
450	PO	Phosphorus monoxide	²Π	C_∞v
451	PS	phosphorus sulfide	²Σ	C_∞v
452	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
453	VO	Vanadium monoxide	⁴Σ^-
454	NSe	Nitrogen monoselenide	²Π	C_∞v
455	AsS	Arsenic monosulfide	²Π	C_∞v
456	PSe	Phosphorus monoselenide	²Π	C_∞v
457	AsSe	Arsenic monoselenide	²Π	C_∞v
458	O₂	Oxygen diatomic	³Σ_g	D_∞h
459	O₂	Oxygen diatomic	¹Δ_g	D_∞h
460	O₂^-	oxygen diatomic anion	²Π	D_∞h
461	O₂^--	dioxygen dianion
462	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
463	SO	Sulfur monoxide	³Σ	C_∞v
464	SO	Sulfur monoxide	¹Σ	C_∞v
465	SO⁺	sulfur monoxide cation	²Π	C_∞v
466	S₂	Sulfur diatomic	³Σ_g	D_∞h
467	S₂	Sulfur diatomic	¹Σ	D_∞h
468	SeO	Selenium monoxide	³Σ	C_∞v
469	SeO	Selenium monoxide	¹?	C_∞v
470	Se₂	Selenium diatomic	³Σ_g	D_∞h
471	LiOH	lithium hydroxide	¹Σ	C_∞v
472	BeOH	beryllium monohydroxide	²A^'	C_s
473	BeOH	beryllium monohydroxide	²Σ	C_∞v
474	HBO	Boron hydride oxide	¹Σ	C_∞v
475	HBS	hydrogen boron sulfide	¹Σ	C_∞v
476	COH	Hydroxymethylidyne
477	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
478	HCO	Formyl radical	²A^'	C_s
479	HCO^-	formyl anion	¹A^'	C_s
480	HCO⁺	Formyl cation	¹Σ	C_∞v
481	HNO	Nitrosyl hydride	¹A^'	C_s
482	HNO^-	Nitrosyl hydride anion	²A^"	C_s
483	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
484	NOH	Hydroxyimidogen	³A^"	C_s
485	NOH⁺	O-protonated nitric oxide	²A^'	C_s
486	HO₂	Hydroperoxy radical	²A^"	C_s
487	HO₂⁺	Hydroperoxy cation	³A^"	C_s
488	HSO⁺	Sulfur Monoxide, S-protonated
489	SOH	Sulfur Hydroxide
490	SOH⁺	Sulfur Monoxide, protonated
491	HS₂	Thiosulfeno radical	²A^"	C_s
492	H₂CO	Formaldehyde	¹A₁	C_2v
493	H₂CO^-	formaldehyde anion	²A^'	C_s
494	H₂CO^-	formaldehyde anion
495	H₂CO⁺	formaldehyde cation	²B₂	C_2v
496	HOCH	hydroxycarbene	¹A^'	CS trans
497	HOCH	hydroxycarbene	¹A^'	CS cis
498	H₂CS	Thioformaldehyde	¹A₁	C_2v
499	H₂CS^-	thioformaldehyde anion
500	H₂CS^-	thioformaldehyde anion

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

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

Na⁺

Sodium atom cation

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 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

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom 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

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

100

CH₂

Methylene

¹A₁

C_2v

101

CH₂^-

methylene anion

²B₁

C_2v

102

CH₂⁺

methylene cation

²A₁

C_2v

103

CH₂⁺

methylene cation

²Π

D_∞h

104

SiH₂

silicon dihydride

¹A₁

C_2v

105

SiH₂

silicon dihydride

³B₁

C_2v

106

GeH₂^-

germylene anion

²B₁

C_2v

107

CH₃

Methyl radical

²A₁

D_3h

108

CH₃^-

methyl anion

¹A₁

C_3v

109

CH₃⁺

methyl cation

¹A₁^'

D_3h

110

SiH₃

Silyl radical

²A₁

C_3v

111

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

112

GeH₃

Germyl radical

²A₁

C_3v

113

GeH₃⁺

germyl cation

¹A₁^'

D_3h

114

CD₄

methane-d4

¹A₁

T_d

115

CH₂D₂

methane-d2

¹A₁

C_2v

116

CH₃D

methane-d

¹A₁

C_3v

117

CH₄

Methane

¹A₁

T_d

118

CH₄^-

Methane anion

²A₁

T_d

119

CH₄^-

Methane anion

²A₁

C_3v

120

CHD₃

methane-d3

¹A₁

C_3v

121

SiH₂D₂

silane-d2

122

SiH₄

Silane

¹A₁

T_d

123

GeH₄

Germane

¹A₁

T_d

124

SiH₅⁺

Silane, protonated

125

Nitrogen atom

⁴S

K_h

126

Nitrogen atom

²D

K_h

127

N^-

Nitrogen atom anion

³S

K_h

128

N⁺

Nitrogen atom cation

³P

K_h

129

Phosphorus atom

⁴S

K_h

130

P^-

Phosphorus atom anion

³P

K_h

131

P⁺

Phosphorus atom cation

³P

K_h

132

Vanadium atom

⁴F

K_h

133

V⁺

Vanadium atom cation

⁵D

K_h

134

Arsenic atomic

⁴S

K_h

135

As⁺

Arsenic cation

³P

K_h

136

Imidogen

¹Σ⁺

C_∞v

137

NH^-

Imidogen anion

²Π

C_∞v

138

NH⁺

imidogen cation

²Π

C_∞v

139

phosphorus monohydride

³Σ^-

C_∞v

140

phosphorus monohydride

¹Δ

C_∞v

141

AsH

Arsenic monohydride

³Σ

C_∞v

142

AsH

Arsenic monohydride

¹Σ

C_∞v

143

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

144

NH₂

Amino radical

²B₁

C_2v

145

NH₂⁺

Amino cation

³B₁

C_2v

146

NH₂⁺

Amino cation

¹A₁

C_2v

147

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

148

NH₃

Ammonia

¹A₁

C_3v

149

NH₃^-

Ammonia anion

²A₁

C_3v

150

NH₃⁺

ammonia cation

²A₂^"

D_3h

151

PH₃

Phosphine

¹A₁

C_3v

152

PH₃⁺

Phosphine cation

²A₁

C_3v

153

AsH₃⁺

Arsine cation

²A₁

C_3v

154

AsH₄⁺

Arsonium

155

NH₄

Ammonium radical

156

NH₄⁺

ammonium cation

¹A₁

T_d

157

PH₄

Phosphoranyl radical

158

PH₄⁺

phosphonium cation

159

Oxygen atom

³S

K_h

160

O^-

Oxygen atom anion

²P

K_h

161

O⁺

Oxygen atom cation

⁴S

K_h

162

Sulfur atom

³P

K_h

163

Sulfur atom

164

S^-

Sulfur atom anion

²P

K_h

165

S⁺

Sulfur atom cation

⁴S

K_h

166

Selenium atom

³P

K_h

167

Se^-

Selenium atom anion

²P

K_h

168

Se⁺

Selenium atom cation

⁴S

K_h

169

Hydroxyl radical

²Π

C_∞v

170

OH^-

hydroxide anion

¹Σ

C_∞v

171

OH⁺

hydoxyl cation

³Σ

C_∞v

172

OH⁺

hydoxyl cation

¹Σ

C_∞v

173

Mercapto radical

²Π

C_∞v

174

HS^-

mercapto anion

¹Σ

C_∞v

175

HS⁺

sulfur monohydride cation

³Σ

C_∞v

176

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

177

HSe

Selenium monohydride

²Π

C_∞v

178

HSe^-

selenium monohydride anion

¹Σ

C_∞v

179

HSe⁺

selenium monohydride cation

³Σ

C_∞v

180

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

181

H₂O

Water

¹A₁

C_2v

182

H₂O^-

water anion

²A₁

C_2v

183

H₂O^-

water anion

²A^'

C_s

184

H₂O⁺

water cation

²B₁

C_2v

185

HDO

Water-d1

¹A₁

C_2v

186

H₂S

Hydrogen sulfide

¹A₁

C_2v

187

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

188

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

189

H₂Se

Hydrogen selenide

¹A₁

C_2v

190

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

191

H₃O⁺

hydronium cation

¹A₁

C_3v

192

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

193

Fluorine atom

²P

K_h

194

F^-

Fluorine atom anion

¹S

K_h

195

F⁺

Fluorine atom cation

³S

K_h

196

F⁺

Fluorine atom cation

¹D

K_h

197

Chlorine atom

²P

K_h

198

Cl^-

Chlorine atom anion

¹S

K_h

199

Cl⁺

Chlorine atom cation

³P

K_h

200

Cl⁺

Chlorine atom cation

¹D

K_h

201

Bromine atom

²P

K_h

202

Br^-

Bromine atom anion

¹S

K_h

203

Br⁺

Bromine atom cation

³P

K_h

204

Hydrofluoric acid-d

¹Σ

C_∞v

205

Hydrogen fluoride

¹Σ

C_∞v

206

HF^-

hydrogen fluoride anion

²Σ

C_∞v

207

HF⁺

hydrogen fluoride cation

²Π

C_∞v

208

HCl

Hydrogen chloride

¹Σ

C_∞v

209

HCl^-

hydrogen chloride anion

²Σ

C_∞v

210

HCl⁺

hydrogen chloride cation

²Π

C_∞v

211

HBr

hydrogen bromide

¹Σ

C_∞v

212

HBr^-

hydrogen bromide anion

²Σ

C_∞v

213

HBr⁺

hydrogen bromide cation

²Π

C_∞v

214

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

215

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

216

Neon atom

¹S

K_h

217

Neon atom

218

Ne^-

Neon atom anion

²S

K_h

219

Ne⁺

Neon atom cation

²P

K_h

220

Argon atom

¹S

K_h

221

Ar^-

Argon atom anion

²S

K_h

222

Ar⁺

Argon atom cation

²P

K_h

223

Krypton atom

¹S

K_h

224

Kr⁺

Krypton cation

²P

K_h

225

HeLi⁺

Helium Lithium cation

226

NeH

neon hydrogen

²Σ

C_∞v

227

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

228

ArH⁺

Argon hydride cation

¹Σ

C_∞v

229

KrH⁺

Protonated Krypton

¹Σ

C_∞v

230

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

231

Li₂

Lithium diatomic

¹Σ_g

D_∞v

232

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

233

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

234

NaLi

lithium sodium

¹Σ

C_∞v

235

Na₂

Sodium diatomic

¹Σ_g

D_∞h

236

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

237

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

238

LiBe

Lithium Beryllium

²Σ

C_∞v

239

LiMg

Lithium magnesium

²Σ

C_∞v

240

NaBe

Sodium Beryllium

²Σ

C_∞v

241

NaMg

Sodium Magnesium

²Σ

C_∞v

242

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

243

Be₂

Beryllium diatomic

³Π_g

D_∞h

244

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

245

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

246

BeMg

Beryllium Magnesium

¹Σ

C_∞v

247

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

248

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

249

LiB

Lithium boride

³Π

C_∞v

250

LiAl

Lithium Aluminum

251

NaAl

Sodium aluminum

¹Σ

C_∞v

252

BeB

Beryllium monoboride

²Π

C_∞v

253

B₂

Boron diatomic

³Σ_g

D_∞h

254

B₂

Boron diatomic

¹Σ_g

D_∞h

255

B₂

Boron diatomic

⁵Σ_u

D_∞h

256

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

257

B₂⁺

Boron diatomic cation

²Π

D_∞h

258

BAl

Boron Aluminum

³Σ

C_∞v

259

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

260

BGa

Boron Gallium

³Σ

C_∞v

261

AlGa

Aluminum Gallium

³Σ

C_∞v

262

AlGa

Aluminum Gallium

¹Σ

C_∞v

263

Ga₂

Gallium diatomic

³P_iu

264

HBBH

Diborane(2)

³Σ_G

D_∞h

265

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

266

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

267

B₂H₆

Diborane

¹A_g

D_2h

268

B₂H₆⁺

Diborane cation

269

Al₂H₆

dialane

¹A_G

D_2h

270

Ga₂H₆

digallane

¹A_G

D_2h

271

LiC

Lithium Carbide

⁴Σ

C_∞v

272

BeC

Beryllium Carbide

³Σ^-

C_∞v

273

BeC

Beryllium Carbide

274

CaC

Calcium monocarbide

275

boron monocarbide

⁴Σ^-

C_∞v

276

BC^-

boron monocarbide anion

³Π_u

C_∞v

277

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

278

BC⁺

boron monocarbide cation

¹Σ

C_∞v

279

AlC

Aluminum carbide

⁴Σ

C_∞v

280

BSi

Boron silicide

⁴Σ

C_∞v

281

BSi

Boron silicide

²Σ

C_∞v

282

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

283

C₂

Carbon diatomic

³Σ_g^-

284

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

285

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

286

C₂⁺

carbon diatomic cation

²Π

D_∞h

287

SiC

silicon monocarbide

³Σ

C_∞v

288

SiC

silicon monocarbide

¹Σ

C_∞v

289

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

290

Si₂

Silicon diatomic

¹Σ_g

D_∞h

291

GeC

Germanium monocarbide

¹Σ

C_∞v

292

GeC

Germanium monocarbide

293

SiGe

Silicon Germanium

294

Ge₂

Germanium diatomic

³Σ_g

D_∞h

295

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

296

C₂H

Ethynyl radical

²Σ

C_∞v

297

C₂H^-

Ethynyl anion

¹Σ

C_∞v

298

C₂H₂

Acetylene

¹Σ_g

D_∞h

299

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

300

C₂H₂⁺

acetylene cation

301

CCH₂

vinylidene

³B₂

C_2v

302

H₂CC^-

vinylidene anion

303

HCCH^-

acetylene anion

304

HCCH^-

acetylene anion

305

Si₂H₂

disilyne

306

Si₂H₂

disilyne

307

Si₂H₂

disilyne

308

Si₂H₂

disilyne

309

CH₃Li

methyl lithium

¹A₁

C_3v

310

CH₂BH

methyleneborane

¹A₁

C_2v

311

C₂H₃

vinyl

²A^'

C_s

312

C₂H₃^-

vinyl anion

¹A^'

C_s

313

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

314

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

315

C₂H₄

Ethylene

¹A_g

D_2h

316

C₂H₄⁺

Ethylene cation

²B₃

D₂

317

Si₂H₄

Disilene

318

Si₂H₄

Disilene

319

Si₂H₄

Disilene

320

CH₃BH₂

methylborane

¹A^'

C_s

321

C₂H₅

Ethyl radical

²A^'

C_s

322

C₂H₅^-

Ethyl anion

¹A^'

C_s

323

C₂H₆

Ethane

¹A_1g

D_3d

324

C₂H₆

Ethane

¹A₁^'

D_3h

325

C₂H₆⁺

ethane cation

²B_g

C_2h

326

Si₂H₆

disilane

¹E_u

D_3d

327

C₂H₇⁺

Ethane, protonated

¹A

C₂

328

LiN

Lithium Nitride

³Σ

C_∞v

329

LiN

Lithium Nitride

¹Σ

C_∞v

330

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

331

LiP

Lithium monophosphide

332

LiP

Lithium monophosphide

333

BeN

Beryllium mononitride

⁴Σ

C_∞v

334

BeN

Beryllium mononitride

²Π

C_∞v

335

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

336

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

337

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

338

MgN

Magnesium Nitride

339

MgN

Magnesium Nitride

340

BN^-

boron nitride anion

²Σ

C_∞v

341

Boron monophosphide

³Π

C_∞v

342

Boron monophosphide

¹Σ

C_∞v

343

AlP

Aluminum monophosphide

³Σ

C_∞v

344

AlP

Aluminum monophosphide

³Π

C_∞v

345

AlP

Aluminum monophosphide

¹Σ

C_∞v

346

GaN

Gallium mononitride

³Π

C_∞v

347

GaN

Gallium mononitride

¹Σ

C_∞v

348

GaP

Gallium monophosphide

³Σ

C_∞v

349

GaP

Gallium monophosphide

¹Σ

C_∞v

350

GaAs

Gallium arsenide

³Π

351

GaAs

Gallium arsenide

¹Σ

352

boron nitride

³Π

C_∞v

353

boron nitride

¹Σ

C_∞v

354

BN⁺

boron nitride cation

²Π

C_∞v

355

AlN

Aluminum nitride

¹Σ

C_∞v

356

Cyano radical

²Σ

C_∞v

357

CN^-

cyanide anion

¹Σ

C_∞v

358

CN⁺

Cyano cation

¹Σ

C_∞v

359

SiP

Silicon monophosphide

²Π

C_∞v

360

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

361

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

362

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

363

N₂

Nitrogen diatomic

364

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

365

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

366

Phosphorus mononitride

¹Σ

C_∞v

367

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

368

AsN

Arsenic mononitride

¹Σ

C_∞v

369

AsP

Arsenic monophosphide

¹Σ

C_∞v

370

HCN

Hydrogen cyanide

¹Σ

C_∞v

371

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

372

HNC⁺

hydrogen isocyanide cation

373

HCP⁺

Phosphaethyne cation

374

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

375

LiNH₂

lithium amide

376

HBNH

Boranimine

¹Σ

C_∞v

377

CNH₂

Aminomethylidyne radical

²B₂

C_2v

378

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

379

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

380

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

381

HCNH

methyleneazane

²A^'

