CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T) /TZVP

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Na	Sodium atom	²S	K_h
14	K	Potassium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH	sodium hydride	¹Σ	C_∞v
18	NaH⁺	sodium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge	Germanium atom	³P	K_h
76	Ge^-	Germanium anion	⁴S	K_h
77	Ge⁺	Germanium cation	²P	K_h
78	CH	Methylidyne	²Π_1/2	C_∞v
79	SiH	Silylidyne	²Π	C_∞v
80	SiH^-	silicon monohydride anion	³Σ	C_∞v
81	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
82	GeH	germylidene	²Π	C_∞v
83	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
84	CH₂	Methylene	³B₁	C_2v
85	CH₂	Methylene	³Σ_G	D_∞h
86	CH₂	Methylene	¹A₁	C_2v
87	CH₂^-	methylene anion	²B₁	C_2v
88	CH₂⁺	methylene cation	²A₁	C_2v
89	CH₂⁺	methylene cation	²Π	D_∞h
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	HS	Mercapto radical	²Π	C_∞v
153	HS^-	mercapto anion	¹Σ	C_∞v
154	HS⁺	sulfur monohydride cation	³Σ	C_∞v
155	CrH	Chromium hydride	⁶Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	H₂O	Water	¹A₁	C_2v
161	H₂O^-	water anion	²A₁	C_2v
162	H₂O^-	water anion	²A^'	C_s
163	H₂O⁺	water cation	²B₁	C_2v
164	HDO	Water-d1	¹A₁	C_2v
165	H₂S	Hydrogen sulfide	¹A₁	C_2v
166	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
167	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
168	H₂Se	Hydrogen selenide	¹A₁	C_2v
169	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
170	H₃O⁺	hydronium cation	¹A₁	C_3v
171	H₃S⁺	Sulfonium cation	¹A₁	C_3v
172	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
173	F	Fluorine atom	²P	K_h
174	F^-	Fluorine atom anion	¹S	K_h
175	F⁺	Fluorine atom cation	³S	K_h
176	F⁺	Fluorine atom cation	¹D	K_h
177	Cl	Chlorine atom	²P	K_h
178	Cl^-	Chlorine atom anion	¹S	K_h
179	Cl⁺	Chlorine atom cation	³P	K_h
180	Cl⁺	Chlorine atom cation	¹D	K_h
181	Br	Bromine atom	²P	K_h
182	Br^-	Bromine atom anion	¹S	K_h
183	Br⁺	Bromine atom cation	³P	K_h
184	HF	Hydrogen fluoride	¹Σ	C_∞v
185	HF^-	hydrogen fluoride anion	²Σ	C_∞v
186	HF⁺	hydrogen fluoride cation	²Π	C_∞v
187	HCl	Hydrogen chloride	¹Σ	C_∞v
188	HCl^-	hydrogen chloride anion	²Σ	C_∞v
189	HCl⁺	hydrogen chloride cation	²Π	C_∞v
190	HBr	hydrogen bromide	¹Σ	C_∞v
191	HBr^-	hydrogen bromide anion	²Σ	C_∞v
192	HBr⁺	hydrogen bromide cation	²Π	C_∞v
193	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
194	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
195	Ne	Neon atom	¹S	K_h
196	Ne	Neon atom
197	Ne⁺	Neon atom cation	²P	K_h
198	Ar	Argon atom	¹S	K_h
199	Kr	Krypton atom	¹S	K_h
200	Kr⁺	Krypton cation	²P	K_h
201	HeLi⁺	Helium Lithium cation
202	NeH	neon hydrogen	²Σ	C_∞v
203	ArH⁺	Argon hydride cation	¹Σ	C_∞v
204	KrH⁺	Protonated Krypton	¹Σ	C_∞v
205	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
206	Li₂	Lithium diatomic	¹Σ_g	D_∞v
207	NaLi	lithium sodium	¹Σ	C_∞v
208	LiK	Lithium Potassium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
212	NaK	Sodium Potassium	¹Σ	C_∞v
213	NaK⁺	Sodium Potassium diatomic cation		1
214	K₂	Potassium diatomic	¹Σ_g	D_∞h
215	LiBe	Lithium Beryllium	²Σ	C_∞v
216	LiMg	Lithium magnesium	²Σ	C_∞v
217	NaBe	Sodium Beryllium	²Σ	C_∞v
218	NaMg	Sodium Magnesium	²Σ	C_∞v
219	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
220	Be₂	Beryllium diatomic	³Π_g	D_∞h
221	BeMg	Beryllium Magnesium	¹Σ	C_∞v
222	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
223	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
224	LiB	Lithium boride	³Π	C_∞v
225	LiAl	Lithium Aluminum
226	NaAl	Sodium aluminum	¹Σ	C_∞v
227	BeB	Beryllium monoboride	²Π	C_∞v
228	B₂	Boron diatomic	³Σ_g	D_∞h
229	B₂	Boron diatomic	¹Σ_g	D_∞h
230	B₂	Boron diatomic	⁵Σ_u	D_∞h
231	B₂⁺	Boron diatomic cation	²Π	D_∞h
232	BAl	Boron Aluminum	³Σ	C_∞v
233	BGa	Boron Gallium	³Σ	C_∞v
234	AlGa	Aluminum Gallium	³Σ	C_∞v
235	AlGa	Aluminum Gallium	¹Σ	C_∞v
236	Ga₂	Gallium diatomic	³P_iu
237	HBBH	Diborane(2)	³Σ_G	D_∞h
238	LiBH₄	Lithium borohydride	¹A₁	C_3v
239	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
240	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
241	B₂H₆	Diborane	¹A_g	D_2h
242	B₂H₆⁺	Diborane cation
243	Al₂H₆	dialane	¹A_G	D_2h
244	Ga₂H₆	digallane	¹A_G	D_2h
245	LiC	Lithium Carbide	⁴Σ	C_∞v
246	BeC	Beryllium Carbide	³Σ^-	C_∞v
247	BeC	Beryllium Carbide
248	CaC	Calcium monocarbide
249	BC	boron monocarbide	⁴Σ^-	C_∞v
250	AlC	Aluminum carbide	⁴Σ	C_∞v
251	BSi	Boron silicide	⁴Σ	C_∞v
252	BSi	Boron silicide	²Σ	C_∞v
253	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
254	C₂	Carbon diatomic	³Σ_g^-
255	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
256	SiC	silicon monocarbide	³Σ	C_∞v
257	SiC	silicon monocarbide	¹Σ	C_∞v
258	GeC	Germanium monocarbide	¹Σ	C_∞v
259	GeC	Germanium monocarbide
260	SiGe	Silicon Germanium
261	Ge₂	Germanium diatomic	³Σ_g	D_∞h
262	C₂H	Ethynyl radical	²Σ	C_∞v
263	C₂H^-	Ethynyl anion	¹Σ	C_∞v
264	C₂H₂	Acetylene	¹Σ_g	D_∞h
265	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
266	C₂H₂⁺	acetylene cation
267	CCH₂	vinylidene	³B₂	C_2v
268	H₂CC^-	vinylidene anion
269	HCCH^-	acetylene anion
270	HCCH^-	acetylene anion
271	Si₂H₂	disilyne
272	Si₂H₂	disilyne
273	Si₂H₂	disilyne
274	Si₂H₂	disilyne
275	CH₃Li	methyl lithium	¹A₁	C_3v
276	CH₂BH	methyleneborane	¹A₁	C_2v
277	C₂H₃	vinyl	²A^'	C_s
278	C₂H₃^-	vinyl anion	¹A^'	C_s
279	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
280	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
281	C₂H₄	Ethylene	¹A_g	D_2h
282	C₂H₄^-	Ethylene anion	²A_g	C_2h
283	C₂H₄⁺	Ethylene cation	²B₃	D₂
284	Si₂H₄	Disilene
285	Si₂H₄	Disilene
286	Si₂H₄	Disilene
287	CH₃BH₂	methylborane	¹A^'	C_s
288	C₂H₅	Ethyl radical	²A^'	C_s
289	C₂H₅^-	Ethyl anion	¹A^'	C_s
290	C₂H₆	Ethane	¹A_1g	D_3d
291	C₂H₆	Ethane	¹A₁^'	D_3h
292	C₂H₆⁺	ethane cation	²B_g	C_2h
293	Si₂H₆	disilane	¹E_u	D_3d
294	C₂H₇⁺	Ethane, protonated	¹A	C₂
295	LiN	Lithium Nitride	³Σ	C_∞v
296	LiP	Lithium monophosphide
297	LiP	Lithium monophosphide
298	BeN	Beryllium mononitride	⁴Σ	C_∞v
299	BeN	Beryllium mononitride	²Π	C_∞v
300	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
301	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
302	MgN	Magnesium Nitride
303	MgN	Magnesium Nitride
304	BP	Boron monophosphide	³Π	C_∞v
305	BP	Boron monophosphide	¹Σ	C_∞v
306	AlP	Aluminum monophosphide	³Σ	C_∞v
307	AlP	Aluminum monophosphide	³Π	C_∞v
308	AlP	Aluminum monophosphide	¹Σ	C_∞v
309	GaN	Gallium mononitride	³Π	C_∞v
310	GaN	Gallium mononitride	¹Σ	C_∞v
311	GaP	Gallium monophosphide	³Σ	C_∞v
312	GaP	Gallium monophosphide	¹Σ	C_∞v
313	GaAs	Gallium arsenide	³Π
314	GaAs	Gallium arsenide	¹Σ
315	BN	boron nitride	³Π	C_∞v
316	BN	boron nitride	¹Σ	C_∞v
317	CN	Cyano radical	²Σ	C_∞v
318	CN^-	cyanide anion	¹Σ	C_∞v
319	SiP	Silicon monophosphide	²Π	C_∞v
320	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
321	N₂	Nitrogen diatomic
322	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
323	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