CS cis

382

HCNH

methyleneazane

²A^'

CS trans

383

H₂NN

Isodiazene

384

N₂H₂

(E)-diazene

¹A_g

C_2h

385

N₂H₂

(Z)-Diazene

¹A₁

C_2v

386

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

387

CH₂NH

Methanimine

¹A^'

C_s

388

CH₂NH⁺

Methanimine cation

389

CHNH₂

aminomethylene

390

CHNH₂⁺

Aminocarbene cation

391

CH₂PH

Phosphaethene

¹A^'

C_s

392

BH₂NH₂

Boranamine

393

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

394

N₂H₄

Hydrazine

¹A

C₂

395

N₂H₄⁺

hydrazine cation

²A_G

C_2h

396

CH₃NH₂

methyl amine

¹A^'

C_s

397

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

398

SiH₃NH₂

Silane, amino

399

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

400

BH₃PH₃

borane phosphine

401

BH₃NH₃

borane ammonia

¹A₁

C_3v

402

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

403

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

404

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

405

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

406

N₂H₇⁺

ammonia ammonium dimer

407

LiO

lithium oxide

²Σ

C_∞v

408

LiO^-

lithium oxide anion

¹Σ

C_∞v

409

LiO^-

lithium oxide anion

³Σ

C_∞v

410

LiO⁺

lithium oxide cation

³Σ

C_∞v

411

LiO⁺

lithium oxide cation

¹Σ

C_∞v

412

LiS

Lithium monosulfide

²Π

C_∞v

413

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

414

NaO

sodium monoxide

²Σ

C_∞v

415

NaO^-

sodium oxide anion

¹Σ

C_∞v

416

NaO⁺

sodium oxide cation

³Σ

C_∞v

417

NaS

Sodium sulfide

²Π

C_∞v

418

LiSe

Lithium monoselenide

419

BeO

beryllium oxide

¹Σ

C_∞v

420

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

421

CaO

Calcium monoxide

¹Σ

C_∞v

422

boron monoxide

²Σ

C_∞v

423

BO^-

boron monoxide anion

¹Σ

C_∞v

424

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

425

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

426

ScO

Scandium monoxide

²Σ

C_∞v

427

GaO

Gallium monoxide

²Σ

C_∞v

428

GaS

Gallium monosulfide

429

BO⁺

boron monoxide cation

¹Σ

C_∞v

430

Carbon monoxide

¹Σ

C_∞v

431

Carbon monoxide

³Π

C_∞v

432

CO^-

carbon monoxide anion

²Π

C_∞v

433

CO⁺

carbon monoxide cation

²Σ

C_∞v

434

SiO

Silicon monoxide

¹Σ

C_∞v

435

SiS

silicon monosulfide

¹Σ

C_∞v

436

TiO

Titanium monoxide

³Δ

C_∞v

437

CSe

Carbon monoselenide

¹Σ

C_∞v

438

GeO

Germanium monoxide

¹Σ

C_∞v

439

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

440

GeS

Germanium monosulfide

¹Σ

C_∞v

441

SiSe

Silicon Monoselenide

442

SiSe⁺

Silicon Monoselenide cation

443

GeSe

Germanium monoselenide

444

Nitric oxide

²Π

C_∞v

445

NO^-

nitric oxide anion

³Σ

C_∞v

446

NO^-

nitric oxide anion

¹Δ

C_∞v

447

NO⁺

nitric oxide cation

¹Σ

C_∞v

448

Mononitrogen monosulfide

²Π

C_∞v

449

NS^-

nitrogen sulfide anion

³Σ

C_∞v

450

Phosphorus monoxide

²Π

C_∞v

451

phosphorus sulfide

²Σ

C_∞v

452

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

453

Vanadium monoxide

⁴Σ^-

454

NSe

Nitrogen monoselenide

²Π

C_∞v

455

AsS

Arsenic monosulfide

²Π

C_∞v

456

PSe

Phosphorus monoselenide

²Π

C_∞v

457

AsSe

Arsenic monoselenide

²Π

C_∞v

458

O₂

Oxygen diatomic

³Σ_g

D_∞h

459

O₂

Oxygen diatomic

¹Δ_g

D_∞h

460

O₂^-

oxygen diatomic anion

²Π

D_∞h

461

O₂^--

dioxygen dianion

462

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

463

Sulfur monoxide

³Σ

C_∞v

464

Sulfur monoxide

¹Σ

C_∞v

465

SO⁺

sulfur monoxide cation

²Π

C_∞v

466

S₂

Sulfur diatomic

³Σ_g

D_∞h

467

S₂

Sulfur diatomic

¹Σ

D_∞h

468

SeO

Selenium monoxide

³Σ

C_∞v

469

SeO

Selenium monoxide

¹?

C_∞v

470

Se₂

Selenium diatomic

³Σ_g

D_∞h

471

LiOH

lithium hydroxide

¹Σ

C_∞v

472

BeOH

beryllium monohydroxide

²A^'

C_s

473

BeOH

beryllium monohydroxide

²Σ

C_∞v

474

HBO

Boron hydride oxide

¹Σ

C_∞v

475

HBS

hydrogen boron sulfide

¹Σ

C_∞v

476

COH

Hydroxymethylidyne

477

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

478

HCO

Formyl radical

²A^'

C_s

479

HCO^-

formyl anion

¹A^'

C_s

480

HCO⁺

Formyl cation

¹Σ

C_∞v

481

HNO

Nitrosyl hydride

¹A^'

C_s

482

HNO^-

Nitrosyl hydride anion

²A^"

C_s

483

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

484

NOH

Hydroxyimidogen

³A^"

C_s

485

NOH⁺

O-protonated nitric oxide

²A^'

C_s

486

HO₂

Hydroperoxy radical

²A^"

C_s

487

HO₂⁺

Hydroperoxy cation

³A^"

C_s

488

HSO⁺

Sulfur Monoxide, S-protonated

489

SOH

Sulfur Hydroxide

490

SOH⁺

Sulfur Monoxide, protonated

491

HS₂

Thiosulfeno radical

²A^"

C_s

492

H₂CO

Formaldehyde

¹A₁

C_2v

493

H₂CO^-

formaldehyde anion

²A^'

C_s

494

H₂CO^-

formaldehyde anion

495

H₂CO⁺

formaldehyde cation

²B₂

C_2v

496

HOCH

hydroxycarbene

¹A^'

CS trans

497

HOCH

hydroxycarbene

¹A^'

CS cis

498

H₂CS

Thioformaldehyde

¹A₁

C_2v

499

H₂CS^-

thioformaldehyde anion

500

H₂CS^-

thioformaldehyde anion

501

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

502

H₂CSe

Selenoformaldehyde

503

H₂NO

nitroxide

²B₁

C_2v

504

H₂NO

nitroxide

²A^'

C_s

505

H₂O₂

Hydrogen peroxide

¹A

C₂

506

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

507

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

508

H₂OO

water oxide

509

HOSH

hydrogen thioperoxide

510

H₂S₂

Disulfane

¹A

C₂

511

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

512

H₂Se₂

hydrogen diselenide

513

CH₂OH

Hydroxymethyl radical

²A

C₁

514

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

515

CH₃O^-

methoxy anion

¹A₁

C_3v

516

CH₃O⁺

Methoxy cation

³A₁

C_3v

517

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

518

NH₂OH

hydroxylamine

¹A^'

C_s

519

NH₂OH⁺

Hydroxylamine cation

520

NH₃O

Ammonia Oxide

¹A₁

C_3v

521

H₂POH

Phosphinous acid

¹A₁^'

CS trans

522

H₂POH

Phosphinous acid

¹A₁^'

CS cis

523

H₃PO

Phosphine oxide

¹A₁

C_3v

524

NH₂SH

Thiohydroxylamine

525

CH₃OH

Methyl alcohol

¹A^'

C_s

526

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

527

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

528

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

529

CH₃SH

Methanethiol

¹A^'

C_s

530

CH₃SH⁺

Methanethiol cation

²A^"

C_s

531

SiH₃OH

silanol

532

NH₂OH₂⁺

protonated hydroxylamine

533

NH₃OH⁺

N-protonated hydroxylamine

534

H₂OH₂O

water dimer

¹A^'

C_s

535

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

536

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

537

LiF

lithium fluoride

¹Σ

C_∞v

538

LiCl

lithium chloride

¹Σ

C_∞v

539

LiCl^-

lithium chloride anion

²Σ

C_∞v

540

LiCl⁺

lithium chloride cation

²Π

C_∞v

541

NaF

sodium fluoride

¹Σ

C_∞v

542

NaF^-

sodium fluoride anion

²Σ

C_∞v

543

NaF⁺

sodium fluoride cation

²Σ

C_∞v

544

NaCl

Sodium Chloride

¹Σ

C_∞v

545

NaCl⁺

sodium chloride cation

²Π

C_∞v

546

LiBr

Lithium Bromide

¹Σ

C_∞v

547

LiF^-

lithium fluoride anion

²Σ

C_∞v

548

LiF⁺

lithium fluoride cation

²Π

C_∞v

549

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

550

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

551

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

552

ZnF

Zinc monofluoride

²Σ

C_∞v

553

CaBr

Calcium monobromide

554

Boron monofluoride

¹Σ

C_∞v

555

BF^-

Boron monofluoride anion

²Π

C_∞v

556

BF⁺

Boron monofluoride cation

²Σ

C_∞v

557

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

558

AlCl

Aluminum monochloride

¹Σ

C_∞v

559

ScF

Scandium monofluoride

¹Σ

C_∞v

560

BBr

Boron monobromide

¹Σ

C_∞v

561

GaF

Gallium monofluoride

¹Σ

C_∞v

562

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

563

AlBr

Aluminum monobromide

564

GaCl

Gallium monochloride

¹Σ_G

C_∞v

565

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

566

GaBr

Gallium monobromide

567

Fluoromethylidyne

²Π

C_∞v

568

CF^-

carbon monofluoride anion

¹Σ

C_∞v

569

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

570

SiF

silicon monofluoride

²Π

C_∞v

571

SiF^-

silicon monofluoride anion

³Σ

C_∞v

572

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

573

SiCl

Clorosilylidyne

²Π

C_∞v

574

CBr

Carbon monobromide

²Π

C_∞v

575

GeF

Germanium monofluoride

²Π

C_∞v

576

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

577

GeCl

Germanium monochloride

²Π

C_∞v

578

GeCl⁺

Germanium monochloride cation

579

SiBr

Silicon monobromide

²Π

C_∞v

580

SiBr⁺

Silicon monobromide cation

581

nitrogen fluoride

¹Σ

C_∞v

582

NF^-

nitrogen monofluorine anion

²Π

C_∞v

583

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

584

NCl

nitrogen monochloride

³Σ

C_∞v

585

NCl

nitrogen monochloride

¹Σ

C_∞v

586

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

587

phosphorus monofluoride

¹Δ

C_∞v

588

AsF

Arsenic monofluoride

³Σ

C_∞v

589

AsF

Arsenic monofluoride

¹Δ

C_∞v

590

NBr

nitrogen monobromide

³Σ^-

C_∞v

591

AsCl

Arsenic monochloride

³Σ

C_∞v

592

PBr

Phosphorus monobromide

593

Oxygen monofluoride

²Π

C_∞v

594

FO^-

flourine oxide anion

¹Σ

C_∞v

595

FO⁺

fluorine monoxide cation

³Σ

C_∞v

596

ClO

Monochlorine monoxide

²Π

C_∞v

597

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

598

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

599

Monosulfur monofluoride

²Π

C_∞v

600

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

601

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

602

SCl

sulfur monochloride

²Π

C_∞v

603

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

604

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

605

BrO

Bromine monoxide

²Π

C_∞v

606

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

607

BrO⁺

Bromine monoxide cation

608

SeF

Selenium monofluoride

²Π

C_∞v

609

SBr

Sulfur monobromide radical

610

SBr⁺

Sulfur monobromide cation

611

SeCl

Selenium monochloride

²Π

C_∞v

612

SeBr

Selenium monobromide

613

BrCl

Bromine monochloride

¹Σ

C_∞v

614

F₂

Fluorine diatomic

¹Σ_g

D_∞h

615

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

616

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

617

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

618

ClF⁺

clorine monofluoride cation

²Π

C_∞v

619

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

620

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

621

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

622

BrF

Bromine monofluoride

¹Σ

C_∞v

623

Br₂

Bromine diatomic

¹Σ_g

D_∞h

624

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

625

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

626

HCF

Fluoromethylene

¹A^'

C_s

627

HCF

Fluoromethylene

³A^"

C_s

628

HCCl

Chloromethylene

¹A^'

C_s

629

HCCl

Chloromethylene

³A^"

C_s

630

HSiF

fluorosilylene

631

HSiCl

Chlorosilylene

632

HSiBr

monobromosilylene

633

CHBr

bromomethylene

¹A^'

C_s

634

CHBr

bromomethylene

³A^"

C_s

635

HOF

Hypofluorous acid

¹A^'

C_s

636

HOCl

hypochlorous acid

¹A^'

C_s

637

HOCl⁺

hypochlorous acid cation

638

HOBr

Hypobromous acid

¹A^'

C_s

639

HOBr⁺

Hypobromous acid cation

²A^"

C_s

640

F₂H⁺

Fluorine, protonated

¹A^'

C_s

641

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

642

ClFH⁺

Chlorine fluoride, F-protonated

643

FClH⁺

Chlorine fluoride, Cl-protonated

644

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

645

CH₂Br

bromomethyl radical

646

CH₂F

fluoromethyl radical

²A

C_s

647

CH₂F⁺

fluoromethyl cation

648

CH₂Cl⁺

chloromethyl cation

649

CH₂Cl

chloromethyl radical

²A^'

C_s

650

CH₂Cl

chloromethyl radical

²B₁

C_2v

651

NH₂F

monofluoroamine

¹A^'

C_s

652

NH₂Cl

chloramine

¹A^'

C_s

653

CH₃F⁺

methyl fluoride cation

654

CD₃F

methylfluoride-d3

¹A₁

C_3v

655

CH₃F

Methyl fluoride

¹A₁

C_3v

656

CD₃Cl

methyl chloride d3

¹A₁

C_3v

657

CH₃Cl

Methyl chloride

¹A₁

C_3v

658

CH₃Cl⁺

Methyl chloride cation

659

SiH₃F

monofluorosilane

¹A₁

C_3v

660

SiH₃Cl

chlorosilane

¹A₁

C₁

661

CH₃Br

methyl bromide

¹A₁

C_3v

662

GeH₃F

monofluorogermane

663

GeH₃Cl

monochlorogermane

664

NH₃Cl⁺

protonated monochloroammonia

665

CH₃ClH⁺

methyl chloride, protonated

666

NH₄Cl

Ammonium chloride

667

LiNe⁺

Lithium Neon cation

668

Ne₂

Neon diatomic

¹Σ_g

D_∞h

669

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

670

Ar₂

Argon diatomic

¹S_g

D_∞h

671

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

672

Li₃

Lithium trimer

²B₂

C_2v

673

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

674

C₃

carbon trimer

¹Σ_g

D_∞h

675

C₃

carbon trimer

¹A₁

C_2v

676

SiC₂

Silicon dicarbide

677

C₃H₄

cyclopropene

¹A₁

C_2v

678

CH₂CCH₂

allene

¹A₁

D_2d

679

CH₃CCH

propyne

¹A^'

C_3v

680

C₃H₅

Allyl radical

²A₂

C_2v

681

CH₂CHCH₃

Propene

¹A^'

C_s

682

C₃H₇

n-Propyl radical

²A^"

C₁

683

C₃H₇⁺

cyclopropane, protonated

684

CH₃CHCH₃

Isopropyl radical

²A

C₂

685

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

686

C₃H₈

Propane

¹A₁

C_2v

687

Si₃H₈

trisilane

688

LiCN

lithium cyanide

¹Σ

C*V LiCN

689

LiCN

lithium cyanide

¹A^'

C_s

690

LiCN

lithium cyanide

¹Σ

C*V LiNC

691

NaCN

Sodium Cyanide

¹Σ

C_∞v

692

NaCN

Sodium Cyanide

¹A

C_s

693

NaCN

Sodium Cyanide

¹Σ

C_∞v

694

ZnCN

Zinc monocyanide

²Σ

C_∞v

695

ZnNC

Zinc isocyanide

²Σ

C_∞v

696

AlCN

Aluminum monocyanide

697

AlNC

Aluminum isocyanide

698

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

699

CNN

Diazocarbene

700

NCN

Cyanoimidogen

³Σ_g

D_∞h

701

NCN

Cyanoimidogen

¹Σ_g

D_∞h

702

N₃

azide radical

²Π_g

D_∞h

703

N₃⁺

azide cation

³Σ_g

D_∞h

704

N₃⁺

azide cation

³Σ

C_∞v

705

HN₃

hydrogen azide

¹A^'

C_s

706

HN₃⁺

Hydrazoic acid cation

707

HNCNH

diiminomethane

¹A

C₂

708

HNNNH⁺

1,2-Triazadienium

709

NH₂NN⁺

hydrazoic acid, protonated

710

CH₃CN

Acetonitrile

¹A₁

C_3v

711

HCNCH₂⁺

2H-Azirine cation

712

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

713

NH₂CNH⁺

cyanamide, cn protonated

714

NH₃CN⁺

cyanamide, amine protonated

715

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

716

CH₃CH₂NH₂

Ethylamine

717

Li₂O

dilithium oxide

¹Σ_g

D_∞h

718

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

719

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

720

Li₂S

dilithium sulfide

¹A₁

C_2v

721

Na₂O

disodium monoxide

¹Σ_g

Linear

722

Na₂O

disodium monoxide

¹A₁

C_2v

723

Na₂S

Sodium sulfide

724

Na₂S

Sodium sulfide

725

LiO₂

Lithium dioxide

726

NaO₂

Sodium superoxide

727

CCO

Dicarbon monoxide

³Σ

C_∞v

728

CCO

Dicarbon monoxide

¹Π

C_∞v

729

NCO

isocyanato radical

²Π

C_∞v

730

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

731

N₂O

Nitrous oxide

¹Σ

C_∞v

732

N₂O^-

Nitrous oxide anion

²A^'

C_s

733

NNS

Nitrogen sulfide

¹Σ

C_∞v

734

CO₂

Carbon dioxide

¹Σ_g

D_∞h

735

CO₂^-

Carbon dioxide anion

²A₁

C_2v

736

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

737

OCS

Carbonyl sulfide

¹Σ

C_∞v

738

CS₂

Carbon disulfide

¹Σ_g

D_∞h

739

CS₂^-

Carbon disulfide anion

²A₁

C_2v

740

TiO₂

Titanium dioxide

¹A₁

C_2v

741

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

742

OCSe

Carbonyl selenide

¹Σ

C_∞v

743

SCSe

Carbon sulfide selenide

744

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

745

NO₂

Nitrogen dioxide

²A₁

C_2v

746

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

747

NSO

sulfinyl amidogen

748

SNO

Nitrogen oxide sulfide

749

O₃

Ozone

¹A₁

C_s

750

SO₂

Sulfur dioxide

¹A₁

C_2v

751

SSO

Disulfur monoxide

¹A^'

C_s

752

S₃

Sulfur trimer

¹A₁

C_2v

753

S₃

Sulfur trimer

754

S₃⁺

Sulfur trimer cation

²B₂

C_2v

755

SeO₂

Selenium dioxide

¹A₁

C_2v

756

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

757

HCCO

ketenyl radical

²Π

C_∞v

758

HCCO

ketenyl radical

²A^"

C_s

759

HCNO

fulminic acid

¹Σ

C_∞v

760

HCOO

formate neutral radical

²A^'

C_s

761

HOCO

Hydrocarboxyl radical

¹A^'

cis

762

HOCO

Hydrocarboxyl radical

¹A^'

trans

763

O₃H⁺

protonated ozone

¹A^'

C_s

764

O₃H⁺

protonated ozone

765

C₂H₂O

Oxirene

¹A₁

C_2v

766

CH₂CO

Ketene

¹A₁

C_2v

767

CH₂CS

Thioketene

768

Be(OH)₂

Beryllium hydroxide

769

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

770

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

771

NH₂NO

Nitrosamide

¹A

C₁

772

H₂COO

Dioxymethyl radical

²A^'

C_s

773

H₂COO⁺

dioxymethyl cation

²A^'

C_s

774

HCOOH

Formic acid

¹A^'

C_s

775

HCOOH

Formic acid

776

H₂O₃

Hydrogen trioxide

¹A

C₂

777

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

778

BH₃CO

Borane carbonyl

¹A₁

C_3v

779

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

780

CH₂COH⁺

ketene, protonated

781

CHONH₂

formamide

¹A^'

Planar

782

CHONH₂

formamide

¹A

Non-Planar

783

CNOH₃

1,2-oxaziridine

¹A

C₁

784

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

785

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

786

NHCHSH

Methanimidothioic acid

787

C₂H₄O

Ethylene oxide

¹A₁

C_2v

788

C₂H₄O⁺

ethylene oxide cation

789

CH₃CHO

Acetaldehyde

¹A^'

C_s

790

CH₃CHO⁺

acetaldehyde cation

791

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

792

C₂H₄S

Thiirane

¹A₁

C_2v

793

CH₂CHSH

Ethenethiol

794

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

795

NH₂CHOH⁺

Formamide, O-protonated

796

CH₃SSH

Hydrogen methyl disulfide

797

HSCH₂SH

Methanedithiol

798

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

799

CH₃CH₂SH

ethanethiol

¹A^'

C_s

800

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

801

CH₃SCH₃⁺

dimethyl sulfide cation

802

CNF

iso cyanogen fluoride

¹Σ

C_∞v

803

BrCN

Cyanogen bromide

¹Σ

C_∞v

804

FBO

Boron monofluoride monoxide

805

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

806

BeBr₂

Beryllium bromide

807

FCO

Carbonyl fluoride

²A^'

C_s

808

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

809

ClCO

carbonyl monochloride

²A^'

C_s

810

BF₂

Boron difluoride radical

²A₁

C_2v

811

FNO

Nitrosyl fluoride

¹A^'

C_s

812

ClNO

Nitrosyl chloride

¹A^'

C_s

813

FNS

Thionitrosyl fluoride

¹A^'

C_s

814

FSN

Thiazyl fluoride

¹A^'

C_s

815

OPCl

Phosphorus oxychloride

816

CF₂

Difluoromethylene

¹A₁

D_∞h

817

CFCl

chlorofluoromethylene

¹A^'

C_s

818

SiF₂

Silicon difluoride

³B₁

C_2v

819

CCl₂^-

dichloromethylene anion

²B₁

C_2v

820

GeF₂

Germanium difluoride

¹A₁

C_2v

821

GeCl₂

Germanium dichloride

¹A₁

C_2v

822

FOO⁺

Fluorine dioxide cation

823

OClO

Chlorine dioxide

²B₁

D_∞h

824

OClO^-

Chlorine dioxide anion

¹A^'

C_s

825

ClSO

Sulfur chloride oxide

²A^"

C_s

826

BrOO

Bromine dioxide

827

OBrO

Bromine dioxide radical

²B₁

C_2v

828

PF₂

Phosphorus difluoride

829

PF₂⁺

Phosphorus difluoride cation

830

FClO

chlorosyl fluoride

¹A^'

C_s

831

ClOF

Chlorine hypofluorite

¹A^'

C_s

832

SF₂

sulfur difluoride

¹A₁

C_2v

833

SF₂^-

sulfur difluoride anion

²A^'

C_s

834

SF₂^-

sulfur difluoride anion

²Π

D_∞h

835

SCl₂

Sulfur dichloride

¹A₁

C_2v

836

SeF₂

Selenium difluoride

837

SeCl₂

Selenium Dichloride

838

SBr₂

Sulfur dibromide

839

SeBr₂

Selenium dibromide

840

Br₃^-

tribromide anion

841

SFCl

Sulfur chloride fluoride

842

HCCF

Fluoroacetylene

¹Σ

C_∞v

843

HFCO⁺

formyl fluoride cation

²A^'

C_s

844

CHF₂

difluoromethyl radical

²A

C_s

845

CHF₂⁺

difluoromethyl cation

846

CHFCl

Chlorofluoromethyl radical

847

CHFCl⁺

Chlorofluoromethyl cation

848

CHCl₂⁺

dichloromethyl cation

849

NHF₂

difluoramine

850

NHCl₂

dichloroamine

851

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

852

SiH₂F₂

difluorosilane

853

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

854

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

855

CH₂Br₂

dibromomethane

¹A₁

C_2v

856

CH₃MgBr

Methyl Magnesium Bromide

857

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

858

CH₂FOH

fluoromethanol

859

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

860

C₄

Carbon tetramer

³Σ_g

D_∞h

861

C₄

Carbon tetramer

862

C₄H₄

cyclobutadiene

¹A_g

D_2h

863

C₄H₄

Tetrahedrane

864

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

865

Li₃N

trilithium nitride

¹A^'

D_3h

866

C₂N₂

Cyanogen

¹Σ_g

D_∞h

867

As₄

Arsenic tetramer

¹A₁

T_d

868

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

869

H₂CNCN

cyanamide, methylene

870

HNCCNH

Ethenediimine

871

CH₅N₃

Guanidine

¹A

C₁

872

CH₇N₃

triaminomethane

873

C₃O

Tricarbon monoxide

¹Σ

C_∞v

874

ONNO

NO dimer

¹A_g

trans C2H

875

ONNO

NO dimer

¹A₁

cis C2V

876

S₂N₂

Disulfur dinitride

¹A_G

D_2h

877

NO₃^-

nitrate anion

¹A₁^'

D_3h

878

SO₃

Sulfur trioxide

¹A₁^'

D_3h

879

SO₃^--

Sulfate dianion

880

S₄

Sulfur tetramer

881

S₄

Sulfur tetramer

882

S₄

Sulfur tetramer

883

HNO₃

Nitric acid

¹A^'

C_s

884

C₃H₂O

Propadienal

885

C₃H₂O

Propadienal

886

C₂H₂O₂

Ethanedial

¹A_g

C_2h

887

CH₃NO₂

Methane, nitro-

¹A^'

C_s

888

H₃AlO₃

Aluminum hydroxide

889

CH₂CHCHO

Acrolein

¹A^'

C_s

890

NH₂CONH₂

Urea

¹A₁

C_2v

891

CH₃COCH₂

Acetonyl radical

²A^"

C_s

892

HCONHCH₃

N-methylformamide

¹A^'

CS trans

893

Li₂F₂

Lithium fluoride dimer

894

CF₂O

Carbonic difluoride

¹A₁

C_2v

895

CF₂O⁺

Carbonic difluoride cation

896

Cl₂CS

Thiophosgene

¹A₁

C_2v

897

BF₃

Borane, trifluoro-

¹A^'

D_3h

898

BF₃⁺

boron trifluoride cation

899

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

900

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

901

BCl₃⁺

Boron Trichloride cation

902

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

903

CF₂Cl

difluorochloromethyl radical

904

CFCl₂

dichlorofluoromethyl radical

905

FOOF

Perfluoroperoxide

¹A

C₂

906

ClO₂F

Chloryl fluoride

¹A^'

C_s

907

SSCl₂

Thiothionyl chloride

908

NF₃

Nitrogen trifluoride

¹A₁

C_3v

909

NCl₃

nitrogen trichloride

¹A₁

C_3v

910

SF₃

Sulfur trifluoride

²A^'

C_s

911

HClO₃

Chloric Acid

¹A^'

C_s

912

HClO₃

Chloric Acid

¹A

C₁

913

CHF₃

Methane, trifluoro-

¹A₁

C_3v

914

SiHF₃

trifluorosilane

915

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

916

AsF₃H⁺

Arsenic trifluoride, protonated

917

CHBrCHBr

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

918

CHBrCHBr

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

919

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

920

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

921

CH₂CHCH₂F

Allyl Fluoride

922

CH₂CHCH₂F

Allyl Fluoride

923

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

924

B₅H₉

pentaborane9

925

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

926

B₂O₃

diboron trioxide

927

B₂O₃

diboron trioxide

928

C₃H₃NO

Isoxazole

¹A^'

C_s

929

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

930

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

931

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

932

CHCl₂CCH

3,3-dichloropropyne

933

N₃P₃

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

934

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

935

C₃H₂O₃

vinylene carbonate

936

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

937

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

938

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

939

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

940

C₆H₅CHO

benzaldehyde

¹A^'