324	PN	Phosphorus mononitride	¹Σ	C_∞v
325	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
326	AsN	Arsenic mononitride	¹Σ	C_∞v
327	AsP	Arsenic monophosphide	¹Σ	C_∞v
328	HCN	Hydrogen cyanide	¹Σ	C_∞v
329	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
330	HNC⁺	hydrogen isocyanide cation
331	HCP⁺	Phosphaethyne cation
332	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
333	LiNH₂	lithium amide
334	HBNH	Boranimine	¹Σ	C_∞v
335	CNH₂	Aminomethylidyne radical	²B₂	C_2v
336	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
337	HCNH	methyleneazane	²A^'	CS cis
338	HCNH	methyleneazane	²A^'	CS trans
339	H₂NN	Isodiazene
340	N₂H₂	(E)-diazene	¹A_g	C_2h
341	N₂H₂	(Z)-Diazene	¹A₁	C_2v
342	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
343	CH₂NH	Methanimine	¹A^'	C_s
344	CH₂NH⁺	Methanimine cation
345	CHNH₂	aminomethylene
346	CHNH₂⁺	Aminocarbene cation
347	CH₂PH	Phosphaethene	¹A^'	C_s
348	BH₂NH₂	Boranamine
349	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
350	N₂H₄	Hydrazine	¹A	C₂
351	N₂H₄⁺	hydrazine cation	²A_G	C_2h
352	CH₃NH₂	methyl amine	¹A^'	C_s
353	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
354	SiH₃NH₂	Silane, amino
355	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
356	BH₃PH₃	borane phosphine
357	BH₃NH₃	borane ammonia	¹A₁	C_3v
358	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
359	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
360	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
361	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
362	N₂H₇⁺	ammonia ammonium dimer
363	LiO	lithium oxide	²Σ	C_∞v
364	LiS	Lithium monosulfide	²Π	C_∞v
365	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
366	NaO	sodium monoxide	²Σ	C_∞v
367	KO	Potassium monoxide	²Σ	C_∞v
368	KO⁺	Potassium monoxide cation	³Σ	C_∞v
369	NaS	Sodium sulfide	²Π	C_∞v
370	LiSe	Lithium monoselenide
371	BeO	beryllium oxide	¹Σ	C_∞v
372	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
373	CaO	Calcium monoxide	¹Σ	C_∞v
374	CaS	Calcium sulfide	¹Σ	C_∞v
375	BO	boron monoxide	²Σ	C_∞v
376	ScO	Scandium monoxide	²Σ	C_∞v
377	GaO	Gallium monoxide	²Σ	C_∞v
378	GaS	Gallium monosulfide
379	CO	Carbon monoxide	¹Σ	C_∞v
380	CO	Carbon monoxide	³Π	C_∞v
381	CO^-	carbon monoxide anion	²Π	C_∞v
382	CO⁺	carbon monoxide cation	²Σ	C_∞v
383	SiO	Silicon monoxide	¹Σ	C_∞v
384	SiS	silicon monosulfide	¹Σ	C_∞v
385	TiO	Titanium monoxide	³Δ	C_∞v
386	CSe	Carbon monoselenide	¹Σ	C_∞v
387	GeO	Germanium monoxide	¹Σ	C_∞v
388	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
389	GeS	Germanium monosulfide	¹Σ	C_∞v
390	SiSe	Silicon Monoselenide
391	SiSe⁺	Silicon Monoselenide cation
392	GeSe	Germanium monoselenide
393	NO	Nitric oxide	²Π	C_∞v
394	NO^-	nitric oxide anion	³Σ	C_∞v
395	NO⁺	nitric oxide cation	¹Σ	C_∞v
396	NS	Mononitrogen monosulfide	²Π	C_∞v
397	NS^-	nitrogen sulfide anion	³Σ	C_∞v
398	PS	phosphorus sulfide	²Σ	C_∞v
399	VO	Vanadium monoxide	⁴Σ^-
400	AsS	Arsenic monosulfide	²Π	C_∞v
401	PSe	Phosphorus monoselenide	²Π	C_∞v
402	AsSe	Arsenic monoselenide	²Π	C_∞v
403	O₂	Oxygen diatomic	³Σ_g	D_∞h
404	O₂	Oxygen diatomic	¹Δ_g	D_∞h
405	O₂^-	oxygen diatomic anion	²Π	D_∞h
406	O₂^--	dioxygen dianion
407	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
408	SO	Sulfur monoxide	³Σ	C_∞v
409	SO	Sulfur monoxide	¹Σ	C_∞v
410	SO⁺	sulfur monoxide cation	²Π	C_∞v
411	S₂	Sulfur diatomic	³Σ_g	D_∞h
412	SeO	Selenium monoxide	³Σ	C_∞v
413	Se₂	Selenium diatomic	³Σ_g	D_∞h
414	LiOH	lithium hydroxide	¹Σ	C_∞v
415	KOH	Potassium hydroxide	¹Σ	C_∞v
416	BeOH	beryllium monohydroxide	²A^'	C_s
417	BeOH	beryllium monohydroxide	²Σ	C_∞v
418	HBO	Boron hydride oxide	¹Σ	C_∞v
419	HBS	hydrogen boron sulfide	¹Σ	C_∞v
420	COH	Hydroxymethylidyne
421	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
422	HCO	Formyl radical	²A^'	C_s
423	HCO^-	formyl anion	¹A^'	C_s
424	HCO⁺	Formyl cation	¹Σ	C_∞v
425	HNO	Nitrosyl hydride	¹A^'	C_s
426	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
427	NOH	Hydroxyimidogen	³A^"	C_s
428	NOH⁺	O-protonated nitric oxide	²A^'	C_s
429	HO₂	Hydroperoxy radical	²A^"	C_s
430	HO₂⁺	Hydroperoxy cation	³A^"	C_s
431	HSO⁺	Sulfur Monoxide, S-protonated
432	SOH	Sulfur Hydroxide
433	SOH⁺	Sulfur Monoxide, protonated
434	HS₂	Thiosulfeno radical	²A^"	C_s
435	H₂CO	Formaldehyde	¹A₁	C_2v
436	H₂CO^-	formaldehyde anion	²A^'	C_s
437	H₂CO^-	formaldehyde anion
438	H₂CO⁺	formaldehyde cation	²B₂	C_2v
439	HOCH	hydroxycarbene	¹A^'	CS trans
440	HOCH	hydroxycarbene	¹A^'	CS cis
441	H₂CS	Thioformaldehyde	¹A₁	C_2v
442	H₂CS^-	thioformaldehyde anion
443	H₂CS^-	thioformaldehyde anion
444	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
445	H₂CSe	Selenoformaldehyde
446	H₂NO	nitroxide	²B₁	C_2v
447	H₂NO	nitroxide	²A^'	C_s
448	H₂O₂	Hydrogen peroxide	¹A	C₂
449	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
450	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
451	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
452	H₂OO	water oxide
453	HOSH	hydrogen thioperoxide
454	H₂S₂	Disulfane	¹A	C₂
455	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
456	H₂Se₂	hydrogen diselenide
457	CH₂OH	Hydroxymethyl radical	²A	C₁
458	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
459	CH₃O^-	methoxy anion	¹A₁	C_3v
460	CH₃O⁺	Methoxy cation	³A₁	C_3v
461	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
462	NH₂OH	hydroxylamine	¹A^'	C_s
463	NH₂OH⁺	Hydroxylamine cation
464	NH₃O	Ammonia Oxide	¹A₁	C_3v
465	H₂POH	Phosphinous acid	¹A₁^'	CS trans
466	H₂POH	Phosphinous acid	¹A₁^'	CS cis
467	H₃PO	Phosphine oxide	¹A₁	C_3v
468	NH₂SH	Thiohydroxylamine
469	NH₂SH	Thiohydroxylamine
470	NH₃S	sulfidoazane
471	CH₃OH	Methyl alcohol	¹A^'	C_s
472	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
473	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
474	CH₃OH⁺	Methyl alcohol cation	²A	C₁
475	CH₃SH	Methanethiol	¹A^'	C_s
476	CH₃SH⁺	Methanethiol cation	²A^"	C_s
477	SiH₃OH	silanol
478	NH₂OH₂⁺	protonated hydroxylamine
479	NH₃OH⁺	N-protonated hydroxylamine
480	H₂OH₂O	water dimer	¹A^'	C_s
481	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
482	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
483	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
484	LiF	lithium fluoride	¹Σ	C_∞v
485	LiCl	lithium chloride	¹Σ	C_∞v
486	NaF	sodium fluoride	¹Σ	C_∞v
487	NaF⁺	sodium fluoride cation	²Σ	C_∞v
488	NaCl	Sodium Chloride	¹Σ	C_∞v
489	LiBr	Lithium Bromide	¹Σ	C_∞v
490	LiF⁺	lithium fluoride cation	²Π	C_∞v
491	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
492	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
493	TiCl	Titanium Monochloride	⁴Σ	C_∞v
494	ZnF	Zinc monofluoride	²Σ	C_∞v
495	CaBr	Calcium monobromide
496	BF	Boron monofluoride	¹Σ	C_∞v
497	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
498	AlCl	Aluminum monochloride	¹Σ	C_∞v
499	ScF	Scandium monofluoride	¹Σ	C_∞v
500	BBr	Boron monobromide	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Sodium atom