C_s

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	HeH	Helium hydride	heh
9	K	Potassium atom	k
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu	Copper atom	cu
13	Cu^-	Copper atom anion	cu-
14	Cu⁺	Copper atom cation	cu+
15	NaH^-	sodium hydride anion	nah-
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	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	AlH	aluminum monohydride	alh
31	ScH⁺	Scandium monohydride cation	sch+
32	BH₂	boron dihydride	bh2
33	AlH₂	aluminum dihydride	alh2
34	AlH₂^-	aluminum dihydride anion	alh2-
35	AlH₂⁺	aluminum dihydride cation	alh2+
36	BH₃^-	boron trihydride anion	bh3-
37	AlH₄^-	Aluminum tetrahydride anion	alh4-
38	Ti	Titanium atom	ti
39	Ti^-	Titanium atom anion	ti-
40	Ti⁺	Titanium atom cation	ti+
41	Sn	Tin atom	sn
42	Sn⁺	Tin cation	sn+
43	SiH₂^-	silicon dihydride anion	sih2-
44	SiH₂⁺	silicon dihydride cation	sih2+
45	GeH₂	germylene	geh2
46	SiH₃^-	Silyl anion	sih3-
47	CH₄⁺	Methane cation	ch4+
48	SiH₄⁺	Silane cation	sih4+
49	SnH₄	Stannane	snh4
50	Sb	Antimony atom	sb
51	NH	Imidogen	nh
52	PH^-	phosphorus monohydride anion	ph-
53	PH⁺	phosphorus monohydride cation	ph+
54	SbH	Antimony monohydride	sbh
55	ND₂	Amidogen-d2	nd2
56	PH₂	Phosphino radical	ph2
57	PH₂^-	Phosphino anion	ph2-
58	PH₂⁺	Phosphino cation	ph2+
59	AsH₂	Arsenic dihydride	ash2
60	ND₃	Ammonia-d3	nd3
61	AsH₃	Arsine	ash3
62	SbH₃	Stibine	sbh3
63	Cr	Chromium atom	cr
64	Te	Tellurium atom	te
65	Te⁺	Tellurium atom cation	te+
66	DO	Hydroxyl-d	od
67	DS	Mercapto-d	ds
68	TeH	Telluryl radical	teh
69	D₂O	Deuterium oxide	d2o
70	D₂S	Hydrogen sulfide-d2	d2s
71	H₂Te	Hydrogen Telluride	h2te
72	Mn	Manganese atom	mn
73	I	Iodine atom	iodine
74	I^-	Iodine atom anion	iodine-
75	I⁺	Iodine atom cation	iodine+
76	DCl	Hydrochloric acid-d	dcl
77	HI	Hydrogen iodide	hi
78	HI⁺	Hydrogen iodide cation	hi+
79	H₂F⁺	dihydrogen fluoride cation	h2f+
80	H₂I⁺	Iodonium	h2i+
81	Fe	Iron atom	fe
82	Xe	Xenon atom	xe
83	XeH⁺	Xenon, protonated	xeh+
84	Co	Cobalt atom	cobalt
85	Ni	Nickel atom	ni
86	NaLi^-	lithium sodium anion	lina-
87	NaLi⁺	lithium sodium cation	lina+
88	LiK	Lithium Potassium	lik
89	NaK	Sodium Potassium	nak
90	NaK⁺	Sodium Potassium diatomic cation	nak+
91	K₂	Potassium diatomic	k2
92	Cu₂	Copper diatomic	cu2
93	Mg₂^-	magnesium diatomic anion	mg2-
94	Mg₂⁺	magnesium diatomic cation	mg2+
95	Al₂	Aluminum diatomic	al2
96	Al₂^-	aluminum diatomic anion	al2-
97	Al₂⁺	aluminum diatomic cation	al2+
98	LiBH₄	Lithium borohydride	libh4
99	BC⁺	boron monocarbide cation	bc+
100	SiC⁺	silicon monocarbide cation	sic+
101	Si₂	Silicon diatomic	si2
102	Si₂^-	silcon diatomic anion	si2-
103	Si₂⁺	silcon diatomic cation	si2+
104	C₂H⁺	Ethynyl cation	c2h+
105	ZnCH₂	Zinc methylene	znch2
106	CCH₂	vinylidene	vinylidene
107	CuCH₃	monomethyl copper	cuch3
108	ZnCH₃	Zinc monomethyl	znch3
109	C₂H₄^-	Ethylene anion	c2h4-
110	CH₃CH	methylmethylene	ch3ch
111	CH₂SiH₂	silaethylene	ch2sih2
112	C₂H₅⁺	Ethyl cation	c2h5+
113	CH₃SiH₃	methyl silane	ch3sih3
114	GeH₃CH₃	methyl germane	geh3ch3
115	AlN^-	aluminum mononitride anion	aln-
116	AlN⁺	aluminum mononitride cation	aln+
117	AlN	Aluminum nitride	aln
118	CP	Carbon monophosphide	cp
119	CP^-	carbon monophosphide anion	cp-
120	CP⁺	carbon monophosphide cation	cp+
121	SiN	Silicon nitride	sin
122	SiN^-	silicon mononitride anion	sin-
123	SiN⁺	silicon mononitride cation	sin+
124	SiP⁺	Silicon monophosphide cation	sip+
125	TiN	Titanium mononitride	tin
126	PN^-	phosphorus nitride anion	pn-
127	PN⁺	phosphorus nitride cation	pn+
128	P₂^-	phosphorus diatomic anion	p2-
129	P₂⁺	phosphorus diatomic cation	p2+
130	SbN	Antimony nitride	sbn
131	As₂	Arsenic diatomic	as2
132	HNB	hydrogen nitrogen boron	hnb
133	HNC	hydrogen isocyanide	hnc
134	HCN^-	Hydrogen cyanide anion	hcn-
135	HCP	Phosphaethyne	hcp
136	NNH	Dinitrogen monohydride	nnh
137	HPO	Hydrogen phosphorus oxide	hpo
138	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
139	HCNH⁺	N-protonated HCN	hcnh+
140	P₂H₄	Diphosphine	p2h4
141	CH₃PH₂	Methyl phosphine	ch3ph2
142	CH₃NH₃⁺	protonated methylamine	ch3nh3+
143	KO	Potassium monoxide	ko
144	KO⁺	Potassium monoxide cation	ko+
145	CuO	Copper Monoxide	cuo
146	BeO^-	Beryllium monoxide anion	beo-
147	BeS	beryllium sulfide	bes
148	MgO	magnesium oxide	mgo
149	MgO^-	magnesium oxide anion	mgo-
150	MgO⁺	magnesium oxide cation	mgo+
151	MgS	magnesium sulfide	mgs
152	MgS^-	magnesium sulfide anion	mgs-
153	MgS⁺	magnesium sulfide cation	mgs+
154	CaS	Calcium sulfide	cas
155	ZnO	zinc monoxide	zno
156	ZnS	Zinc sulfide	zns
157	BeS^-	Beryllium monosulfide anion	bes-
158	BeS⁺	Beryllium monosulfide cation	bes+
159	AlO	Aluminum monoxide	alo
160	BS	boron sulfide	bs
161	BS^-	boron monosulfide anion	bs-
162	BS⁺	boron monosulfide cation	bs+
163	AlS	Aluminum sulfide	als
164	AlS^-	aluminum monosulfide anion	als-
165	AlS⁺	aluminum monosulfide cation	als+
166	CS	carbon monosulfide	cs
167	CS^-	carbon monosulfide anion	cs-
168	CS⁺	carbon monosulfide cation	cs+
169	SiO^-	silicon monoxide anion	sio-
170	SiO⁺	silicon monoxide cation	sio+
171	SiS^-	silicon monosulfide anion	sis-
172	SiS⁺	silicon monosulfide cation	sis+
173	CSe^-	Carbon monoselenide anion	cse-
174	CSe⁺	Carbon monoselenide cation	cse+
175	NS⁺	nitrogen sulfide cation	ns+
176	PO^-	phosphorus monoxide anion	po-
177	PO⁺	phosphorus monoxide cation	po+
178	PS^-	phosphorus monosulfide anion	ps-
179	PS⁺	phosphorus monosulfide cation	ps+
180	AsO	Arsenic monoxide	aso
181	SO^-	sulfur monoxide anion	so-
182	S₂^-	sulfur diatomic anion	s2-
183	S₂⁺	sulfur diatomic cation	s2+
184	SeO^-	selenium monoxide anion	seo-
185	SeO⁺	selenium monoxide cation	seo+
186	SeS	Selenium monosulfide	ses
187	SeS^-	selenium monosulfide anion	ses-
188	SeS⁺	selenium monosulfide cation	ses+
189	TeO	Tellurium monoxide	teo
190	Se₂^-	selenium diatomic anion	se2-
191	Se₂⁺	selenium diatomic cation	se2+
192	Te₂	Tellurium diatomic	te2
193	NaOH	sodium hydroxide	naoh
194	KOH	Potassium hydroxide	koh
195	MgOH	magnesium hydroxide	mgoh
196	CaOH	Calcium monohydroxide	caoh
197	HCS	Thioformyl radical	hcs
198	HCS^-	Thioformyl anion	hcs-
199	HCS⁺	Thioformyl cation	hcs+
200	HNS	Sulfur imide	hns
201	HNS^-	Sulfur imide anion	hns-
202	HO₂^-	Hydroperoxy anion	ho2-
203	CH₃O	Methoxy radical	ch3o
204	CH₃S	thiomethoxy	ch3s
205	NH₃S	sulfidoazane	nh3s
206	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
207	CH₃SeH	Methane selenol	ch3seh
208	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
209	H₂ONH₃	Water Ammonia Dimer	h2onh3
210	KF	Potassium Fluoride	kf
211	NaCl^-	sodium chloride anion	nacl-
212	KCl	Potassium Chloride	kcl
213	CuF	Copper monofluoride	cuf
214	LiBr^-	lithium bromide anion	libr-
215	LiBr⁺	lithium bromide cation	libr+
216	CuCl	Copper monochloride	cucl
217	NaBr	Sodium Bromide	nabr
218	NaBr^-	sodium bromide anion	nabr-
219	NaBr⁺	sodium bromide cation	nabr+
220	KBr	Potassium Bromide	kbr
221	LiI	Lithium Iodide	lii
222	NaI	Sodium Iodide	nai
223	KI	Potassium Iodide	ki
224	BeF	Beryllium monofluoride	bef
225	BeCl	beryllium monochloride	becl
226	MgF	Magnesium monofluoride	mgf
227	MgF^-	magnesium fluoride anion	mgf-
228	CaF	Calcium monofluoride	caf
229	MgCl	magnesium monochloride	mgcl
230	MgCl^-	magnesium monochloride anion	mgcl-
231	MgCl⁺	magnesium monochloride cation	mgcl+
232	CaCl	calcium monochloride	cacl
233	TiCl	Titanium Monochloride	ticl
234	ZnF^-	Zinc monofluoride anion	znf-
235	ZnF⁺	Zinc monofluoride cation	znf+
236	ZnCl	Zinc monochloride	zncl
237	BeCl^-	beryllium monochloride anion	becl-
238	BeCl⁺	beryllium monochloride cation	becl+
239	AlF^-	Aluminum monofluoride anion	alf-
240	AlF⁺	Aluminum monofluoride cation	alf+
241	BCl	boron monochloride	bcl
242	BCl^-	boron monochloride anion	bcl-
243	BCl⁺	boron monochloride cation	bcl+
244	AlCl^-	aluminum monochloride anion	alcl-
245	AlCl⁺	aluminum monochloride cation	alcl+
246	AlI	Aluminum monoiodide	ali
247	CF^-	carbon monofluoride anion	cf-
248	CCl	carbon monochloride	ccl
249	CCl^-	carbon monochloride anion	ccl-
250	CCl⁺	carbon monochloride cation	ccl+
251	SiCl^-	silicon monochloride anion	sicl-
252	SiCl⁺	silicon monochloride cation	sicl+
253	NF	nitrogen fluoride	nf
254	NCl^-	nitrogen monochloride anion	ncl-
255	PF	phosphorus monofluoride	pf
256	PF^-	phosphorus monofluoride anion	pf-
257	PF⁺	phosphorus monofluoride cation	pf+
258	PCl	phosphorus chloride	pcl
259	PCl^-	phosphorus monochloride anion	pcl-
260	PCl⁺	phosphorus monochloride cation	pcl+
261	SbF	Antimony monofluoride	sbf
262	SbCl	Antimony monochloride	sbcl
263	ClO^-	chlorine monoxide anion	clo-
264	SF^-	sulfur monofluoride anion	sf-
265	SCl^-	sulfur monochloride anion	scl-
266	IO	Iodine monoxide	io
267	ClF^-	clorine monofluoride anion	clf-
268	BrF^-	bromine fluoride anion	brf-
269	BrF⁺	bromine fluoride cation	brf+
270	BrCl^-	bromine chloride anion	brcl-
271	BrCl⁺	bromine chloride cation	brcl+
272	IF	Iodine monofluoride	if
273	ICl	Iodine monochloride	icl
274	IBr	Iodine monobromide	ibr
275	I₂	Iodine diatomic	i2
276	I₂⁺	Iodine diatomic cation	i2+
277	DOCl	Hypochlorous acid-d	docl
278	HOI	Hypoiodous acid	hoi
279	FHF	Hydrogen difluoride	fhf
280	H₂F₂	Hydrogen fluoride dimer	h2f2
281	SiH₃Br	bromosilane	sih3br
282	CH₃I	methyl iodide	ch3i
283	SiH₃I	Silyl Iodide	sih3i
284	C₃⁺	carbon trimer cation	c3+
285	C₃H₃	cyclopropenyl radical	cpr
286	C₃H₃	Propargyl radical	propargyl
287	C₃H₃^-	Propargyl anion	c3h3-
288	C₃H₃⁺	cyclopropenyl cation	cpr+
289	C₃H₃⁺	Propargyl cation	c3h3+
290	C₃H₅⁺	Allyl cation	allyl+
291	CH₃CHCH	1-propenyl radical	ch3chch
292	Zn(CH₃)₂	dimethyl zinc	dmz
293	C₃H₆	Cyclopropane	c3h6
294	SiH₂(CH₃)₂	dimethylsilane	dms
295	KCN	Potassium cyanide	kcn
296	CuCN	Copper cyanide	cucn
297	N₃^-	azide anion	n3-
298	HCCN	cyanomethylene	hccn
299	HCNN	diazomethyl radical	hcnn
300	CH₂N₂	diazirine	ch2n2
301	CH₂NN	diazomethane	ch2nn
302	NH₂CN	cyanamide	cyanamide
303	CH₃CN^-	acetonitrile anion	ch3cn-
304	CH₃CN⁺	Acetonitrile cation	ch3cn+
305	CH₃NC	methyl isocyanide	ch3nc
306	CHNCH₂	2H-Azirine	c157164
307	CHNHCH	1H-Azirine	chnhch
308	H₂CCNH	Ethenimine	ch2cnh
309	H₂CNCH	methyleneaminomethylene	ch2nch
310	HCCNH₂	Ethynamine	hccnh2
311	NCNH₃⁺	Cyanamide, protonated	ncnh3+
312	CH₂CHNH	vinylazine	ch2chnh
313	CH₃CHN	methylmethaniminyl radical	ch3chn
314	NHCHNH₂	aminomethanimine	cn2h4
315	C₂H₅N	Aziridine	c2h5n
316	CH₂CHNH₂	aminoethene	aminoethene
317	CH₂NCH₃	N-methylmethanimine	nmm
318	CH₃CHNH	ethanimine	ethanimine
319	NH₂BHNH₂	diaminoborane	nh2bhnh2
320	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
321	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
322	CH₃NHCH₃	Dimethylamine	ch3nhch3
323	CH₃PHCH₃	dimethylphosphine	ch3phch3
324	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
325	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
326	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
327	CNO^-	fulminate	cno-
328	NCO^-	cyanate	nco-
329	SCN	thiocyanato radical	scn
330	SCN^-	thiocyanide anion	scn-
331	BO₂	Boron dioxide	bo2
332	BO₂⁺	Boron dioxide cation	bo2+
333	N₂O⁺	Nitrous oxide cation	n2o+
334	PPO	Phosphorus oxide phosphide	ppo
335	OCS⁺	Carbonyl sulfide cation	cos+
336	SiO₂	silicon dioxide	sio2
337	CS₂⁺	Carbon disulfide cation	cs2+
338	SiS₂	Silicon disulfide	sis2
339	CSe₂	Carbon diselenide	cse2
340	SCTe	Carbon sulfide Telluride	scte
341	NO₂^-	Nitrogen dioxide anion	no2-
342	PO₂	Phosphorus dioxide	po2
343	PO₂^-	Phosphorus dioxide anion	po2-
344	PO₂⁺	Phosphorus dioxide cation	po2+
345	AsO₂	Aresenic dioxide	aso2
346	O₃^-	Ozone anion	o3-
347	O₃⁺	Ozone cation	o3+
348	SO₂^-	Sulfur dioxide anion	so2-
349	SO₂⁺	Sulfur dioxide cation	so2+
350	S₃^-	Sulfur trimer anion	s3-
351	TeO₂	Tellurium Dioxide	teo2
352	CS₂H⁺	Carbon disulfide, protonated	cs2h+
353	HNCO	Isocyanic acid	hnco
354	HOCN	cyanic acid	hocn
355	HNCS	Isothiocyanic acid	hncs
356	HSCN	thiocyanic acid	hscn
357	HCO₂^-	formate anion	hco2-
358	HNNO	nitrosoazane	hnno
359	HNNO⁺	Nitrous oxide, N-protonated	hnno+
360	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
361	HOCO⁺	Hydrocarboxyl cation	hoco+
362	HNO₂	Nitrous acid	hno2
363	HNO₂⁺	nitrous acid cation	hno2+
364	SO₂H⁺	protonated sulfur dioxide	so2h+
365	CH₂CO⁺	Ketene cation	ch2co+
366	HCCOH	ethynol	hccoh
367	CH₂O₂	Dioxirane	diox
368	HSSSH	trisulfane	hsssh
369	NaOCH₃	Sodium methoxide	naoch3
370	CH₂CHO	Vinyloxy radical	ch2cho
371	CH₃CO	Acetyl radical	ch3co
372	CH₃CO^-	Acetyl anion	ch3co-
373	CH₃CO⁺	acetyl cation	ch3co+
374	CH₂NOH	formaldoxime	ch2noh
375	CH₃NO	nitrosomethane	ch3no
376	CHSNH₂	thioformamide	chsnh2
377	CH₂OOH	CH2OOH radical	ch2ooh
378	CH₃OO	methylperoxy radical	ch3oo
379	CH₃OO^-	methylperoxy anion	ch3oo-
380	CH₃OO⁺	methylperoxy cation	ch3oo+
381	CH₂CHOH	ethenol	ch2choh
382	CH₃CHS	Thioacetaldehyde	ch3chs
383	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
384	CH₂(OH)₂	methanediol	ch2o2h2
385	CH₃OOH	Methyl peroxide	ch3ooh
386	H₂OH₂CO	water formaldehyde dimer	h2oh2co
387	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
388	CH₃CH₂O	Ethoxy radical	ethoxy
389	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
390	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
391	CH₃OCH₂	methoxymethyl radical	ch3och2
392	NH₂CH₂OH	aminomethanol	nh2ch2oh
393	CH₃CH₂OH	Ethanol	etoh
394	CH₃OCH₃	Dimethyl ether	meome
395	CH₃SeCH₃	dimethylselenide	dmse
396	CH₃OHH₂O	methanol water dimer	ch3ohh2o
397	H₂OCH₃OH	water methanol dimer	h2och3oh
398	CuF₂	Copper difluoride	cuf2
399	ZnF₂	Zinc difluoride	znf2
400	FCN	Cyanogen fluoride	fcn
401	ClCN	chlorocyanogen	clcn
402	ICN	Cyanogen iodide	icn
403	BeF₂	Beryllium fluoride	bef2
404	BeCl₂	Beryllium chloride	becl2
405	MgCl₂	Magnesium dichloride	mgcl2
406	CaCl₂	Calcium Chloride	cacl2
407	ZnCl₂	Zinc dichloride	zncl2
408	CaBr₂	Calcium dibromide	cabr2
409	CaF₂	Calcium difluoride	caf2
410	BrNO	Nitrosyl bromide	brno
411	INO	Nitrosyl iodide	ino
412	CF₂^-	Difluoromethylene anion	cf2-
413	CF₂⁺	Difluoromethylene cation	cf2+
414	SiF₂⁺	Silicon difluoride cation	sif2+
415	CCl₂	dichloromethylene	ccl2
416	CCl₂⁺	dichloromethylene cation	ccl2+
417	SiCl₂	Dichlorosilylene	sicl2
418	CBr₂	dibromomethylene	cbr2
419	FOO	Dioxygen monofluoride radical	foo
420	ClOO	chloroperoxy radical	cloo
421	ClOO⁺	chloroperoxy cation	cloo+
422	OClO⁺	Chlorine dioxide cation	oclo+
423	ClS₂	Sulfur chloride	cls2
424	NF₂	Difluoroamino radical	nf2
425	NF₂⁺	Difluoroamino cation	nf2+
426	F₂O	Difluorine monoxide	f2o
427	SF₂⁺	sulfur difluoride cation	sf2+
428	Cl₂O	Dichlorine monoxide	cl2o
429	BrOCl	Bromine hypochlorite	brocl
430	BrOBr	Bromine oxide	brobr
431	F₃^-	trifluoride anion	f3-
432	Cl₃^-	trichloride anion	cl3-
433	I₃^-	triiodide	i3-
434	HCCF⁺	fluoroacetylene cation	hccf+
435	HCCCl	Chloroacetylene	hcccl
436	HCCBr	bromoacetylene	hccbr
437	HFCO	formyl fluoride	hfco
438	COHCl	Formyl chloride	cohcl
439	COHBr	Formyl bromide	cohbr
440	BHF₂	Difluoroborane	bhf2
441	BHCl₂	Borane, dichloro-	bhcl2
442	CHCl₂	dichloromethyl radical	chcl2
443	CHBr₂	dibromomethyl radical	chbr2
444	HOClO	Chlorous acid	hoclo
445	CH₂FCl	fluorochloromethane	ch2fcl
446	CH₂BrF	Methane, bromofluoro-	ch2fbr
447	CH₂FI	fluoroiodomethane	ch2fi
448	CH₂ClI	chloroiodomethane	ch2cli
449	CH₂BrI	bromoiodomethane	ch2bri
450	CH₂I₂	Diiodomethane	ch2i2
451	SiH₂Cl₂	dichlorosilane	sih2cl2
452	CH₂CHF⁺	fluoroethene cation	ch2chf+
453	C₂H₃Cl	Ethene, chloro-	ch2chcl
454	C₂H₃Br	vinyl bromide	c2h3br
455	C₂H₃I	Vinyl iodide	c2h3i
456	CH₃OCl	methyl hypochlorite	ch3ocl
457	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
458	CHClCH₃	1-chloroethyl radical	chclch3
459	C₂H₅F	fluoroethane	c2h5f
460	CH₃CH₂Cl	Ethyl chloride	c2h5cl
461	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
462	C₂H₅Br	Ethyl bromide	etbr
463	C₂H₅I	Ethyl iodide	c2h5i
464	XeF₂	Xenon difluoride	xef2
465	B₄H₁₀	Tetraborane(10)	b4h10
466	C₄⁺	Carbon tetramer cation	c4+
467	C₄H₂	Diacetylene	c4h2
468	C₄H₂⁺	diacetlyene cation	c4h2+
469	C₂H₃CCH	1-Buten-3-yne	c2h3cch
470	H₂CCCCH₂	Butatriene	h2cccch2
471	C₄H₆	1-Methylcyclopropene	c3100047
472	C₄H₆	Cyclobutene	c822355
473	C₄H₆	Methylenecyclopropane	c6142730
474	CH₂CCHCH₃	1,2-Butadiene	butad12
475	CH₂CHCHCH₂	1,3-Butadiene	c106990
476	CH₃CCCH₃	2-Butyne	c503173
477	CHCCH₂CH₃	1-Butyne	c107006
478	CH₃CHCHCH₂	methylallyl radical	c4h7
479	C₄H₈	methylcyclopropane	mcp
480	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
481	CH₂CHCH₂CH₃	1-Butene	bute1
482	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
483	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
484	B(CH₃)₃	trimethylborane	bme3
485	Al(CH₃)₃	trimethyl aluminum	tma
486	C(CH₃)₃	Tert-butyl radical	tbutyl
487	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
488	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
489	CH₃CH(CH₃)CH₃	Isobutane	isobutane
490	SiH(CH₃)₃	trimethylsilane	trimsi
491	C₂N₂⁺	Cyanogen cation	c2n2+
492	P₄	Phosphorus tetramer	p4
493	HCCCN	Cyanoacetylene	hcccn
494	C₃H₃N	acrylonitrile	ch2chcn
495	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
496	CH₃N₃	methyl azide	ch3n3
497	NH₂CCNH₂	Diaminoacetylene	daa
498	NH₂CH₂CN	Aminoacetonitrile	aan
499	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
500	C₂H₅CN	ethyl cyanide	c2h5cn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