²S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

Vanadium atom

⁴F

K_h

116

V⁺

Vanadium atom cation

⁵D

K_h

117

Arsenic atomic

⁴S

K_h

118

As^-

Arsenic anion

³P

K_h

119

As⁺

Arsenic cation

³P

K_h

120

phosphorus monohydride

³Σ^-

C_∞v

121

AsH

Arsenic monohydride

³Σ

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

AsH₃⁺

Arsine cation

²A₁

C_3v

135

AsH₄⁺

Arsonium

136

NH₄

Ammonium radical

137

NH₄⁺

ammonium cation

¹A₁

T_d

138

PH₄

Phosphoranyl radical

139

PH₄⁺

phosphonium cation

140

Oxygen atom

³S

K_h

141

O⁺

Oxygen atom cation

⁴S

K_h

142

Sulfur atom

³P

K_h

143

Sulfur atom

144

S^-

Sulfur atom anion

²P

K_h

145

S⁺

Sulfur atom cation

⁴S

K_h

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Hydroxyl radical

²Π

C_∞v

150

OH^-

hydroxide anion

¹Σ

C_∞v

151

OH⁺

hydoxyl cation

³Σ

C_∞v

152

Mercapto radical

²Π

C_∞v

153

HS^-

mercapto anion

¹Σ

C_∞v

154

HS⁺

sulfur monohydride cation

³Σ

C_∞v

155

CrH

Chromium hydride

⁶Σ

C_∞v

156

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

157

HSe

Selenium monohydride

²Π

C_∞v

158

HSe^-

selenium monohydride anion

¹Σ

C_∞v

159

HSe⁺

selenium monohydride cation

³Σ

C_∞v

160

H₂O

Water

¹A₁

C_2v

161

H₂O^-

water anion

²A₁

C_2v

162

H₂O^-

water anion

²A^'

C_s

163

H₂O⁺

water cation

²B₁

C_2v

164

HDO

Water-d1

¹A₁

C_2v

165

H₂S

Hydrogen sulfide

¹A₁

C_2v

166

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

167

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

168

H₂Se

Hydrogen selenide

¹A₁

C_2v

169

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

170

H₃O⁺

hydronium cation

¹A₁

C_3v

171

H₃S⁺

Sulfonium cation

¹A₁

C_3v

172

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

173

Fluorine atom

²P

K_h

174

F^-

Fluorine atom anion

¹S

K_h

175

F⁺

Fluorine atom cation

³S

K_h

176

F⁺

Fluorine atom cation

¹D

K_h

177

Chlorine atom

²P

K_h

178

Cl^-

Chlorine atom anion

¹S

K_h

179

Cl⁺

Chlorine atom cation

³P

K_h

180

Cl⁺

Chlorine atom cation

¹D

K_h

181

Bromine atom

²P

K_h

182

Br^-

Bromine atom anion

¹S

K_h

183

Br⁺

Bromine atom cation

³P

K_h

184

Hydrogen fluoride

¹Σ

C_∞v

185

HF^-

hydrogen fluoride anion

²Σ

C_∞v

186

HF⁺

hydrogen fluoride cation

²Π

C_∞v

187

HCl

Hydrogen chloride

¹Σ

C_∞v

188

HCl^-

hydrogen chloride anion

²Σ

C_∞v

189

HCl⁺

hydrogen chloride cation

²Π

C_∞v

190

HBr

hydrogen bromide

¹Σ

C_∞v

191

HBr^-

hydrogen bromide anion

²Σ

C_∞v

192

HBr⁺

hydrogen bromide cation

²Π

C_∞v

193

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

194

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

195

Neon atom

¹S

K_h

196

Neon atom

197

Ne⁺

Neon atom cation

²P

K_h

198

Argon atom

¹S

K_h

199

Krypton atom

¹S

K_h

200

Kr⁺

Krypton cation

²P

K_h

201

HeLi⁺

Helium Lithium cation

202

NeH

neon hydrogen

²Σ

C_∞v

203

ArH⁺

Argon hydride cation

¹Σ

C_∞v

204

KrH⁺

Protonated Krypton

¹Σ

C_∞v

205

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

206

Li₂

Lithium diatomic

¹Σ_g

D_∞v

207

NaLi

lithium sodium

¹Σ

C_∞v

208

LiK

Lithium Potassium

¹Σ

C_∞v

209

Na₂

Sodium diatomic

¹Σ_g

D_∞h

210

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

211

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

212

NaK

Sodium Potassium

¹Σ

C_∞v

213

NaK⁺

Sodium Potassium diatomic cation

214

K₂

Potassium diatomic

¹Σ_g

D_∞h

215

LiBe

Lithium Beryllium

²Σ

C_∞v

216

LiMg

Lithium magnesium

²Σ

C_∞v

217

NaBe

Sodium Beryllium

²Σ

C_∞v

218

NaMg

Sodium Magnesium

²Σ

C_∞v

219

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

220

Be₂

Beryllium diatomic

³Π_g

D_∞h

221

BeMg

Beryllium Magnesium

¹Σ

C_∞v

222

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

223

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

224

LiB

Lithium boride

³Π

C_∞v

225

LiAl

Lithium Aluminum

226

NaAl

Sodium aluminum

¹Σ

C_∞v

227

BeB

Beryllium monoboride

²Π

C_∞v

228

B₂

Boron diatomic

³Σ_g

D_∞h

229

B₂

Boron diatomic

¹Σ_g

D_∞h

230

B₂

Boron diatomic

⁵Σ_u

D_∞h

231

B₂⁺

Boron diatomic cation

²Π

D_∞h

232

BAl

Boron Aluminum

³Σ

C_∞v

233

BGa

Boron Gallium

³Σ

C_∞v

234

AlGa

Aluminum Gallium

³Σ

C_∞v

235

AlGa

Aluminum Gallium

¹Σ

C_∞v

236

Ga₂

Gallium diatomic

³P_iu

237

HBBH

Diborane(2)

³Σ_G

D_∞h

238

LiBH₄

Lithium borohydride

¹A₁

C_3v

239

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

240

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

241

B₂H₆

Diborane

¹A_g

D_2h

242

B₂H₆⁺

Diborane cation

243

Al₂H₆

dialane

¹A_G

D_2h

244

Ga₂H₆

digallane

¹A_G

D_2h

245

LiC

Lithium Carbide

⁴Σ

C_∞v

246

BeC

Beryllium Carbide

³Σ^-

C_∞v

247

BeC

Beryllium Carbide

248

CaC

Calcium monocarbide

249

boron monocarbide

⁴Σ^-

C_∞v

250

AlC

Aluminum carbide

⁴Σ

C_∞v

251

BSi

Boron silicide

⁴Σ

C_∞v

252

BSi

Boron silicide

²Σ

C_∞v

253

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

254

C₂

Carbon diatomic

³Σ_g^-

255

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

256

SiC

silicon monocarbide

³Σ

C_∞v

257

SiC

silicon monocarbide

¹Σ

C_∞v

258

GeC

Germanium monocarbide

¹Σ

C_∞v

259

GeC

Germanium monocarbide

260

SiGe

Silicon Germanium

261

Ge₂

Germanium diatomic

³Σ_g

D_∞h

262

C₂H

Ethynyl radical

²Σ

C_∞v

263

C₂H^-

Ethynyl anion

¹Σ

C_∞v

264

C₂H₂

Acetylene

¹Σ_g

D_∞h

265

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

266

C₂H₂⁺

acetylene cation

267

CCH₂

vinylidene

³B₂

C_2v

268

H₂CC^-

vinylidene anion

269

HCCH^-

acetylene anion

270

HCCH^-

acetylene anion

271

Si₂H₂

disilyne

272

Si₂H₂

disilyne

273

Si₂H₂

disilyne

274

Si₂H₂

disilyne

275

CH₃Li

methyl lithium

¹A₁

C_3v

276

CH₂BH

methyleneborane

¹A₁

C_2v

277

C₂H₃

vinyl

²A^'

C_s

278

C₂H₃^-

vinyl anion

¹A^'

C_s

279

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

280

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

281

C₂H₄

Ethylene

¹A_g

D_2h

282

C₂H₄^-

Ethylene anion

²A_g

C_2h

283

C₂H₄⁺

Ethylene cation

²B₃

D₂

284

Si₂H₄

Disilene

285

Si₂H₄

Disilene

286

Si₂H₄

Disilene

287

CH₃BH₂

methylborane

¹A^'

C_s

288

C₂H₅

Ethyl radical

²A^'

C_s

289

C₂H₅^-

Ethyl anion

¹A^'

C_s

290

C₂H₆

Ethane

¹A_1g

D_3d

291

C₂H₆

Ethane

¹A₁^'

D_3h

292

C₂H₆⁺

ethane cation

²B_g

C_2h

293

Si₂H₆

disilane

¹E_u

D_3d

294

C₂H₇⁺

Ethane, protonated

¹A

C₂

295

LiN

Lithium Nitride

³Σ

C_∞v

296

LiP

Lithium monophosphide

297

LiP

Lithium monophosphide

298

BeN

Beryllium mononitride

⁴Σ

C_∞v

299

BeN

Beryllium mononitride

²Π

C_∞v

300

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

301

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

302

MgN

Magnesium Nitride

303

MgN

Magnesium Nitride

304

Boron monophosphide

³Π

C_∞v

305

Boron monophosphide

¹Σ

C_∞v

306

AlP

Aluminum monophosphide

³Σ

C_∞v

307

AlP

Aluminum monophosphide

³Π

C_∞v

308

AlP

Aluminum monophosphide

¹Σ

C_∞v

309

GaN

Gallium mononitride

³Π

C_∞v

310

GaN

Gallium mononitride

¹Σ

C_∞v

311

GaP

Gallium monophosphide

³Σ

C_∞v

312

GaP

Gallium monophosphide

¹Σ

C_∞v

313

GaAs

Gallium arsenide

³Π

314

GaAs

Gallium arsenide

¹Σ

315

boron nitride

³Π

C_∞v

316

boron nitride

¹Σ

C_∞v

317

Cyano radical

²Σ

C_∞v

318

CN^-

cyanide anion

¹Σ

C_∞v

319

SiP

Silicon monophosphide

²Π

C_∞v

320

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

321

N₂

Nitrogen diatomic

322

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

323

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

324

Phosphorus mononitride

¹Σ

C_∞v

325

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

326

AsN

Arsenic mononitride

¹Σ

C_∞v

327

AsP

Arsenic monophosphide

¹Σ

C_∞v

328

HCN

Hydrogen cyanide

¹Σ

C_∞v

329

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

330

HNC⁺

hydrogen isocyanide cation

331

HCP⁺

Phosphaethyne cation

332

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

333

LiNH₂

lithium amide

334

HBNH

Boranimine

¹Σ

C_∞v

335

CNH₂

Aminomethylidyne radical

²B₂

C_2v

336

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

337

HCNH

methyleneazane

²A^'

CS cis

338

HCNH

methyleneazane

²A^'

CS trans

339

H₂NN

Isodiazene

340

N₂H₂

(E)-diazene

¹A_g

C_2h

341

N₂H₂

(Z)-Diazene

¹A₁

C_2v

342

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

343

CH₂NH

Methanimine

¹A^'

C_s

344

CH₂NH⁺

Methanimine cation

345

CHNH₂

aminomethylene

346

CHNH₂⁺

Aminocarbene cation

347

CH₂PH

Phosphaethene

¹A^'

C_s

348

BH₂NH₂

Boranamine

349

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

350

N₂H₄

Hydrazine

¹A

C₂

351

N₂H₄⁺

hydrazine cation

²A_G

C_2h

352

CH₃NH₂

methyl amine

¹A^'

C_s

353

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

354

SiH₃NH₂

Silane, amino

355

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

356

BH₃PH₃

borane phosphine

357

BH₃NH₃

borane ammonia

¹A₁

C_3v

358

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

359

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

360

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

361

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

362

N₂H₇⁺

ammonia ammonium dimer

363

LiO

lithium oxide

²Σ

C_∞v

364

LiS

Lithium monosulfide

²Π

C_∞v

365

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

366

NaO

sodium monoxide

²Σ

C_∞v

367

Potassium monoxide

²Σ

C_∞v

368

KO⁺

Potassium monoxide cation

³Σ

C_∞v

369

NaS

Sodium sulfide

²Π

C_∞v

370

LiSe

Lithium monoselenide

371

BeO

beryllium oxide

¹Σ

C_∞v

372

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

373

CaO

Calcium monoxide

¹Σ

C_∞v

374

CaS

Calcium sulfide

¹Σ

C_∞v

375

boron monoxide

²Σ

C_∞v

376

ScO

Scandium monoxide

²Σ

C_∞v

377

GaO

Gallium monoxide

²Σ

C_∞v

378

GaS

Gallium monosulfide

379

Carbon monoxide

¹Σ

C_∞v

380

Carbon monoxide

³Π

C_∞v

381

CO^-

carbon monoxide anion

²Π

C_∞v

382

CO⁺

carbon monoxide cation

²Σ

C_∞v

383

SiO

Silicon monoxide

¹Σ

C_∞v

384

SiS

silicon monosulfide

¹Σ

C_∞v

385

TiO

Titanium monoxide

³Δ

C_∞v

386

CSe

Carbon monoselenide

¹Σ

C_∞v

387

GeO

Germanium monoxide

¹Σ

C_∞v

388

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

389

GeS

Germanium monosulfide

¹Σ

C_∞v

390

SiSe

Silicon Monoselenide

391

SiSe⁺

Silicon Monoselenide cation

392

GeSe

Germanium monoselenide

393

Nitric oxide

²Π

C_∞v

394

NO^-

nitric oxide anion

³Σ

C_∞v

395

NO⁺

nitric oxide cation

¹Σ

C_∞v

396

Mononitrogen monosulfide

²Π

C_∞v

397

NS^-

nitrogen sulfide anion

³Σ

C_∞v

398

phosphorus sulfide

²Σ

C_∞v

399

Vanadium monoxide

⁴Σ^-

400

AsS

Arsenic monosulfide

²Π

C_∞v

401

PSe

Phosphorus monoselenide

²Π

C_∞v

402

AsSe

Arsenic monoselenide

²Π

C_∞v

403

O₂

Oxygen diatomic

³Σ_g

D_∞h

404

O₂

Oxygen diatomic

¹Δ_g

D_∞h

405

O₂^-

oxygen diatomic anion

²Π

D_∞h

406

O₂^--

dioxygen dianion

407

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

408

Sulfur monoxide

³Σ

C_∞v

409

Sulfur monoxide

¹Σ

C_∞v

410

SO⁺

sulfur monoxide cation

²Π

C_∞v

411

S₂

Sulfur diatomic

³Σ_g

D_∞h

412

SeO

Selenium monoxide

³Σ

C_∞v

413

Se₂

Selenium diatomic

³Σ_g

D_∞h

414

LiOH

lithium hydroxide

¹Σ

C_∞v

415

KOH

Potassium hydroxide

¹Σ

C_∞v

416

BeOH

beryllium monohydroxide

²A^'

C_s

417

BeOH

beryllium monohydroxide

²Σ

C_∞v

418

HBO

Boron hydride oxide

¹Σ

C_∞v

419

HBS

hydrogen boron sulfide

¹Σ

C_∞v

420

COH

Hydroxymethylidyne

421

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

422

HCO

Formyl radical

²A^'

C_s

423

HCO^-

formyl anion

¹A^'

C_s

424

HCO⁺

Formyl cation

¹Σ

C_∞v

425

HNO

Nitrosyl hydride

¹A^'

C_s

426

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

427

NOH

Hydroxyimidogen

³A^"

C_s

428

NOH⁺

O-protonated nitric oxide

²A^'

C_s

429

HO₂

Hydroperoxy radical

²A^"

C_s

430

HO₂⁺

Hydroperoxy cation

³A^"

C_s

431

HSO⁺

Sulfur Monoxide, S-protonated

432

SOH

Sulfur Hydroxide

433

SOH⁺

Sulfur Monoxide, protonated

434

HS₂

Thiosulfeno radical

²A^"

C_s

435

H₂CO

Formaldehyde

¹A₁

C_2v

436

H₂CO^-

formaldehyde anion

²A^'

C_s

437

H₂CO^-

formaldehyde anion

438

H₂CO⁺

formaldehyde cation

²B₂

C_2v

439

HOCH

hydroxycarbene

¹A^'

CS trans

440

HOCH

hydroxycarbene

¹A^'

CS cis

441

H₂CS

Thioformaldehyde

¹A₁

C_2v

442

H₂CS^-

thioformaldehyde anion

443

H₂CS^-

thioformaldehyde anion

444

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

445

H₂CSe

Selenoformaldehyde

446

H₂NO

nitroxide

²B₁

C_2v

447

H₂NO

nitroxide

²A^'

C_s

448

H₂O₂

Hydrogen peroxide

¹A

C₂

449

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

450

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

451

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

452

H₂OO

water oxide

453

HOSH

hydrogen thioperoxide

454

H₂S₂

Disulfane

¹A

C₂

455

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

456

H₂Se₂

hydrogen diselenide

457

CH₂OH

Hydroxymethyl radical

²A

C₁

458

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

459

CH₃O^-

methoxy anion

¹A₁

C_3v

460

CH₃O⁺

Methoxy cation

³A₁

C_3v

461

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

462

NH₂OH

hydroxylamine

¹A^'

C_s

463

NH₂OH⁺

Hydroxylamine cation

464

NH₃O

Ammonia Oxide

¹A₁

C_3v

465

H₂POH

Phosphinous acid

¹A₁^'

CS trans

466

H₂POH

Phosphinous acid

¹A₁^'

CS cis

467

H₃PO

Phosphine oxide

¹A₁

C_3v

468

NH₂SH

Thiohydroxylamine

469

NH₂SH

Thiohydroxylamine

470

NH₃S

sulfidoazane

471

CH₃OH

Methyl alcohol

¹A^'

C_s

472

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

473

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

474

CH₃OH⁺

Methyl alcohol cation

²A

C₁

475

CH₃SH

Methanethiol

¹A^'

C_s

476

CH₃SH⁺

Methanethiol cation

²A^"

C_s

477

SiH₃OH

silanol

478

NH₂OH₂⁺

protonated hydroxylamine

479

NH₃OH⁺

N-protonated hydroxylamine

480

H₂OH₂O

water dimer

¹A^'