NaH^-

sodium hydride anion

nah-

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+

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 cation

ch4+

SiH₄⁺

Silane cation

sih4+

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+

AsH₂

Arsenic dihydride

ash2

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+

Al₂

Aluminum diatomic

al2

Al₂^-

aluminum diatomic anion

al2-

Al₂⁺

aluminum diatomic cation

al2+

LiBH₄

Lithium borohydride

libh4

BC⁺

boron monocarbide cation

bc+

100

SiC⁺

silicon monocarbide cation

sic+

101

Si₂

Silicon diatomic

si2

102

Si₂^-

silcon diatomic anion

si2-

103

Si₂⁺

silcon diatomic cation

si2+

104

C₂H⁺

Ethynyl cation

c2h+

105

ZnCH₂

Zinc methylene

znch2

106

CCH₂

vinylidene

107

CuCH₃

monomethyl copper

cuch3

108

ZnCH₃

Zinc monomethyl

znch3

109

C₂H₄^-

Ethylene anion

c2h4-

110

CH₃CH

methylmethylene

ch3ch

111

CH₂SiH₂

silaethylene

ch2sih2

112

C₂H₅⁺

Ethyl cation

c2h5+

113

CH₃SiH₃

methyl silane

ch3sih3

114

GeH₃CH₃

methyl germane

geh3ch3

115

AlN^-

aluminum mononitride anion

aln-

116

AlN⁺

aluminum mononitride cation

aln+

117

AlN

Aluminum nitride

aln

118

Carbon monophosphide

119

CP^-

carbon monophosphide anion

cp-

120

CP⁺

carbon monophosphide cation

cp+

121

SiN

Silicon nitride

sin

122

SiN^-

silicon mononitride anion

sin-

123

SiN⁺

silicon mononitride cation

sin+

124

SiP⁺

Silicon monophosphide cation

sip+

125

TiN

Titanium mononitride

tin

126

PN^-

phosphorus nitride anion

pn-

127

PN⁺

phosphorus nitride cation

pn+

128

P₂^-

phosphorus diatomic anion

p2-

129

P₂⁺

phosphorus diatomic cation

p2+

130

SbN

Antimony nitride

sbn

131

As₂

Arsenic diatomic

as2

132

HNB

hydrogen nitrogen boron

hnb

133

HNC

hydrogen isocyanide

hnc

134

HCN^-

Hydrogen cyanide anion

hcn-

135

HCP

Phosphaethyne

hcp

136

NNH

Dinitrogen monohydride

nnh

137

HPO

Hydrogen phosphorus oxide

hpo

138

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

139

HCNH⁺

N-protonated HCN

hcnh+

140

P₂H₄

Diphosphine

p2h4

141

CH₃PH₂

Methyl phosphine

ch3ph2

142

CH₃NH₃⁺

protonated methylamine

ch3nh3+

143

Potassium monoxide

144

KO⁺

Potassium monoxide cation

ko+

145

CuO

Copper Monoxide

cuo

146

BeO^-

Beryllium monoxide anion

beo-

147

BeS

beryllium sulfide

bes

148

MgO

magnesium oxide

mgo

149

MgO^-

magnesium oxide anion

mgo-

150

MgO⁺

magnesium oxide cation

mgo+

151

MgS

magnesium sulfide

mgs

152

MgS^-

magnesium sulfide anion

mgs-

153

MgS⁺

magnesium sulfide cation

mgs+

154

CaS

Calcium sulfide

cas

155

ZnO

zinc monoxide

zno

156

ZnS

Zinc sulfide

zns

157

BeS^-

Beryllium monosulfide anion

bes-

158

BeS⁺

Beryllium monosulfide cation

bes+

159

AlO

Aluminum monoxide

alo

160

boron sulfide

161

BS^-

boron monosulfide anion

bs-

162

BS⁺

boron monosulfide cation

bs+

163

AlS

Aluminum sulfide

als

164

AlS^-

aluminum monosulfide anion

als-

165

AlS⁺

aluminum monosulfide cation

als+

166

carbon monosulfide

167

CS^-

carbon monosulfide anion

cs-

168

CS⁺

carbon monosulfide cation

cs+

169

SiO^-

silicon monoxide anion

sio-

170

SiO⁺

silicon monoxide cation

sio+

171

SiS^-

silicon monosulfide anion

sis-

172

SiS⁺

silicon monosulfide cation

sis+

173

CSe^-

Carbon monoselenide anion

cse-

174

CSe⁺

Carbon monoselenide cation

cse+

175

NS⁺

nitrogen sulfide cation

ns+

176

PO^-

phosphorus monoxide anion

po-

177

PO⁺

phosphorus monoxide cation

po+

178

PS^-

phosphorus monosulfide anion

ps-

179

PS⁺

phosphorus monosulfide cation

ps+

180

AsO

Arsenic monoxide

aso

181

SO^-

sulfur monoxide anion

so-

182

S₂^-

sulfur diatomic anion

s2-

183

S₂⁺

sulfur diatomic cation

s2+

184

SeO^-

selenium monoxide anion

seo-

185

SeO⁺

selenium monoxide cation

seo+

186

SeS

Selenium monosulfide

ses

187

SeS^-

selenium monosulfide anion

ses-

188

SeS⁺

selenium monosulfide cation

ses+

189

TeO

Tellurium monoxide

teo

190

Se₂^-

selenium diatomic anion

se2-

191

Se₂⁺

selenium diatomic cation

se2+

192

Te₂

Tellurium diatomic

te2

193

NaOH

sodium hydroxide

naoh

194

KOH

Potassium hydroxide

koh

195

MgOH

magnesium hydroxide

mgoh

196

CaOH

Calcium monohydroxide

caoh

197

HCS

Thioformyl radical

hcs

198

HCS^-

Thioformyl anion

hcs-

199

HCS⁺

Thioformyl cation

hcs+

200

HNS

Sulfur imide

hns

201

HNS^-

Sulfur imide anion

hns-

202

HO₂^-

Hydroperoxy anion

ho2-

203

CH₃O

Methoxy radical

ch3o

204

CH₃S

thiomethoxy

ch3s

205

NH₃S

sulfidoazane

nh3s

206

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

207

CH₃SeH

Methane selenol

ch3seh

208

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

209

H₂ONH₃

Water Ammonia Dimer

h2onh3

210

Potassium Fluoride

211

NaCl^-

sodium chloride anion

nacl-

212

KCl

Potassium Chloride

kcl

213

CuF

Copper monofluoride

cuf

214

LiBr^-

lithium bromide anion

libr-

215

LiBr⁺

lithium bromide cation

libr+

216

CuCl

Copper monochloride

cucl

217

NaBr

Sodium Bromide

nabr

218

NaBr^-

sodium bromide anion

nabr-

219

NaBr⁺

sodium bromide cation

nabr+

220

KBr

Potassium Bromide

kbr

221

LiI

Lithium Iodide

lii

222

NaI

Sodium Iodide

nai

223

Potassium Iodide

224

BeF

Beryllium monofluoride

bef

225

BeCl

beryllium monochloride

becl

226

MgF

Magnesium monofluoride

mgf

227

MgF^-

magnesium fluoride anion

mgf-

228

CaF

Calcium monofluoride

caf

229

MgCl

magnesium monochloride

mgcl

230

MgCl^-

magnesium monochloride anion

mgcl-

231

MgCl⁺

magnesium monochloride cation

mgcl+

232

CaCl

calcium monochloride

cacl

233

TiCl

Titanium Monochloride

ticl

234

ZnF^-

Zinc monofluoride anion

znf-

235

ZnF⁺

Zinc monofluoride cation

znf+

236

ZnCl

Zinc monochloride

zncl

237

BeCl^-

beryllium monochloride anion

becl-

238

BeCl⁺

beryllium monochloride cation

becl+

239

AlF^-

Aluminum monofluoride anion

alf-

240

AlF⁺

Aluminum monofluoride cation

alf+

241

BCl

boron monochloride

bcl

242

BCl^-

boron monochloride anion

bcl-

243

BCl⁺

boron monochloride cation

bcl+

244

AlCl^-

aluminum monochloride anion

alcl-

245

AlCl⁺

aluminum monochloride cation

alcl+

246

AlI

Aluminum monoiodide

ali

247

CF^-

carbon monofluoride anion

cf-

248

CCl

carbon monochloride

ccl

249

CCl^-

carbon monochloride anion

ccl-

250

CCl⁺

carbon monochloride cation

ccl+

251

SiCl^-

silicon monochloride anion

sicl-

252

SiCl⁺

silicon monochloride cation

sicl+

253

nitrogen fluoride

254

NCl^-

nitrogen monochloride anion

ncl-

255

phosphorus monofluoride

256

PF^-

phosphorus monofluoride anion

pf-

257

PF⁺

phosphorus monofluoride cation

pf+

258

PCl

phosphorus chloride

pcl

259

PCl^-

phosphorus monochloride anion

pcl-

260

PCl⁺

phosphorus monochloride cation

pcl+

261

SbF

Antimony monofluoride

sbf

262

SbCl

Antimony monochloride

sbcl

263

ClO^-

chlorine monoxide anion

clo-

264

SF^-

sulfur monofluoride anion

sf-

265

SCl^-

sulfur monochloride anion

scl-

266

Iodine monoxide

267

ClF^-

clorine monofluoride anion

clf-

268

BrF^-

bromine fluoride anion

brf-

269

BrF⁺

bromine fluoride cation

brf+

270

BrCl^-

bromine chloride anion

brcl-

271

BrCl⁺

bromine chloride cation

brcl+

272

Iodine monofluoride

273

ICl

Iodine monochloride

icl

274

IBr

Iodine monobromide

ibr

275

I₂

Iodine diatomic

276

I₂⁺

Iodine diatomic cation

i2+

277

DOCl

Hypochlorous acid-d

docl

278

HOI

Hypoiodous acid

hoi

279

FHF

Hydrogen difluoride

fhf

280

H₂F₂

Hydrogen fluoride dimer

h2f2

281

SiH₃Br

bromosilane

sih3br

282

CH₃I

methyl iodide

ch3i

283

SiH₃I

Silyl Iodide

sih3i

284

C₃⁺

carbon trimer cation

c3+

285

C₃H₃

cyclopropenyl radical

cpr

286

C₃H₃

Propargyl radical

propargyl

287

C₃H₃^-

Propargyl anion

c3h3-

288

C₃H₃⁺

cyclopropenyl cation

cpr+

289

C₃H₃⁺

Propargyl cation

c3h3+

290

C₃H₅⁺

Allyl cation

allyl+

291

CH₃CHCH

1-propenyl radical

ch3chch

292

Zn(CH₃)₂

dimethyl zinc

dmz

293

C₃H₆

Cyclopropane

c3h6

294

SiH₂(CH₃)₂

dimethylsilane

dms

295

KCN

Potassium cyanide

kcn

296

CuCN

Copper cyanide

cucn

297

N₃^-

azide anion

n3-

298

HCCN

cyanomethylene

hccn

299

HCNN

diazomethyl radical

hcnn

300

CH₂N₂

diazirine

ch2n2

301

CH₂NN

diazomethane

ch2nn

302

NH₂CN

cyanamide

303

CH₃CN^-

acetonitrile anion

ch3cn-

304

CH₃CN⁺

Acetonitrile cation

ch3cn+

305

CH₃NC

methyl isocyanide

ch3nc

306

CHNCH₂

2H-Azirine

c157164

307

CHNHCH

1H-Azirine

chnhch

308

H₂CCNH

Ethenimine

ch2cnh

309

H₂CNCH

methyleneaminomethylene

ch2nch

310

HCCNH₂

Ethynamine

hccnh2

311

NCNH₃⁺

Cyanamide, protonated

ncnh3+

312

CH₂CHNH

vinylazine

ch2chnh

313

CH₃CHN

methylmethaniminyl radical

ch3chn

314

NHCHNH₂

aminomethanimine

cn2h4

315

C₂H₅N

Aziridine

c2h5n

316

CH₂CHNH₂

aminoethene

317

CH₂NCH₃

N-methylmethanimine

nmm

318

CH₃CHNH

ethanimine

319

NH₂BHNH₂

diaminoborane

nh2bhnh2

320

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

321

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

322

CH₃NHCH₃

Dimethylamine

ch3nhch3

323

CH₃PHCH₃

dimethylphosphine

ch3phch3

324

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

325

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

326

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

327

CNO^-

fulminate

cno-

328

NCO^-

cyanate

nco-

329

SCN

thiocyanato radical

scn

330

SCN^-

thiocyanide anion

scn-

331

BO₂

Boron dioxide

bo2

332

BO₂⁺

Boron dioxide cation

bo2+

333

N₂O⁺

Nitrous oxide cation

n2o+

334

PPO

Phosphorus oxide phosphide

ppo

335

OCS⁺

Carbonyl sulfide cation

cos+

336

SiO₂

silicon dioxide

sio2

337

CS₂⁺

Carbon disulfide cation

cs2+

338

SiS₂

Silicon disulfide

sis2

339

CSe₂

Carbon diselenide

cse2

340

SCTe

Carbon sulfide Telluride

scte

341

NO₂^-

Nitrogen dioxide anion

no2-

342

PO₂

Phosphorus dioxide

po2

343

PO₂^-

Phosphorus dioxide anion

po2-

344

PO₂⁺

Phosphorus dioxide cation

po2+

345

AsO₂

Aresenic dioxide

aso2

346

O₃^-

Ozone anion

o3-

347

O₃⁺

Ozone cation

o3+

348

SO₂^-

Sulfur dioxide anion

so2-

349

SO₂⁺

Sulfur dioxide cation

so2+

350

S₃^-

Sulfur trimer anion

s3-

351

TeO₂

Tellurium Dioxide

teo2

352

CS₂H⁺

Carbon disulfide, protonated

cs2h+

353

HNCO

Isocyanic acid

hnco

354

HOCN

cyanic acid

hocn

355

HNCS

Isothiocyanic acid

hncs

356

HSCN

thiocyanic acid

hscn

357

HCO₂^-

formate anion

hco2-

358

HNNO

nitrosoazane

hnno

359

HNNO⁺

Nitrous oxide, N-protonated

hnno+

360

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

361

HOCO⁺

Hydrocarboxyl cation

hoco+

362

HNO₂

Nitrous acid

hno2

363

HNO₂⁺

nitrous acid cation

hno2+

364

SO₂H⁺

protonated sulfur dioxide

so2h+

365

CH₂CO⁺

Ketene cation

ch2co+

366

HCCOH

ethynol

hccoh

367

CH₂O₂

Dioxirane

diox

368

HSSSH

trisulfane

hsssh

369

NaOCH₃

Sodium methoxide

naoch3

370

CH₂CHO

Vinyloxy radical

ch2cho

371

CH₃CO

Acetyl radical

ch3co

372

CH₃CO^-

Acetyl anion

ch3co-

373

CH₃CO⁺

acetyl cation

ch3co+

374

CH₂NOH

formaldoxime

ch2noh

375

CH₃NO

nitrosomethane

ch3no

376

CHSNH₂

thioformamide

chsnh2

377

CH₂OOH

CH2OOH radical

ch2ooh

378

CH₃OO

methylperoxy radical

ch3oo

379

CH₃OO^-

methylperoxy anion

ch3oo-

380

CH₃OO⁺

methylperoxy cation

ch3oo+

381

CH₂CHOH

ethenol

ch2choh

382

CH₃CHS

Thioacetaldehyde

ch3chs

383

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

384

CH₂(OH)₂

methanediol

ch2o2h2

385

CH₃OOH

Methyl peroxide

ch3ooh

386

H₂OH₂CO

water formaldehyde dimer

h2oh2co

387

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

388

CH₃CH₂O

Ethoxy radical

ethoxy

389

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

390

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

391

CH₃OCH₂

methoxymethyl radical

ch3och2

392

NH₂CH₂OH

aminomethanol

nh2ch2oh

393

CH₃CH₂OH

Ethanol

etoh

394

CH₃OCH₃

Dimethyl ether

meome

395

CH₃SeCH₃

dimethylselenide

dmse

396

CH₃OHH₂O

methanol water dimer

ch3ohh2o

397

H₂OCH₃OH

water methanol dimer

h2och3oh

398

CuF₂

Copper difluoride

cuf2

399

ZnF₂

Zinc difluoride

znf2

400

FCN

Cyanogen fluoride

fcn

401

ClCN

chlorocyanogen

clcn

402

ICN

Cyanogen iodide

icn

403

BeF₂

Beryllium fluoride

bef2

404

BeCl₂

Beryllium chloride

becl2

405

MgCl₂

Magnesium dichloride

mgcl2

406

CaCl₂

Calcium Chloride

cacl2

407

ZnCl₂

Zinc dichloride

zncl2

408

CaBr₂

Calcium dibromide

cabr2

409

CaF₂

Calcium difluoride

caf2

410

BrNO

Nitrosyl bromide

brno

411

INO

Nitrosyl iodide

ino

412

CF₂^-

Difluoromethylene anion

cf2-

413

CF₂⁺

Difluoromethylene cation

cf2+

414

SiF₂⁺

Silicon difluoride cation

sif2+

415

CCl₂

dichloromethylene

ccl2

416

CCl₂⁺

dichloromethylene cation

ccl2+

417

SiCl₂

Dichlorosilylene

sicl2

418

CBr₂

dibromomethylene

cbr2

419

FOO

Dioxygen monofluoride radical

foo

420

ClOO

chloroperoxy radical

cloo

421

ClOO⁺

chloroperoxy cation

cloo+

422

OClO⁺

Chlorine dioxide cation

oclo+

423

ClS₂

Sulfur chloride

cls2

424

NF₂

Difluoroamino radical

nf2

425

NF₂⁺

Difluoroamino cation

nf2+

426

F₂O

Difluorine monoxide

f2o

427

SF₂⁺

sulfur difluoride cation

sf2+

428

Cl₂O

Dichlorine monoxide

cl2o

429

BrOCl

Bromine hypochlorite

brocl

430

BrOBr

Bromine oxide

brobr

431

F₃^-

trifluoride anion

f3-

432

Cl₃^-

trichloride anion

cl3-

433

I₃^-

triiodide

i3-

434

HCCF⁺

fluoroacetylene cation

hccf+

435

HCCCl

Chloroacetylene

hcccl

436

HCCBr

bromoacetylene

hccbr

437

HFCO

formyl fluoride

hfco

438

COHCl

Formyl chloride

cohcl

439

COHBr

Formyl bromide

cohbr

440

BHF₂

Difluoroborane

bhf2

441

BHCl₂

Borane, dichloro-

bhcl2

442

CHCl₂

dichloromethyl radical

chcl2

443

CHBr₂

dibromomethyl radical

chbr2

444

HOClO

Chlorous acid

hoclo

445

CH₂FCl

fluorochloromethane

ch2fcl

446

CH₂BrF

Methane, bromofluoro-

ch2fbr

447

CH₂FI

fluoroiodomethane

ch2fi

448

CH₂ClI

chloroiodomethane

ch2cli

449

CH₂BrI

bromoiodomethane

ch2bri

450

CH₂I₂

Diiodomethane

ch2i2

451

SiH₂Cl₂

dichlorosilane

sih2cl2

452

CH₂CHF⁺

fluoroethene cation

ch2chf+

453

C₂H₃Cl

Ethene, chloro-

ch2chcl

454

C₂H₃Br

vinyl bromide

c2h3br

455

C₂H₃I

Vinyl iodide

c2h3i

456

CH₃OCl

methyl hypochlorite

ch3ocl

457

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

458

CHClCH₃

1-chloroethyl radical

chclch3

459

C₂H₅F

fluoroethane

c2h5f

460

CH₃CH₂Cl

Ethyl chloride

c2h5cl

461

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

462

C₂H₅Br

Ethyl bromide

etbr

463

C₂H₅I

Ethyl iodide

c2h5i

464

XeF₂

Xenon difluoride

xef2

465

B₄H₁₀

Tetraborane(10)