C_s

481

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

482

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

483

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

484

LiF

lithium fluoride

¹Σ

C_∞v

485

LiCl

lithium chloride

¹Σ

C_∞v

486

NaF

sodium fluoride

¹Σ

C_∞v

487

NaF⁺

sodium fluoride cation

²Σ

C_∞v

488

NaCl

Sodium Chloride

¹Σ

C_∞v

489

LiBr

Lithium Bromide

¹Σ

C_∞v

490

LiF⁺

lithium fluoride cation

²Π

C_∞v

491

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

492

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

493

TiCl

Titanium Monochloride

⁴Σ

C_∞v

494

ZnF

Zinc monofluoride

²Σ

C_∞v

495

CaBr

Calcium monobromide

496

Boron monofluoride

¹Σ

C_∞v

497

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

498

AlCl

Aluminum monochloride

¹Σ

C_∞v

499

ScF

Scandium monofluoride

¹Σ

C_∞v

500

BBr

Boron monobromide

¹Σ

C_∞v

501

GaF

Gallium monofluoride

¹Σ

C_∞v

502

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

503

AlBr

Aluminum monobromide

504

GaCl

Gallium monochloride

¹Σ_G

C_∞v

505

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

506

GaBr

Gallium monobromide

507

Fluoromethylidyne

²Π

C_∞v

508

SiF

silicon monofluoride

²Π

C_∞v

509

SiF^-

silicon monofluoride anion

³Σ

C_∞v

510

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

511

SiCl

Clorosilylidyne

²Π

C_∞v

512

CBr

Carbon monobromide

²Π

C_∞v

513

GeF

Germanium monofluoride

²Π

C_∞v

514

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

515

GeCl

Germanium monochloride

²Π

C_∞v

516

GeCl⁺

Germanium monochloride cation

517

SiBr

Silicon monobromide

²Π

C_∞v

518

SiBr⁺

Silicon monobromide cation

519

NCl

nitrogen monochloride

³Σ

C_∞v

520

AsF

Arsenic monofluoride

³Σ

C_∞v

521

AsF

Arsenic monofluoride

¹Δ

C_∞v

522

NBr

nitrogen monobromide

³Σ^-

C_∞v

523

AsCl

Arsenic monochloride

³Σ

C_∞v

524

PBr

Phosphorus monobromide

525

Oxygen monofluoride

²Π

C_∞v

526

ClO

Monochlorine monoxide

²Π

C_∞v

527

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

528

Monosulfur monofluoride

²Π

C_∞v

529

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

530

SCl

sulfur monochloride

²Π

C_∞v

531

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

532

BrO

Bromine monoxide

²Π

C_∞v

533

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

534

BrO⁺

Bromine monoxide cation

535

SeF

Selenium monofluoride

²Π

C_∞v

536

SBr

Sulfur monobromide radical

537

SBr⁺

Sulfur monobromide cation

538

SeCl

Selenium monochloride

²Π

C_∞v

539

SeBr

Selenium monobromide

540

BrCl

Bromine monochloride

¹Σ

C_∞v

541

F₂

Fluorine diatomic

¹Σ_g

D_∞h

542

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

543

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

544

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

545

ClF⁺

clorine monofluoride cation

²Π

C_∞v

546

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

547

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

548

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

549

BrF

Bromine monofluoride

¹Σ

C_∞v

550

Br₂

Bromine diatomic

¹Σ_g

D_∞h

551

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

552

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

553

HCF

Fluoromethylene

¹A^'

C_s

554

HCF

Fluoromethylene

³A^"

C_s

555

HCCl

Chloromethylene

¹A^'

C_s

556

HCCl

Chloromethylene

³A^"

C_s

557

HSiF

fluorosilylene

558

HSiCl

Chlorosilylene

559

HSiBr

monobromosilylene

560

CHBr

bromomethylene

¹A^'

C_s

561

CHBr

bromomethylene

³A^"

C_s

562

HOF

Hypofluorous acid

¹A^'

C_s

563

HOCl

hypochlorous acid

¹A^'

C_s

564

HOCl⁺

hypochlorous acid cation

565

HOBr

Hypobromous acid

¹A^'

C_s

566

HOBr⁺

Hypobromous acid cation

²A^"

C_s

567

F₂H⁺

Fluorine, protonated

¹A^'

C_s

568

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

569

ClFH⁺

Chlorine fluoride, F-protonated

570

FClH⁺

Chlorine fluoride, Cl-protonated

571

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

572

CH₂Br

bromomethyl radical

²A^'

C_s

573

CH₂Br

bromomethyl radical

574

CH₂F

fluoromethyl radical

²A

C_s

575

CH₂F⁺

fluoromethyl cation

576

CH₂Cl⁺

chloromethyl cation

577

CH₂Cl

chloromethyl radical

²A^'

C_s

578

CH₂Cl

chloromethyl radical

²B₁

C_2v

579

NH₂Cl

chloramine

¹A^'

C_s

580

CH₃F⁺

methyl fluoride cation

581

CD₃F

methylfluoride-d3

¹A₁

C_3v

582

CH₃F

Methyl fluoride

¹A₁

C_3v

583

CD₃Cl

methyl chloride d3

¹A₁

C_3v

584

CH₃Cl

Methyl chloride

¹A₁

C_3v

585

SiH₃F

monofluorosilane

¹A₁

C_3v

586

SiH₃Cl

chlorosilane

¹A₁

C₁

587

CH₃Br

methyl bromide

¹A₁

C_3v

588

GeH₃F

monofluorogermane

589

GeH₃Cl

monochlorogermane

590

SiH₃Br

bromosilane

¹A₁

C_3v

591

NH₃Cl⁺

protonated monochloroammonia

592

CH₃ClH⁺

methyl chloride, protonated

593

NH₄Cl

Ammonium chloride

594

LiNe⁺

Lithium Neon cation

595

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

596

Ar₂

Argon diatomic

¹S_g

D_∞h

597

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

598

Li₃

Lithium trimer

²B₂

C_2v

599

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

600

C₃

carbon trimer

¹Σ_g

D_∞h

601

C₃

carbon trimer

¹A₁

C_2v

602

SiC₂

Silicon dicarbide

603

C₃H₃

cyclopropenyl radical

²A^'

C_s

604

C₃H₄

cyclopropene

¹A₁

C_2v

605

CH₂CCH₂

allene

¹A₁

D_2d

606

CH₃CCH

propyne

¹A^'

C_3v

607

C₃H₅

Allyl radical

²A₂

C_2v

608

C₃H₅

Allyl radical

²A^"

C_s

609

C₃H₅⁺

Allyl cation

¹A₁

C_2v

610

CH₃CHCH

1-propenyl radical

²A^'

C_s

611

C₃H₆

Cyclopropane

¹A₁^'

D_3h

612

CH₂CHCH₃

Propene

¹A^'

C_s

613

C₃H₇

n-Propyl radical

²A^"

C₁

614

C₃H₇⁺

cyclopropane, protonated

615

CH₃CHCH₃

Isopropyl radical

²A

C₂

616

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

617

C₃H₈

Propane

¹A₁

C_2v

618

Si₃H₈

trisilane

619

LiCN

lithium cyanide

¹Σ

C*V LiCN

620

LiCN

lithium cyanide

¹A^'

C_s

621

LiCN

lithium cyanide

¹Σ

C*V LiNC

622

NaCN

Sodium Cyanide

¹Σ

C_∞v

623

NaCN

Sodium Cyanide

¹A

C_s

624

NaCN

Sodium Cyanide

¹Σ

C_∞v

625

KCN

Potassium cyanide

¹Σ

C_∞v

626

KCN

Potassium cyanide

¹Σ

C_∞v

627

KCN

Potassium cyanide

¹A^'

C_s

628

ZnCN

Zinc monocyanide

²Σ

C_∞v

629

ZnNC

Zinc isocyanide

²Σ

C_∞v

630

AlCN

Aluminum monocyanide

631

AlNC

Aluminum isocyanide

632

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

633

CNN

Diazocarbene

634

NCN

Cyanoimidogen

³Σ_g

D_∞h

635

NCN

Cyanoimidogen

¹Σ_g

D_∞h

636

N₃

azide radical

²Π_g

D_∞h

637

N₃⁺

azide cation

³Σ_g

D_∞h

638

N₃⁺

azide cation

³Σ

C_∞v

639

HCCN

cyanomethylene

³A^"

C_s

640

HCCN

cyanomethylene

³Σ

C_∞v

641

HCCN

cyanomethylene

642

HN₃

hydrogen azide

¹A^'

C_s

643

HN₃⁺

Hydrazoic acid cation

644

HNCNH

diiminomethane

¹A

C₂

645

NH₂CN

cyanamide

¹A₁

C_2v

646

HNNNH⁺

1,2-Triazadienium

647

NH₂NN⁺

hydrazoic acid, protonated

648

CH₃CN

Acetonitrile

¹A₁

C_3v

649

CH₃CN^-

acetonitrile anion

²E

C_3v

650

CH₃CN^-

acetonitrile anion

²A^'

C_s

651

CHNCH₂

2H-Azirine

652

CHNHCH

1H-Azirine

653

H₂CCNH

Ethenimine

654

H₂CNCH

methyleneaminomethylene

655

HCCNH₂

Ethynamine

656

HCNCH₂⁺

2H-Azirine cation

657

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

658

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

659

NH₂CNH⁺

cyanamide, cn protonated

660

NH₃CN⁺

cyanamide, amine protonated

661

CH₂CHNH

vinylazine

²A^"

CS cis

662

CH₂CHNH

vinylazine

²A^"

CS trans

663

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

664

CH₃CHNH

ethanimine

¹A^'

CS NH down

665

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

666

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

667

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

668

CH₃CH₂NH₂

Ethylamine

669

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

670

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

671

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

672

Li₂O

dilithium oxide

¹Σ_g

D_∞h

673

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

674

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

675

Li₂S

dilithium sulfide

¹A₁

C_2v

676

Na₂O

disodium monoxide

¹Σ_g

Linear

677

Na₂O

disodium monoxide

¹A₁

C_2v

678

Na₂S

Sodium sulfide

679

Na₂S

Sodium sulfide

680

LiO₂

Lithium dioxide

681

NaO₂

Sodium superoxide

682

CCO

Dicarbon monoxide

³Σ

C_∞v

683

CCO

Dicarbon monoxide

¹Π

C_∞v

684

NCO

isocyanato radical

²Π

C_∞v

685

N₂O

Nitrous oxide

¹Σ

C_∞v

686

N₂O^-

Nitrous oxide anion

²A^'

C_s

687

NNS

Nitrogen sulfide

¹Σ

C_∞v

688

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

689

CO₂

Carbon dioxide

¹Σ_g

D_∞h

690

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

691

OCS

Carbonyl sulfide

¹Σ

C_∞v

692

CS₂

Carbon disulfide

¹Σ_g

D_∞h

693

CS₂^-

Carbon disulfide anion

²A₁

C_2v

694

TiO₂

Titanium dioxide

¹A₁

C_2v

695

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

696

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

697

OCSe

Carbonyl selenide

¹Σ

C_∞v

698

SCSe

Carbon sulfide selenide

699

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

700

CSe₂

Carbon diselenide

¹A₁

D_∞h

701

NO₂

Nitrogen dioxide

²A₁

C_2v

702

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

703

NSO

sulfinyl amidogen

704

SNO

Nitrogen oxide sulfide

705

AsO₂

Aresenic dioxide

²A₁

C_2v

706

O₃

Ozone

¹A₁

C_s

707

SO₂

Sulfur dioxide

¹A₁

C_2v

708

SSO

Disulfur monoxide

¹A^'

C_s

709

S₃

Sulfur trimer

¹A₁

C_2v

710

S₃

Sulfur trimer

711

S₃^-

Sulfur trimer anion

²B₁

C_2v

712

S₃⁺

Sulfur trimer cation

²B₂

C_2v

713

SeO₂

Selenium dioxide

¹A₁

C_2v

714

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

715

HCCO

ketenyl radical

²Π

C_∞v

716

HCCO

ketenyl radical

²A^"

C_s

717

HCNO

fulminic acid

¹Σ

C_∞v

718

HCNO

fulminic acid

¹A^'

C_s

719

HNCS

Isothiocyanic acid

720

HSCN

thiocyanic acid

¹A^'

C_s

721

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

722

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

723

HCOO

formate neutral radical

²A^'

C_s

724

HOCO

Hydrocarboxyl radical

¹A^'

cis

725

HOCO

Hydrocarboxyl radical

¹A^'

trans

726

O₃H⁺

protonated ozone

¹A^'

C_s

727

O₃H⁺

protonated ozone

728

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

729

C₂H₂O

Oxirene

¹A₁

C_2v

730

CH₂CO

Ketene

¹A₁

C_2v

731

CH₂CS

Thioketene

732

Be(OH)₂

Beryllium hydroxide

733

Be(OH)₂

Beryllium hydroxide

734

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

735

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

736

NH₂NO

Nitrosamide

¹A

C₁

737

H₂COO

Dioxymethyl radical

²A^'

C_s

738

H₂COO⁺

dioxymethyl cation

²A^'

C_s

739

HCOOH

Formic acid

¹A^'

C_s

740

HCOOH

Formic acid

741

H₂O₃

Hydrogen trioxide

¹A

C₂

742

HSSSH

trisulfane

¹A

C₂

743

HSSSH

trisulfane

¹A^'

C_s

744

NaOCH₃

Sodium methoxide

¹A₁

C_3v

745

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

746

BH₃CO

Borane carbonyl

¹A₁

C_3v

747

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

748

CH₂COH⁺

ketene, protonated

749

CH₂NOH

formaldoxime

¹A^'

C_s

750

CH₃NO

nitrosomethane

¹A^'

C_s

751

CHONH₂

formamide

¹A^'

Planar

752

CHONH₂

formamide

¹A

Non-Planar

753

CNOH₃

1,2-oxaziridine

¹A

C₁

754

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

755

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

756

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

757

CHSNH₂

thioformamide

758

NHCHSH

Methanimidothioic acid

759

C₂H₄O

Ethylene oxide

¹A₁

C_2v

760

C₂H₄O⁺

ethylene oxide cation

761

CH₃CHO

Acetaldehyde

¹A^'

C_s

762

CH₃CHO⁺

acetaldehyde cation

763

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

764

C₂H₄S

Thiirane

¹A₁

C_2v

765

CH₂CHSH

Ethenethiol

766

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

767

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

768

NH₂CHOH⁺

Formamide, O-protonated

769

CH₂(OH)₂

methanediol

¹A

C₂

770

CH₃SSH

Hydrogen methyl disulfide

771

HSCH₂SH

Methanedithiol

772

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

773

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

774

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

775

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

776

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

777

NH₂CH₂OH

aminomethanol

778

CH₃CH₂SH

ethanethiol

¹A^'

C_s

779

CH₃CH₂SH

ethanethiol

¹A

C₁

780

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

781

CH₃SCH₃⁺

dimethyl sulfide cation

782

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

783

CuF₂

Copper difluoride

²Π_g

D_∞h

784

CNF

iso cyanogen fluoride

¹Σ

C_∞v

785

BrCN

Cyanogen bromide

¹Σ

C_∞v

786

FBO

Boron monofluoride monoxide

787

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

788

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

789

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

790

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

791

BeBr₂

Beryllium bromide

792

CaBr₂

Calcium dibromide

793

FCO

Carbonyl fluoride

²A^'

C_s

794

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

795

ClCO

carbonyl monochloride

²A^'

C_s

796

BF₂

Boron difluoride radical

²A₁

C_2v

797

FNO

Nitrosyl fluoride

¹A^'

C_s

798

ClNO

Nitrosyl chloride

¹A^'

C_s

799

FNS

Thionitrosyl fluoride

¹A^'

C_s

800

FSN

Thiazyl fluoride

¹A^'

C_s

801

OPCl

Phosphorus oxychloride

802

CF₂

Difluoromethylene

¹A₁

D_∞h

803

CFCl

chlorofluoromethylene

¹A^'

C_s

804

SiF₂

Silicon difluoride

¹A₁

C_2v

805

SiF₂

Silicon difluoride

³B₁

C_2v

806

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

807

GeF₂

Germanium difluoride

¹A₁

C_2v

808

GeCl₂

Germanium dichloride

¹A₁

C_2v

809

CBr₂

dibromomethylene

¹A₁

C_2v

810

CBr₂

dibromomethylene

³B₁

C_2v

811

FOO⁺

Fluorine dioxide cation

812

OClO

Chlorine dioxide

²B₁

D_∞h

813

OClO^-

Chlorine dioxide anion

¹A^'

C_s

814

ClSO

Sulfur chloride oxide

²A^"

C_s

815

BrOO

Bromine dioxide

816

PF₂

Phosphorus difluoride

817

PF₂⁺

Phosphorus difluoride cation

818

FClO

chlorosyl fluoride

¹A^'

C_s

819

ClOF

Chlorine hypofluorite

¹A^'

C_s

820

SF₂

sulfur difluoride

¹A₁

C_2v

821

SF₂^-

sulfur difluoride anion

²A^'

C_s

822

SF₂^-

sulfur difluoride anion

²Π

D_∞h

823

SCl₂

Sulfur dichloride

¹A₁

C_2v

824

SeF₂

Selenium difluoride

825

SeCl₂

Selenium Dichloride

826

SBr₂

Sulfur dibromide

827

SeBr₂

Selenium dibromide

828

F₃^-

trifluoride anion

¹Σ_g

D_∞h

829

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

830

Br₃^-

tribromide anion

831

SFCl

Sulfur chloride fluoride

832

HCCF

Fluoroacetylene

¹Σ

C_∞v

833

HCCCl

Chloroacetylene

¹Σ

C_∞v

834

HCCBr

bromoacetylene

¹Σ

C_∞v

835

HFCO⁺

formyl fluoride cation

²A^'

C_s

836

CHCl₂

dichloromethyl radical

²B₁

C_2v

837

CHCl₂

dichloromethyl radical

²A^'

C_s

838

CHF₂

difluoromethyl radical

²A

C_s

839

CHF₂⁺

difluoromethyl cation

840

CHFCl

Chlorofluoromethyl radical

841

CHFCl⁺

Chlorofluoromethyl cation

842

CHCl₂⁺

dichloromethyl cation

843

CHBr₂

dibromomethyl radical

844

NHF₂

difluoramine

845

NHCl₂

dichloroamine

846

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

847

SiH₂F₂

difluorosilane

848

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

849

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

850

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

851

CH₂Br₂

dibromomethane

¹A₁

C_2v

852

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

853

CH₃MgBr

Methyl Magnesium Bromide

854

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

855

CH₂FOH

fluoromethanol

856

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

857

CHClCH₃

1-chloroethyl radical

²A

C₁

858

C₂H₅Br

Ethyl bromide

¹A^'

C_s

859

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

860

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

861

C₄

Carbon tetramer

³Σ_g

D_∞h

862

C₄

Carbon tetramer

863

C₄H₂

Diacetylene

¹Σ_g

D_∞h

864

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

865

C₄H₄

cyclobutadiene

¹A_g

D_2h

866

C₄H₄

Tetrahedrane

867

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

868

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

869

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

870

C₄H₈

methylcyclopropane

¹A^'

C_s

871

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

872

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

873

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

874

Li₃N

trilithium nitride

¹A^'

D_3h

875

Li₃N

trilithium nitride

¹A₁

C_3v

876

C₂N₂

Cyanogen

¹Σ_g

D_∞h

877

As₄

Arsenic tetramer

¹A₁

T_d

878

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

879

H₂CNCN

cyanamide, methylene

880

HNCCNH

Ethenediimine

881

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

882

CH₃N₃

methyl azide

¹A^'