b4h10

466

C₄⁺

Carbon tetramer cation

c4+

467

C₄H₂

Diacetylene

c4h2

468

C₄H₂⁺

diacetlyene cation

c4h2+

469

C₂H₃CCH

1-Buten-3-yne

c2h3cch

470

H₂CCCCH₂

Butatriene

h2cccch2

471

C₄H₆

1-Methylcyclopropene

c3100047

472

C₄H₆

Cyclobutene

c822355

473

C₄H₆

Methylenecyclopropane

c6142730

474

CH₂CCHCH₃

1,2-Butadiene

butad12

475

CH₂CHCHCH₂

1,3-Butadiene

c106990

476

CH₃CCCH₃

2-Butyne

c503173

477

CHCCH₂CH₃

1-Butyne

c107006

478

CH₃CHCHCH₂

methylallyl radical

c4h7

479

C₄H₈

methylcyclopropane

mcp

480

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

481

CH₂CHCH₂CH₃

1-Butene

bute1

482

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

483

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

484

B(CH₃)₃

trimethylborane

bme3

485

Al(CH₃)₃

trimethyl aluminum

tma

486

C(CH₃)₃

Tert-butyl radical

tbutyl

487

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

488

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

489

CH₃CH(CH₃)CH₃

Isobutane

isobutane

490

SiH(CH₃)₃

trimethylsilane

trimsi

491

C₂N₂⁺

Cyanogen cation

c2n2+

492

P₄

Phosphorus tetramer

493

HCCCN

Cyanoacetylene

hcccn

494

C₃H₃N

acrylonitrile

ch2chcn

495

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

496

CH₃N₃

methyl azide

ch3n3

497

NH₂CCNH₂

Diaminoacetylene

daa

498

NH₂CH₂CN

Aminoacetonitrile

aan

499

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

500

C₂H₅CN

ethyl cyanide

c2h5cn

501

C₄H₆

Bicyclo[1.1.0]butane

c157335

502

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

503

H₂NCHCHNH₂

diaminoethylene

dae

504

CH₆N₃⁺

guanidinium

ch6n3+

505

C₃H₇N

Cyclopropylamine

cpram

506

C₃H₇N

Azetidine

azet

507

C₄H₈

cyclobutane

cbutane

508

C₂H₈N₂

Ethylenediamine

ethdiam

509

CH₃NHNHCH₃

dimethyl hydrazine

dmh

510

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

511

N(CH₃)₃

Trimethylamine

trimeam

512

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

513

P(CH₃)₃

trimethylphosphine

tmp

514

N(SiH₃)₃

trisilylamine

tsa

515

As(CH₃)₃

trimethyl arsine

tmas

516

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

517

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

518

Li₂O₂

dilithium dioxide

li2o2

519

K₂O₂

dipotassium dioxide

k2o2

520

B₂O₂

Diboron dioxide

b2o2

521

CO₃

Carbon trioxide

co3

522

CO₃^--

carbonate

co3--

523

CS₃^--

Carbonotrithioate

cs3--

524

NO₃

Nitrogen trioxide

no3

525

NO₃⁺

nitrogen trioxide cation

no3+

526

SO₃^-

Sulfur trioxide anion

so3-

527

SO₃⁺

Sulfur trioxide cation

so3+

528

SeO₃

selenium trioxide

seo3

529

TeO₃

Tellurium trioxide

teo3

530

HCO₃^-

bicarbonate anion

hco3-

531

HSO₃

Hydroxysulfonyl radical

hso3

532

NH₂NO₂

nitramide

nh2no2

533

C₂H₂CO

cyclopropenone

c2h2co

534

HCCCHO

2-propynal

hcccho

535

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

536

H₂CO₃

Carbonic acid

h2co3

537

H₂CS₃

thiocarbonic acid

h2cs3

538

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

539

H₂SO₃

Sulfurous acid

h2so3

540

C₂H₃NO

Nitrosoethylene

c2h3no

541

CH₃NCO

methylisocyante

ch3nco

542

HOCH₂CN

cyanomethanol

hoch2cn

543

CH₃COO^-

acetate anion

ch3coo-

544

CH₃ONO

Methyl nitrite

ch3ono

545

NH₂COOH

Carbamic acid

nh2cooh

546

H₃BO₃

Boric acid

h3bo3

547

H₃CO₃⁺

carbonic acid, protonated

h3co3+

548

C₃H₄O

2-Propyn-1-ol

c107197

549

C₃H₄O

allenol

c9000071

550

C₃H₄O

Cyclopropanone

cpone

551

C₃H₄O

Methylketene

c6004440

552

NH₂CONH₂⁺

Urea cation

urea+

553

NH₂CSNH₂

Thiourea

thiourea

554

C₂H₄O₂

1,3-dioxetane

c2h4o2

555

CH₃COOH

Acetic acid

ch3cooh

556

CH₃OCHO

methyl formate

ch3ocho

557

CHOCH₂OH

hydroxy acetaldehyde

haa

558

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

559

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

560

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

561

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

562

HCOOHH₂O

Formic acid water dimer

hcoohh2o

563

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

564

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

565

CH₃C(OH)=NH

Ethaninidic acid

eia

566

CH₃CHNOH

Acetaldoxime

acetaldoxime

567

CH₃CONH₂

Acetamide

acetamide

568

CH₃CSNH₂

Ethanethioamide

ch3csnh2

569

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

570

H₂NCOHNH₂⁺

urea, protonated

ureah+

571

C₂H₅OO

ethylperoxy radical

c2h5oo

572

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

573

C₃H₅OH

Cyclopropanol

cproh

574

C₃H₆O

2-Propen-1-ol

c107186

575

C₃H₆O

Acetone enol

enol

576

C₃H₆O

Oxetane

oxetane

577

C₃H₆O

Propylene oxide

prox

578

CH₃CH₂CHO

Propanal

propanal

579

CH₃COCH₃

Acetone

acetone

580

CH₃COCH₃^-

acetone anion

ch3coch3-

581

C₃H₆S

Thietane

thietane

582

C₃H₆S

Thiirane, methyl-

methiirane

583

CH₃CSCH₃

Thioacetone

ch3csch3

584

C₂H₆O₂

1,2-Ethanediol

ethdiol

585

CH₃OOCH₃

dimethylperoxide

dmp

586

CH₃SOCH₃

Dimethyl sulfoxide

dmso

587

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

588

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

589

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

590

HOCH₂CH₂NH₂

monoethanolamine

mea

591

C₃H₇OH

1-Propanol

proh

592

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

593

CH₃OC₂H₅

Ethane, methoxy-

etome

594

C₃H₇SH

1-Propanethiol

prsh

595

CH₃CHSHCH₃

2-Propanethiol

isoprsh

596

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

597

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

598

Na₂F₂

Sodium Fluoride Dimer

na2f2

599

Na₂Cl₂

Disodium dichloride

na2cl2

600

C₂F₂

difluoroacetylene

c2f2

601

C₂Cl₂

dichloroacetylene

c2cl2

602

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

603

FNO₂

Nitryl fluoride

fno2

604

FONO

Nitrosyl hypofluorite

fono

605

ClNO₂

Nitryl chloride

clno2

606

ClONO

chlorine nitrite

clono

607

BrONO

Bromine nitrite

brono

608

N₂F₂

(Z)-Difluorodiazene

n2f2_z

609

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

610

COFCl

Carbonic chloride fluoride

cofcl

611

CCl₂O

Phosgene

cl2co

612

COBr₂

Carbonic dibromide

cobr2

613

BF₃^-

Borane, trifluoro- anion

bf3-

614

BClF₂

Chlorodifluoroborane

bclf2

615

AlF₂Cl

Aluminum chloride difluoride

alclf2

616

ScF₃

Scandium trifluoride

ScF3

617

AlFCl₂

Aluminum dichloride fluoride

alcl2f

618

AlCl₃

Aluminum trichloride

alcl3

619

GaCl₃

Gallium trichloride

gacl3

620

BBr₃

Boron tribromide

bbr3

621

AlBr₃

Aluminum Bromide

albr3

622

ClO₃

Chlorine trioxide

clo3

623

ClO₃^-

chlorate anion

clo3-

624

BrO₃^-

Bromate anion

bro3-

625

CF₃

Trifluoromethyl radical

cf3

626

CF₃^-

Trifluoromethyl anion

cf3-

627

CF₃⁺

Trifluoromethyl cation

cf3+

628

SiF₃

Silicon trifluoride radical

sif3

629

SiF₃⁺

Silicon trifluoride cation

sif3+

630

CCl₃

Trichloromethyl radical

ccl3

631

CCl₃^-

Trichloromethyl anion

ccl3-

632

CCl₃⁺

Trichloromethyl cation

ccl3+

633

SiCl₃

trichlorosilyl radical

sicl3

634

SiCl₃⁺

trichlorosilyl cation

sicl3+

635

CBr₃

tribromomethyl radical

cbr3

636

F₂SO

Thionyl Fluoride

f2so

637

ClOOCl

Dichlorine dioxide

cloocl

638

FSSF

Difluorodisulfane

fssf

639

S₂F₂

Thio-thionyl fluoride

s2f2

640

SOCl₂

thionyl chloride

socl2

641

SeOCl₂

selenium oxychloride

seocl2

642

NF₃^-

Nitrogen trifluoride anion

nf3-

643

NF₃⁺

Nitrogen trifluoride cation

nf3+

644

PF₃

Phosphorus trifluoride

pf3

645

AsF₃

Arsenic trifluoride

asf3

646

PCl₃

Phosphorus trichloride

pcl3

647

SbF₃

Antimony Trifluoride

sbf3

648

AsCl₃

Arsenous trichloride

ascl3

649

SbCl₃

Antimony Trichloride

sbcl3

650

NBr₃

Nitrogen Tribromide

nbr3

651

PBr₃

Phosphorus tribromide

pbr3

652

AsBr₃

Arsenic tribromide

asbr3

653

NI₃

Nitrogen triiodide

ni3

654

PI₃

Phosphorus triiodide

pi3

655

ClSSCl

Disulfur dichloride

s2cl2

656

ClF₃

Chlorine trifluoride

clf3

657

BrF₃

Bromine trifluoride

brf3

658

IF₃

iodone trifluoride

if3

659

CHF₂Cl

difluorochloromethane

chf2cl

660

CHFCl₂

fluorodichloromethane

chfcl2

661

CDCl₃

trichloromethane-d

cdcl3

662

CHCl₃

Chloroform

chcl3

663

SiHCl₃

Trichlorosilane

sihcl3

664

CHFClBr

fluorochlorobromomethane

chfclbr

665

CHF₂I

difluoroiodomethane

chf2i

666

CHBr₂F

dibromofluoromethane

chbr2f

667

CHFClI

fluorochloroiodomethane

chfcli

668

CHCl₂I

dichloroiodomethane

chcl2i

669

CHClBr₂

Methane, dibromochloro-

chclbr2

670

CHBr₃

bromoform

chbr3

671

CHI₃

Iodoform

chi3

672

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

673

C₂H₂F₂

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

c2h2f2e

674

C₂H₂F₂

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

c2h2f2z

675

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

676

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

677

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

678

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

679

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

680

CHClCHCl

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

chclchcle

681

CHClCHCl

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

chclchclz

682

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

683

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

684

CH₃COF

Acetyl fluoride

ch3cof

685

CH₂ClCHO

chloroacetaldehyde

ch2clcho

686

CH₃COCl

Acetyl Chloride

ch3cocl

687

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

688

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

689

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

690

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

691

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

692

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

693

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

694

CH₂CFCH₃

2-fluoropropene

2fpro

695

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

696

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

697

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

698

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

699

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

700

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

701

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

702

CH₂FCH₂CH₃

1-Fluoropropane

prf1

703

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

704

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

705

CH₃CH₂CH₂Br

n-propyl bromide

prbr

706

CH₃CHBrCH₃

i-propyl bromide

iprbr

707

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

708

C₅H₄

pentatetraene

ptrene

709

C₅H₅

cyclopentadienyl radical

c5h5

710

C₅H₅^-

cylopentadienyl anion

c5h5-

711

C₅H₆

1,3-Cyclopentadiene

c542927

712

C₅H₆

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

c78808

713

C₅H₆

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

c2004695

714

C₅H₆

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

c1574409

715

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

716

C₅H₆

Cyclopropylacetylene

c6746947

717

C₅H₆

Propellane

propellane

718

C₅H₇

1,3-pentadienyl radical

pdyl

719

C₅H₇

cyclopentenyl radical

cpyl

720

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

721

C₅H₈

1,2-Pentadiene

c591957

722

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

723

C₅H₈

1,3-Pentadiene, (E)-

c2004708

724

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

725

C₅H₈

1,4-Pentadiene

c591935

726

C₅H₈

1-pentyne

a1pentyne

727

C₅H₈

2,3-Pentadiene

c591968

728

C₅H₈

Bicyclo[1.1.1]pentane

bcp

729

C₅H₈

Cyclobutane, methylene-

c1120565

730

C₅H₈

Cyclopentene

c142290

731

C₅H₈

Ethenylcyclopropane

c693867

732

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

733

C₅H₁₀

1-Butene, 2-methyl-

c563462

734

C₅H₁₀

2-Butene, 2-methyl-

c513359

735

C₅H₁₀

2-Pentene, (E)-

c646048

736

C₅H₁₀

2-Pentene, (Z)-

c627203

737

C₅H₁₀

Cyclopentane

c287923

738

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

739

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

740

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

741

C₅H₁₂

Butane, 2-methyl-

buta2

742

C₅H₁₂

Pentane

pentane

743

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

744

Si(CH₃)₄

tetramethylsilane

tms

745

N₂O₃

Dinitrogen trioxide

n2o3

746

C₃H₂N₂

Malononitrile

c3h2n2

747

CH₂N₄

1H-Tetrazole

1htz

748

C₃H₃N₂

imidazolyl radical

749

C₃H₃N₂^-

imidizolyl anion

im-

750

C₂H₃N₃

1H-1,2,4-Triazole

c288880

751

C₄H₄N

pyrrolide radical

c4h4n

752

C₄H₄N^-

pyrrolide anion

c4h4n-

753

C₃H₄N₂

1H-Imidazole

1himidaz

754

C₃H₄N₂

1H-Pyrazole

1hpyraz

755

C₃H₄N₂

2H-Imidazole

imid2h

756

C₃H₄N₂

4H-Imidazole

imid4h

757

C₄H₅N

(E)-2-Butenenitrile

c627269

758

C₄H₅N

(Z)-2-Butenenitrile

c1190767

759

C₄H₅N

2H-pyrrole

pyrrole2

760

C₄H₅N

3H-pyrrole

pyrrole3

761

C₄H₅N

Cyclopropanecarbonitrile

c5500210

762

C₄H₅N

Pyrrole

pyrrole

763

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

764

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

765

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

766

C₄H₆N⁺

pyrrole, protonated

ppyr

767

C₃H₆N₂

3-Aminopropionitrile

c151188

768

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

769

CH₃CH₂CH₂CN

Butanenitrile

c109740

770

C₅H₈

Bicyclo[2.1.0]pentane

c185944

771

C₅H₈

Spiropentane

c157404

772

C₄H₉N

Cyclobutylamine

cbam

773

C₄H₉N

Pyrrolidine

pyrrolidine

774

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

775

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

776

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

777

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

778

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

779

NH(C₂H₅)₂

diethylamine

dea

780

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

781

C₃O₂⁺

Carbon suboxide cation

c3o2+

782

MgCO₃

Magnesium Carbonate

mgco3

783

BeCO₃

Beryllium Carbonate

beco3

784

CaCO₃

Calcium Carbonate

caco3

785

ONONO

Nitrosyl nitrite

onono

786

PO₄^---

phosphate

po4---

787

SO₄^--

sulfate

so4--

788

HOONO₂

peroxy nitric acid

hoono2

789

HSO₄^-

bisulfate anion

hso4-

790

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

791

C₃H₂O₂

Propiolic acid

c3h2o2

792

CHOCOOH

oxo acetic acid

oaa

793

CHOOCHO

diformyl ether

choocho

794

H₂SO₄

Sulfuric acid

h2so4

795

H₂SeO₄

Selenic acid

h2seo4

796

C₃H₃NO

Oxazole

oxazole

797

C₃H₃NS

Thiazole

thiazole

798

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

799

CH₃NO₃

Methyl nitrate

ch3no3

800

H₃PO₄

Phosphoric Acid

h3po4

801

C₄H₄O

Furan

furan

802

C₄H₄O⁺

Furan cation

furan+

803

CH₃COCCH

3-butyn-2-one

c1423605

804

C₄H₄S

Thiophene

furans

805

C₄H₄Se

selenophene

c4h4se

806

C₃H₄O₂

β–Propiolactone

beta

807

C₃H₄O₂

2-Propenoic acid

propenoic2

808

C₃H₄O₂

Methyl glyoxal

megly

809

C₃H₄O₂

propanedial

810

C₃H₄O₂

propenalol

811

HOCHCCHOH

allenediol

aldiol

812

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

813

C₂H₄O₃

trioxolane124

triox

814

HOCH₂COOH

Hydroxyacetic acid

hac

815

CH₂CHCONH₂

Acrylamide

c79061

816

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

817

CH₅N₃S

Hydrazinecarbothioamide

c79196

818

H₂NCH₂COOH

Glycine

glycine

819

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

820

C₄H₆O

cis-2-butenal

butenal2c

821

C₄H₆O

Cyclobutanone

cbutone

822

C₄H₆O

Furan, 2,3-dihydro-

furan23h

823

C₄H₆O

Furan, 2,5-dihydro-

furan25h

824

CH₂CHOCHCH₂

Vinyl ether

vinylether

825

CHOCHCHCH₃

2-Butenal

butenal2

826

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

827

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

828

CH₂CHSCHCH₂

Divinyl sulfide

divis

829

C₂H₆N₂O

Urea, methyl-

c598505

830

C₃H₆O₂

1,3-Dioxolane

dioxolane

831

CH₃CH₂COOH

Propanoic Acid

propanoic

832

CH₃COOCH₃

methyl acetate

aame

833

HCOOC₂H₅

Ethyl formate

faee

834

C₂H₆O₂S

Dimethyl sulfone

c67710

835

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

836

C₃H₇NO

dimethylformamide

dmf

837

C₃H₇NO

Propanamide

propanam

838

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

839

C₄H₈O

Cyclobutanol

c2919235

840

C₄H₈O

Furan, tetrahydro-

thf

841

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

842

CH₃COCH₂CH₃

2-Butanone

buta2one

843

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

844

CHOCH₂CH₂CH₃

Butanal

butanal

845

C₄H₈S

Thiophene, tetrahydro-

tht

846

C₃H₈O₂

1,3-Propanediol

c504632

847

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

848

C₃H₈O₂

Methane, dimethoxy-

c109875

849

C₃H₈O₂

Propylene glycol

c57556

850

C₃H₈S₂

1,3-Propanedithiol

c109808

851

C₄H₁₀O

1-Butanol

butanol1

852

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

853

C₄H₁₀O

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

butanol2

854

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

855

C₄H₁₀O

Ethoxy ethane

etoet

856

C₄H₁₀O

Methyl propyl ether

meopr

857

C₄H₁₀O

Propane, 2-methoxy-

c598538

858

C₄H₁₀O⁺

1-Butanol cation

butanol1+

859

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

860

C₂H₅SC₂H₅

Diethyl sulfide

etset

861

C₄H₉SH

1-Butanethiol

bush

862

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

863

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

864

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

865

FNO₃

Fluorine nitrate

fno3

866

ClONO₂

Chlorine nitrate

clono2

867

BrONO₂

Bromine nitrate

brono2

868

TiCl₄

Titanium tetrachloride

ticl4

869

ClO₄^-

perchlorate anion

clo4-

870

BF₄^-

tetrafluoroboron anion

bf4-

871

ClFO₃

Perchloryl fluoride

clfo3

872

SO₂Cl₂

Sulfuryl chloride

so2cl2

873

F₃NO

Nitrogen trifluoride oxide

f3no

874

F₃PO

Phosphoryl fluoride

pf3o

875

Cl₃PO

Phosphoryl chloride

pcl3o

876

CF₄

Carbon tetrafluoride

cf4

877

SiF₄

Silicon tetrafluoride

sif4

878

TiF₄

Titanium tetrafluoride

tif4

879

CFCl₃

Trichloromonofluoromethane

cfcl3

880

CF₃Br

Bromotrifluoromethane

cf3br

881

GeF₄

Germanium tetrafluoride

gef4

882

CCl₄

Carbon tetrachloride

ccl4

883

CCl₄⁺

Carbon tetrachloride cation

ccl4+

884

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

885

SiCl₄

Silane, tetrachloro-

sicl4

886

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

887

CF₃I

trifluoroiodomethane

cf3i

888

CBrCl₃

Methane, bromotrichloro-

cbrcl3

889

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

890

GeCl₄

Germanium Tetrachloride

gecl4

891

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

892

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

893

CCl₃I

trichloroiodomethane

ccl3i

894

CFBr₃

fluorotribromomethane

cfbr3

895

CFClBrI

fluorochlorobromoiodomethane

cfclbri

896

CBr₃Cl

tribromochloromethane

cbr3cl

897

CF₂I₂

difluorodiiodomethane

cf2i2

898

CBr₄

Carbon tetrabromide

cbr4

899

CCl₂I₂

dichlorodiiodomethane

ccl2i2

900

SiBr₄

Silicon tetrabromide

sibr4

901

CBr₃I

tribromoiododmethane

cbr3i

902

GeBr₄

Germanium tetrabromide

gebr4

903

CI₄

tetraiodomethane

ci4

904

SiI₄

silicon tetraiodide

sii4

905

ClOF₃

Chlorine trifluoride oxide

clof3

906

SeF₄

Selenium tetrafluoride

sef4

907

SCl₄

Sulfur tetrachloride

scl4

908

C₂HF₃

Trifluoroethylene

c2hf3

909

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

910

CHClCCl₂

Trichloroethylene

chclccl2

911

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

912

HClO₄

perchloric acid

hclo4

913

HSO₃F

Fluorosulfonic acid

hso3f

914

CF₃OH

trifluoromethanol

cf3oh

915

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

916

CHClCCHCl

1,3-dichloroallene

chclcchcl

917

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

918

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

919

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

920

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

921

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

922

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

923

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

924

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

925

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

926

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

927

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

928

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

929

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

930

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

931