C_s

883

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

884

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

885

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

886

C₂H₅CN

ethyl cyanide

¹A^'

C_s

887

CH₅N₃

Guanidine

¹A

C₁

888

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

889

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

890

H₂NCHCHNH₂

diaminoethylene

891

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

892

CH₆N₃⁺

guanidinium

¹A₁

D₃

893

CH₇N₃

triaminomethane

894

C₄H₈

cyclobutane

¹A₁

D_2d

895

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

896

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

897

N(SiH₃)₃

trisilylamine

898

(CH₃)₃NH⁺

protonated trimethyl amine

899

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

900

Na₂O₂

disodium dioxide

901

K₂O₂

dipotassium dioxide

902

C₃O

Tricarbon monoxide

¹Σ

C_∞v

903

ONNO

NO dimer

¹A_g

trans C2H

904

ONNO

NO dimer

¹A₁

cis C2V

905

S₂N₂

Disulfur dinitride

¹A_G

D_2h

906

CS₃^--

Carbonotrithioate

907

NO₃^-

nitrate anion

¹A₁^'

D_3h

908

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

909

SO₃

Sulfur trioxide

¹A₁^'

D_3h

910

SO₃^--

Sulfate dianion

911

SeO₃

selenium trioxide

¹A₁^'

D_3h

912

S₄

Sulfur tetramer

913

S₄

Sulfur tetramer

914

S₄

Sulfur tetramer

915

HNO₃

Nitric acid

¹A^'

C_s

916

NH₂NO₂

nitramide

¹A^'

C_s

917

C₃H₂O

Propadienal

918

C₃H₂O

Propadienal

919

C₂H₂O₂

Ethanedial

¹A_g

C_2h

920

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

921

H₂SO₃

Sulfurous acid

¹A^'

C_s

922

CH₃NCO

methylisocyante

923

HOCH₂CN

cyanomethanol

924

CH₃NO₂

Methane, nitro-

¹A^'

C_s

925

NH₂COOH

Carbamic acid

¹A^'

C_s

926

NH₂COOH

Carbamic acid

¹A

C₁

927

H₃AlO₃

Aluminum hydroxide

928

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

929

CH₂CHCHO

Acrolein

¹A^'

C_s

930

CH₂CHCHO

Acrolein

931

NH₂CONH₂

Urea

¹A^'

C_s

932

NH₂CONH₂

Urea

¹A₁

C_2v

933

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

934

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

935

CH₃COCH₂

Acetonyl radical

²A^"

C_s

936

CH₂C(OH)NH₂

1-amino vinyl alchohol

937

CH₃C(OH)=NH

Ethaninidic acid

938

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

939

HCONHCH₃

N-methylformamide

¹A^'

CS cis

940

HCONHCH₃

N-methylformamide

¹A^'

CS trans

941

CH₃CSNH₂

Ethanethioamide

942

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

943

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

944

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

945

C₃H₅OH

Cyclopropanol

¹A

C₁

946

C₃H₆O

2-Propen-1-ol

¹A

C₁

947

C₃H₆O

Acetone enol

¹A^'

C_s

948

C₃H₆O

Oxetane

¹A₁

C_2v

949

C₃H₆O

Oxetane

¹A^'

C_s

950

CH₃CH₂CHO

Propanal

¹A^'

C_s

951

CH₃COCH₃^-

acetone anion

²A^'

C_s

952

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

953

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

954

C₃H₇OH

1-Propanol

955

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

956

Li₂F₂

Lithium fluoride dimer

957

FNO₂

Nitryl fluoride

¹A₁

C_2v

958

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

959

ClONO

chlorine nitrite

¹A^'

CS cis

960

CF₂O

Carbonic difluoride

¹A₁

C_2v

961

CF₂O⁺

Carbonic difluoride cation

962

Cl₂CS

Thiophosgene

¹A₁

C_2v

963

BF₃

Borane, trifluoro-

¹A^'

D_3h

964

BF₃⁺

boron trifluoride cation

²B₂

C_2v

965

BF₃⁺

boron trifluoride cation

966

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

967

BClF₂

Chlorodifluoroborane

968

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

969

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

970

BCl₃⁺

Boron Trichloride cation

971

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

972

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

973

BBr₃

Boron tribromide

¹A₁^'

D_3h

974

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

975

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

976

CF₂Cl

difluorochloromethyl radical

977

SiF₃

Silicon trifluoride radical

²A₁

C_3v

978

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

979

CFCl₂

dichlorofluoromethyl radical

980

CBr₃

tribromomethyl radical

981

FOOF

Perfluoroperoxide

¹A

C₂

982

ClO₂F

Chloryl fluoride

¹A^'

C_s

983

F₂SO

Thionyl Fluoride

¹A^'

C_s

984

ClOOCl

Dichlorine dioxide

¹A

C₂

985

SSCl₂

Thiothionyl chloride

986

NF₃

Nitrogen trifluoride

¹A₁

C_3v

987

NCl₃

nitrogen trichloride

¹A₁

C_3v

988

AsCl₃

Arsenous trichloride

¹A₁

C_3v

989

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

990

PBr₃

Phosphorus tribromide

¹A₁

C_3v

991

SF₃

Sulfur trifluoride

²A^'

C_s

992

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

993

ClF₃

Chlorine trifluoride

¹A₁

C_2v

994

HClO₃

Chloric Acid

¹A^'

C_s

995

HClO₃

Chloric Acid

¹A

C₁

996

CHF₃

Methane, trifluoro-

¹A₁

C_3v

997

SiHF₃

trifluorosilane

998

CDCl₃

trichloromethane-d

¹A₁

C_3v

999

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1000

CHFClBr

fluorochlorobromomethane

¹A

C₁

1001

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1002

CHBr₂F

dibromofluoromethane

1003

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1004

AsF₃H⁺

Arsenic trifluoride, protonated

1005

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1006

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1007

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1008

CHBrCHBr

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

1009

CHBrCHBr

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

1010

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1011

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1012

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1013

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1014

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1015

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1016

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1017

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1018

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1019

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1020

CH₂CHCH₂F

Allyl Fluoride

1021

CH₂CHCH₂F

Allyl Fluoride

1022

CH₃CHCHF

trans-1-Fluoro-1-propene

1023

CH₂FCH₂OH

2-fluoroethanol

1024

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1025

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1026

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1027

CH₂FCH₂CH₃

1-Fluoropropane

1028

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1029

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1030

B₅H₉

pentaborane9

1031

C₅H₄

pentatetraene

1032

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1033

C₅H₆

Propellane

¹A₁

D_3h

1034

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1035

C₅H₈

Bicyclo[1.1.1]pentane

1036

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1037

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1038

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1039

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1040

C₄H₄N

pyrrolide radical

²A₂

C_2v

1041

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1042

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1043

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1044

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1045

C₄H₅N

Pyrrole

¹A₁

C_2v

1046

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1047

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1048

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1049

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1050

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1051

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1052

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1053

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1054

B₂O₃

diboron trioxide

1055

B₂O₃

diboron trioxide

1056

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1057

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1058

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1059

HOONO₂

peroxy nitric acid

¹A

C₁

1060

HSO₄^-

bisulfate anion

¹A^'

C_s

1061

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1062

CHOOCHO

diformyl ether

1063

H₂SO₄

Sulfuric acid

¹A

C₁

1064

H₂SeO₄

Selenic acid

¹A

C₂

1065

C₃H₃NO

Oxazole

¹A^'

C_s

1066

C₃H₃NS

Thiazole

1067

H₃PO₄

Phosphoric Acid

¹A

C₃

1068

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1069

C₄H₄Se

selenophene

1070

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1071

HOCHCCHOH

allenediol

¹A

C₂

1072

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1073

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1074

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1075

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1076

CH₂CHSCHCH₂

Divinyl sulfide

1077

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1078

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1079

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1080

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1081

C₄H₁₀O

1-Butanol

¹A^'

C_s

1082

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1083

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1084

C₄H₉SH

1-Butanethiol

1085

ClONO₂

Chlorine nitrate

¹A^'

C_s

1086

BrONO₂

Bromine nitrate

¹A^'

C_s

1087

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1088

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1089

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1090

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1091

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1092

CBrCl₂F

bromodichlorofluoromethane

1093

CBr₂ClF

dibromochlorofluoromethane

1094

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1095

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1096

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1097

CBr₄

Carbon tetrabromide

¹A₁

T_d

1098

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1099

GeBr₄

Germanium tetrabromide

1100

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1101

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1102

SeF₄

Selenium tetrafluoride

1103

SCl₄

Sulfur tetrachloride

1104

HClO₄

perchloric acid

¹A

C_s

1105

CF₃OH

trifluoromethanol

¹A^'

C_s

1106

CH₂ClCCCl

1,3-dichloropropyne

1107

CHCl₂CHO

dichloroacetaldehyde

1108

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1109

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1110

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1111

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1112

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1113

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1114

CH₂FCH₂CH₂F

1,3-difluoropropane

1115

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1116

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1117

C₂H₂N₂O

Furazan

1118

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1119

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1120

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1121

C₆H₅^-

phenyl anion

¹A₁

C_2v

1122

C₆H₆

Prismane

1123

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1124

C₆H₆

Benzvalene

¹A₁

C_2v

1125

C₆H₆

Dewar Benzene

1126

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1127

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1128

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1129

C₆H₈

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

¹A^'

C_2h

1130

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1131

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1132

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1133

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1134

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1135

C₆H₁₂

hex-1-ene

¹A^'