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

932

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

933

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

934

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

935

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

936

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

937

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

938

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

939

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

940

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

941

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

942

CH₃CClCHCH₃

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

bute2cl2e

943

CH₃CClCHCH₃

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

bute2cl2z

944

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

945

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

946

C₄H₉F

1-fluorobutane

butaf1

947

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

948

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

949

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

950

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

951

XeF₄

Xenon tetrafluoride

xef4

952

C₂H₂N₂O

Furazan

furazan

953

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

954

NH₃BF₃

Amminetrifluoroboron

nh3bf3

955

C₆H₂

hexatriyne

c6h2

956

C₆H₄

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

c6h4e

957

C₆H₄

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

c6h4z

958

C₆H₄

Benzyne

benzyne

959

C₆H₅

phenyl

960

C₆H₅^-

phenyl anion

phenyl-

961

C₆H₆

Prismane

prismane

962

C₆H₆

1,2,4,5-Hexatetraene

ht1245

963

C₆H₆

2,4-Hexadiyne

hexadiyne

964

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

965

C₆H₆

Benzene

benzene

966

C₆H₆

Benzvalene

967

C₆H₆

Dewar Benzene

dewar

968

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

969

C₆H₆

Trimethylenecycopropane

tmcp

970

C₆H₆⁺

Benzene cation

c6h6+

971

C₆H₇⁺

benzene, protonated

c6h7+

972

C₆H₈

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

c821078

973

C₆H₈

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

c59660650

974

C₆H₈

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

hexatri135

975

C₆H₈

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

hetr234c

976

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

977

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

978

C₆H₈

3-Methylenecyclopentene

c930267

979

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

980

C₆H₈

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

c30830207

981

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

982

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

983

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

984

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

985

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

986

C₆H₁₀

1,5-Hexadiene

c592427

987

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

988

C₆H₁₀

1-Hexyne

hexyne1

989

C₆H₁₀

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

hexdi24ee

990

C₆H₁₀

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

hexdi24ez

991

C₆H₁₀

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

hexdi24zz

992

C₆H₁₀

2-Hexyne

c764352

993

C₆H₁₀

3-Hexyne

hexyne3

994

C₆H₁₀

cyclohexene

995

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

996

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

997

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

998

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

999

C₆H₁₂

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

dmcb12t

1000

C₆H₁₂

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

dmcb13t

1001

C₆H₁₂

(E)-2-Hexene

e2hexene

1002

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1003

C₆H₁₂

(E)-hex-3-ene

e3hexene

1004

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1005

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1006

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1007

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1008

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1009

C₆H₁₂

3-methylenepentane

c760214

1010

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1011

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1012

C₆H₁₂

Cyclohexane

cyclohexane

1013

C₆H₁₂

Cyclopentane, methyl-

c96377

1014

C₆H₁₂

Ethylcyclobutane

c4806615

1015

C₆H₁₂

hex-1-ene

hexene1

1016

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1017

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1018

C₆H₁₄

Hexane

hexane

1019

C₆H₁₄

Pentane, 2-methyl-

penta2

1020

C₆H₁₄

Pentane, 3-methyl-

penta3

1021

C₄N₂

2-Butynedinitrile

c4n2

1022

C₄H₂N₂

Fumaronitrile

c4h2n2

1023

C₂H₂N₄

sym-tetrazine

ttz

1024

C₃H₃N₃

1,3,5-Triazine

triazine135

1025

CH₃N₅

5-Aminotetrazole

c4418615

1026

C₄H₄N₂

1,3-Diazine

diazine13

1027

C₄H₄N₂

Pyrazine

pyrazine

1028

C₄H₄N₂

Pyridazine

pyridazine

1029

C₄H₄N₂

Succinonitrile

c110612

1030

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1031

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1032

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1033

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1034

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1035

C₅H₅N

Pyridine

pyridine

1036

B₃N₃H₆

borazine

1037

C₆H₆

Fulvene

fulvene

1038

C₅H₆N⁺

Pyridinium

c5h6n

1039

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1040

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1041

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1042

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1043

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1044

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1045

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1046

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1047

C₅H₉N

Pentanenitrile

c110598

1048

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1049

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1050

C₅H₁₁N

Cyclopentanamine

cypentam

1051

C₅H₁₁N

Piperidine

piper

1052

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1053

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1054

Li₂CO₃

Lithium Carbonate

li2co3

1055

Na₂CO₃

Sodium Carbonate

na2co3

1056

C₂O₄^--

oxalate anion

c2o4

1057

MgSO₄

Magnesium Sulfate

mgso4

1058

C₂H₂O₄

Oxalic Acid

oxalic

1059

C₂H₃NO₃

Oxamic acid

oxamic

1060

C₄H₄O₂

2(5H)-Furanone

furanone

1061

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1062

C₂H₄N₂O₂

Oxalamide

oxalamide

1063

C₂H₄N₂S₂

Ethanedithioamide

c79403

1064

C₂H₄CO₃

Ethylene carbonate

etco3

1065

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1066

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1067

C₂H₄O₄

Formic acid dimer

fadimer

1068

C₄H₅NO

3-Methylisoxazole

isox3m

1069

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1070

C₄H₅NS

4-Methylthiazole

c693958

1071

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1072

C₅H₆O

2H-Pyran

pyran2

1073

C₅H₆O

2-methylfuran

furan2m

1074

C₅H₆O

3-Methylfuran

furan3m

1075

C₅H₆O

Pentadienal

pdal

1076

C₅H₆S

Thiophene, 2-methyl-

c554143

1077

C₅H₆S

Thiophene, 3-methyl-

c616444

1078

C₄H₆O₂

γ–Butyrolactone

c96480

1079

C₄H₆O₂

2,3-Butanedione

c431038

1080

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1081

C₄H₆O₂

Crotonic Acid

crot

1082

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1083

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1084

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1085

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1086

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1087

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1088

C₄H₆OS

Vinyl sulfoxide

c1115157

1089

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1090

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1091

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1092

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1093

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1094

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1095

C₄H₇NO

2-Pyrrolidinone

c616455

1096

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1097

C₄H₇NO

Methacrylamide

c79390

1098

C₄H₇NO

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

c1120645

1099

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1100

C₃H₇ONO

Propyl nitrite

prono

1101

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1102

CH₃CH(NH₂)COOH

Alanine

alanine

1103

CH₃NHCH₂COOH

Sarcosine

sarcosine

1104

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1105

NH₂COOC₂H₅

Urethane

urethane

1106

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1107

C₅H₈O

Cyclopentanone

c120923

1108

C₅H₈O

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

c1487156

1109

C₅H₈O

Methyl cyclopropyl ketone

c765435

1110

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1111

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1112

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1113

C₄H₈O₂

1,3-Dioxane

dioxan13

1114

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1115

C₄H₈O₂

1,4-Dioxane

dioxan14

1116

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1117

C₄H₈O₂

Ethyl acetate

c141786

1118

C₄H₈OS

s-Ethyl thioacetate

c625605

1119

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1120

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1121

C₄H₉NO

Butanamide

c541355

1122

C₄H₉NO

Propanamide, 2-methyl-

c563837

1123

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1124

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1125

C₅H₁₀O

2-methylbutyraldehyde

2meba

1126

C₅H₁₀O

2-Pentanone

mpk

1127

C₅H₁₀O

3-Pentanone

dek

1128

C₅H₁₀O

Cyclopentanol

c96413

1129

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1130

C₅H₁₀O

Pentanal

pal

1131

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1132

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1133

C₅H₁₀S

Cyclopentanethiol

c1679078

1134

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1135

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1136

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1137

C₄H₁₀O₂

1,3-Butanediol

budiol13

1138

C₄H₁₀O₂

1,4-Butanediol

budiol14

1139

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1140

C₄H₁₀OS

Diethyl sulfoxide

c70291

1141

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1142

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1143

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1144

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1145

C₅H₁₂O

1-Pentanol

pentanol1

1146

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1147

C₅H₁₂O

2-Pentanol

peol2

1148

C₅H₁₂O

3-Pentanol

pentan3ol

1149

C₅H₁₂O

Butane, 1-methoxy-

meobu

1150

C₅H₁₂O

Propane, 1-ethoxy-

proet

1151

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1152

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1153

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1154

C₅H₁₂S

1-Pentanethiol

c110667

1155

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1156

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1157

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1158

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1159

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1160

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1161

C₅H₁₂S

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

c6163640

1162

C₄F₂

difluorobutadiyne

c4f2

1163

ClCOClCO

Oxalyl chloride

oxcl

1164

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1165

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1166

B₂F₄

Diboron tetrafluoride

b2f4

1167

B₂Cl₄

Diboron tetrachloride

b2cl4

1168

C₂F₄

Tetrafluoroethylene

c2f4

1169

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1170

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1171

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1172

CFClCClF

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

cfclcclf

1173

CFClCFCl

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

cfclcfcl

1174

C₂FCl₃

fluorotrichloroethene

c2fcl3

1175

C₂Cl₄

Tetrachloroethylene

c2cl4

1176

C₂Br₄

tetrabromoethene

c2br4

1177

CF₃OF

Trifluoromethylhypofluorite

cf3of

1178

SiF₅^-

silicon pentafluoride anion

sif5-

1179

SOF₄

Sulfur tetrafluoride oxide

sof4

1180

PF₅

Phosphorus pentafluoride

pf5

1181

AsF₅

Arsenic pentafluoride

asf5

1182

PCl₅

Phosphorus pentachloride

pcl5

1183

SF₅

Sulfur pentafluoride

sf5

1184

SF₅⁺

pentafluoro sulfur cation

sf5+

1185

SbCl₅

Antimony pentachloride

sbcl5

1186

BrF₅

bromine pentafluoride

brf5

1187

ClF₅

chlorinepentafluoride

clf5

1188

IF₅

pentafluoroiodine

if5

1189

CF₃CHO

trifluoroacetaldehyde

cf3cho

1190

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1191

CHFClCHClF

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

chfclchclf

1192

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1193

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1194

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1195

CHFClCHFCl

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

chfclchfcl

1196

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1197

CHCl₂CHCl₂

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

chcl2chcl2

1198

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1199

CF₃COOH

trifluoroacetic acid

cf3cooh

1200

C₄H₃ClO

Furan, 2-chloro

fur2cl

1201

C₄H₃ClO

Furan,3-chloro

fur3cl

1202

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1203

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1204

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1205

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1206

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1207

C₄H₈Cl₂

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

c2211678

1208

C₄H₈Cl₂

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

c4028562

1209

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1210

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1211

C₄H₈O₂

Butanoic acid

bua

1212

C₆H₅CH₂

benzyl radical

benzyl

1213

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1214

C₆H₅CH₃

toluene

1215

C₇H₈

cycloheptatriene

cht

1216

C₇H₈

Norbornadiene

norbor

1217

C₇H₈

Quadricyclane

qucy

1218

C₇H₁₂

Norbornane

nor

1219

C₇H₁₄

cycloheptane

c7h14

1220

C₇H₁₆

2-methylhexane

2mhex

1221

C₇H₁₆

3-methylhexane

hex3m

1222

C₇H₁₆

heptane

1223

CH(CN)₃

tricyanomethane

mecn3

1224

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1225

C₆H₇N

2-Methylpyridine

1226

C₆H₅NH₂

aniline

1227

C₆H₁₃N

2-Methylpiperidine

pip2m

1228

C₆H₁₃N

cyclohexanamine

cham

1229

C₆H₁₅N

triethylamine

tea

1230

N₂O₅

Dinitrogen pentoxide

n2o5

1231

C₄H₂O₃

Maleic Anhydride

malan

1232

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1233

C₅H₄O₂

furfural

1234

C₆H₅O

phenoxy radical

phenoxy

1235

C₅H₅NO

2(1H)-Pyridinone

c72762006

1236

C₅H₅NO

2(3H)-Pyridinone

c9000048

1237

C₅H₅NO

2(5H)-Pyridinone

c9000037

1238

C₅H₅NO

2-Pyridinol

c109104

1239

C₅H₅NO

3(2H)-Pyridinone

c9000004

1240

C₅H₅NO

3(4H)-Pyridinone

c9000026

1241

C₅H₅NO

3(6H)-Pyridinone

c9000015

1242

C₅H₅NO

3-Pyridinol

c109002

1243

C₅H₅NO

4(1H)-Pryidinone

c9000060

1244

C₅H₅NO

4(3H)-Pryidinone

c9000059

1245

C₅H₅NO

4-Pyridinol

c626642

1246

C₆H₅OH

phenol

1247

C₆H₆O

2,4-Cyclohexadienone

c24599573

1248

C₆H₆O

2,5-Cyclohexadienone

c5664335

1249

C₆H₅SH

Benzenethiol

phsh

1250

HO₂CCHNH₂CH₂OH

Serine

serine

1251

C₅H₈O₂

Acetylacetone

acac

1252

C₄H₈O₂S

Sulfolane

sulfolane

1253

C₇H₁₀

Norbornene

norbornene

1254

CH(C₂H₃)₃

trivinyl methane

tvm

1255

C₆H₁₀O

cyclohexanone

chexo

1256

C₆H₁₂O

hexanal

c6h12o

1257

C₃H₇OC₃H₇

di-n-propyl ether

propr

1258

F₂CCCF₂

tetrafluoroallene

pfa

1259

CF₃COO^-

trifluoro acetate anion

cf3coo-

1260

CF₃COF

trifluoroacetyl fluoride

cf3cof

1261

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1262

PF₆

Hexafluorophosphate neutral

pf6

1263

PF₆^-

Hexafluorophosphate ion

pf6-

1264

SeF₆

Selenium hexafluoride

sef6

1265

SF₅Cl

sulfur chloropentafluoride

sf5cl

1266

CF₃CHF₂

pentafluoroethane

cf3chf2

1267

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1268

CF₃CHCl₂

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

cf3chcl2

1269

CHCl₂CClF₂

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

chcl2cclf2

1270

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1271

C₆H₅F

Fluorobenzene

bzf

1272

C₆H₅Cl

chlorobenzene

bzcl

1273

C₆H₅Br

bromobenzene

bzbr

1274

C₈H₆

Calicene

calicene

1275

C₆H₅CCH

phenylacetylene

phac

1276

C₈H₆

benzocyclobutadiene

bcbd

1277

C₈H₆

Pentalene

pentalene

1278

C₆H₅CHCH₂

Styrene

styrene

1279

C₈H₈

cubane

1280

C₈H₈

cyclooctatetraene

cot

1281

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1282

CH₃C₆H₄CH₃

meta-xylene

mxylene

1283

CH₃C₆H₄CH₃

paraxylene

pxylene

1284

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1285

C₈H₁₆

cyclooctane

cyclooct

1286

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1287

C₈H₁₈

Octane

c8h18

1288

C₆H₅CN

phenyl cyanide

phcn

1289

C₆H₁₂N₂

Triethylenediamine

ted

1290

C₄O₄^--

squarate dianion

c4o4--

1291

S₄N₄

Tetrasulfur tetranitride

s4n4

1292

S₈

Octasulfur

1293

C₆H₄O₂

parabenzoquinone

pbq

1294

C₄H₄N₂O₂

Uracil

uracil

1295

C₆H₅OCH₃

Anisole

anisole

1296

C₅H₉NO₂

Proline

proline

1297

C₆H₁₂O₂

Methyl pivalate

c598981

1298

C₆H₁₂O₂

Hexanoic acid

hexa

1299

C₄F₄

tetrafluorcyclobutadiene

c4f4

1300

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1301

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1302

CF₂ClCF₂Cl

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

cf2clcf2cl

1303

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1304

CF₂ClCFCl₂

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

cf2clcfcl2

1305

CF₃CCl₃

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

cf3ccl3

1306

C₂F₆

hexafluoroethane

c2f6

1307

C₂Cl₆

hexachloroethane

c2cl6

1308

IF₇

Iodine heptafluoride

if7

1309

C₆H₄F₂

metadifluorobenzene

mdfb

1310

C₆H₄F₂

orthodifluorobenzene

odfb

1311

C₆H₄F₂

1,4-difluorobenzene

pdfb

1312

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1313

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1314

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1315

C₆H₅NO

nitrosobenzene

bzno

1316

C₉H₈

Indene

indene

1317

C₉H₈

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

snt

1318

C₉H₁₂

n-propyl benzene

prbz

1319

C₉H₂₀

Nonane

nonane

1320

C(CN)₄

tetracyanomethane

c5n4

1321

C₅H₄N₄

purine

1322

C₈H₇N

Indole

indole

1323

C₃H₃N₃O₃

cyanuric acid

cyanuric

1324

C₆H₅NO₂

Nitrobenzene

c6h5no2

1325

C₆H₅COOH

benzoic acid

benzo

1326

CH₃COC₆H₅

acetophenone

acph

1327

C₃Cl₃N₃

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

c3cl3n3

1328

C₃F₆

hexafluoropropene

c3f6

1329

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1330

C₈H₁₈O

1-Octanol

octanol

1331

C₁₀H₈

Azulene

azu

1332

C₁₀H₈

naphthalene

naph

1333

C₁₀H₁₀

bullvalene

bullv

1334

C₁₀H₁₆

adamantane

1335

C₆N₄

Tetracyanoethylene

tcne

1336

C₆N₄^-

tetracyanoethylene anion

tcne-

1337

C₁₀H₂₂

Decane

decane

1338

C₄F₆

perfluorobutadiene

c4f6

1339

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1340

C₃F₈

perfluoropropane

c3f8

1341

Fe(CO)₅

Iron pentacarbonyl

ipc

1342

Fe(C₅H₅)₂

ferrocene

fecp2

1343

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1344

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1345

C₁₂H₈

Acenaphthylene

acenaph

1346

C₁₂H₈

biphenylene

biph

1347

C₁₂H₁₀

biphenyl

1348

C₁₂H₁₀

Heptalene

heptalene

1349

C₆H₁₂O₆

Inositol

inositol

1350

C₆F₆

hexafluorobenzene

c6f6

1351

S₂F₁₀

disulphur decafluoride

s2f10

1352

C₁₃H₁₀

Fluorene

fluorene

1353

C₁₄H₁₀

Anthracene

anth

1354

C₁₄H₁₀

Phenanthrene

phenanthrene

1355

C₁₄H₁₄

Bibenzyl

bibenzyl

1356

C₁₂H₁₀N₂

azobenzene

1357

C₆H₅COC₆H₅

benzophenone

1358

C₁₆H₁₀

Pyrene

pyrene

1359

C₁₈H₁₂

Tetracene

tetracene

1360

C₁₉H₁₆

Triphenylmethane

tpm

1361

C₂₄H₁₂

Coronene

coronene

1362

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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