C_s

1136

N₃P₃

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

1137

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1138

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1139

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1140

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1141

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1142

C₃H₂O₃

vinylene carbonate

1143

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1144

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1145

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1146

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1147

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1148

C₅H₆O

2H-Pyran

1149

C₅H₆O

3-Methylfuran

¹A^'

C_s

1150

C₅H₆O

Pentadienal

1151

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1152

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1153

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1154

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1155

C₅H₈O

Cyclopentanone

¹A

C₂

1156

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1157

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1158

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1159

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1160

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1161

C₄F₂

difluorobutadiyne

1162

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1163

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1164

C₂ClF₃

Ethene, chlorotrifluoro-

1165

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1166

CFClCClF

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

¹A_G

C_2h

1167

CFClCFCl

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

¹A₁

C_2v

1168

C₂Br₄

tetrabromoethene

1169

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1170

SiF₅^-

silicon pentafluoride anion

1171

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1172

SF₅

Sulfur pentafluoride

²A₁

C_4v

1173

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1174

CHFClCHClF

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

¹A_G

C_i

1175

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1176

CHFClCHFCl

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

¹A

C₂

1177

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1178

CHCl₂CHCl₂

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

1179

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1180

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1181

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1182

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1183

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1184

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1185

C₇H₁₄

cycloheptane

¹A

C₂

1186

CH(CN)₃

tricyanomethane

1187

HN=C=C(CN)₂

Dicyanoketenimine

1188

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1189

C₅H₈O₂

Acetylacetone

¹A

C₂

1190

C₇H₁₀

Norbornene

1191

F₂CCCF₂

tetrafluoroallene

1192

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1193

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1194

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1195

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1196

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1197

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1198

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1199

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1200

C₈H₆

Calicene

¹A₁

C_2v

1201

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1202

S₄N₄

Tetrasulfur tetranitride

1203

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1204

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1205

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1206

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1207

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1208

C₆H₄Cl₂

1,4-dichlorobenzene

1209

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1210

C₉H₈

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

¹A₁

D_2d

1211

C₉H₂₀

Nonane

¹A₁

C_2v

1212

C(CN)₄

tetracyanomethane

¹A₁

T_d

1213

C₃Cl₃N₃

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

¹A₁^'

D_3h

1214

C₃F₆

hexafluoropropene

1215

C₈H₁₈O

1-Octanol

1216

C₁₀H₈

Azulene

¹A₁

C_2v

1217

C₁₀H₈

naphthalene

¹A_g

D_2h

1218

C₁₀H₁₀

bullvalene

1219

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1220

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

1221

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

1222

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1223

C₁₂H₈

biphenylene

¹A_g

D_2h

1224

S₂F₁₀

disulphur decafluoride

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH^-	sodium hydride anion	nah-
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Sn	Tin atom	sn
54	Sn⁺	Tin cation	sn+
55	CH^-	methylidyne anion	ch-
56	CH⁺	Methylidyne cation	ch+
57	SiH₂^-	silicon dihydride anion	sih2-
58	SiH₂⁺	silicon dihydride cation	sih2+
59	SiH₃^-	Silyl anion	sih3-
60	CH₄⁺	Methane cation	ch4+
61	SiH₄⁺	Silane cation	sih4+
62	SnH₄	Stannane	snh4
63	N^-	Nitrogen atom anion	n-
64	P^-	Phosphorus atom anion	p-
65	P⁺	Phosphorus atom cation	p+
66	Sb	Antimony atom	sb
67	NH	Imidogen	nh
68	NH^-	Imidogen anion	nh-
69	NH⁺	imidogen cation	nh+
70	PH^-	phosphorus monohydride anion	ph-
71	PH⁺	phosphorus monohydride cation	ph+
72	SbH	Antimony monohydride	sbh
73	ND₂	Amidogen-d2	nd2
74	NH₂^-	amino anion	nh2-
75	PH₂	Phosphino radical	ph2
76	PH₂^-	Phosphino anion	ph2-
77	PH₂⁺	Phosphino cation	ph2+
78	AsH₂	Arsenic dihydride	ash2
79	ND₃	Ammonia-d3	nd3
80	SbH₃	Stibine	sbh3
81	O^-	Oxygen atom anion	o-
82	Cr	Chromium atom	cr
83	Te	Tellurium atom	te
84	Te⁺	Tellurium atom cation	te+
85	DO	Hydroxyl-d	od
86	DS	Mercapto-d	ds
87	TeH	Telluryl radical	teh
88	D₂O	Deuterium oxide	d2o
89	D₂S	Hydrogen sulfide-d2	d2s
90	H₂Te	Hydrogen Telluride	h2te
91	Mn	Manganese atom	mn
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	DF	Hydrofluoric acid-d	df
96	DCl	Hydrochloric acid-d	dcl
97	HI	Hydrogen iodide	hi
98	HI⁺	Hydrogen iodide cation	hi+
99	H₂F⁺	dihydrogen fluoride cation	h2f+
100	H₂I⁺	Iodonium	h2i+
101	Ne^-	Neon atom anion	ne-
102	Ar^-	Argon atom anion	ar-
103	Ar⁺	Argon atom cation	ar+
104	Fe	Iron atom	fe
105	Xe	Xenon atom	xe
106	NeH⁺	neon hydrogen cation	neh+
107	XeH⁺	Xenon, protonated	xeh+
108	Co	Cobalt atom	cobalt
109	Ni	Nickel atom	ni
110	Li₂^-	lithium diatomic anion	li2-
111	NaLi^-	lithium sodium anion	lina-
112	NaLi⁺	lithium sodium cation	lina+
113	Cu₂	Copper diatomic	cu2
114	Be₂^-	Beryllium diatomic anion	be2-
115	Be₂⁺	Beryllium diatomic cation	be2+
116	Mg₂^-	magnesium diatomic anion	mg2-
117	Mg₂⁺	magnesium diatomic cation	mg2+
118	B₂^-	Boron diatomic anion	b2-
119	Al₂	Aluminum diatomic	al2
120	Al₂^-	aluminum diatomic anion	al2-
121	Al₂⁺	aluminum diatomic cation	al2+
122	BC^-	boron monocarbide anion	bc-
123	BC⁺	boron monocarbide cation	bc+
124	C₂^-	carbon diatomic anion	c2-
125	SiC^-	silicon monocarbide anion	sic-
126	SiC⁺	silicon monocarbide cation	sic+
127	Si₂	Silicon diatomic	si2
128	Si₂^-	silcon diatomic anion	si2-
129	Si₂⁺	silcon diatomic cation	si2+
130	C₂H⁺	Ethynyl cation	c2h+
131	ZnCH₂	Zinc methylene	znch2
132	CCH₂	vinylidene	vinylidene
133	CuCH₃	monomethyl copper	cuch3
134	ZnCH₃	Zinc monomethyl	znch3
135	CH₃CH	methylmethylene	ch3ch
136	CH₂SiH₂	silaethylene	ch2sih2
137	C₂H₅⁺	Ethyl cation	c2h5+
138	CH₃SiH₃	methyl silane	ch3sih3
139	GeH₃CH₃	methyl germane	geh3ch3
140	LiN⁺	Lithium Nitride cation	lin+
141	BeN^-	Beryllium mononitride anion	ben-
142	BN^-	boron nitride anion	bn-
143	AlN^-	aluminum mononitride anion	aln-
144	AlN⁺	aluminum mononitride cation	aln+
145	BN⁺	boron nitride cation	bn+
146	AlN	Aluminum nitride	aln
147	CN⁺	Cyano cation	cn+
148	CP	Carbon monophosphide	cp
149	CP^-	carbon monophosphide anion	cp-
150	CP⁺	carbon monophosphide cation	cp+
151	SiN	Silicon nitride	sin
152	SiN^-	silicon mononitride anion	sin-
153	SiN⁺	silicon mononitride cation	sin+
154	SiP^-	Silicon monophosphide anion	sip-
155	SiP⁺	Silicon monophosphide cation	sip+
156	TiN	Titanium mononitride	tin
157	PN^-	phosphorus nitride anion	pn-
158	PN⁺	phosphorus nitride cation	pn+
159	P₂^-	phosphorus diatomic anion	p2-
160	P₂⁺	phosphorus diatomic cation	p2+
161	SbN	Antimony nitride	sbn
162	As₂	Arsenic diatomic	as2
163	HNB	hydrogen nitrogen boron	hnb
164	HNC	hydrogen isocyanide	hnc
165	HCN^-	Hydrogen cyanide anion	hcn-
166	HCP	Phosphaethyne	hcp
167	NNH	Dinitrogen monohydride	nnh
168	HPO	Hydrogen phosphorus oxide	hpo
169	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN⁺	hydrocyanonium cation	h2cn+
172	HCNH⁺	N-protonated HCN	hcnh+
173	P₂H₄	Diphosphine	p2h4
174	CH₃PH₂	Methyl phosphine	ch3ph2
175	CH₃NH₃⁺	protonated methylamine	ch3nh3+
176	LiO^-	lithium oxide anion	lio-
177	LiO⁺	lithium oxide cation	lio+
178	NaO^-	sodium oxide anion	nao-
179	NaO⁺	sodium oxide cation	nao+
180	CuO	Copper Monoxide	cuo
181	BeO^-	Beryllium monoxide anion	beo-
182	BeS	beryllium sulfide	bes
183	MgO	magnesium oxide	mgo
184	MgO^-	magnesium oxide anion	mgo-
185	MgO⁺	magnesium oxide cation	mgo+
186	MgS	magnesium sulfide	mgs
187	MgS^-	magnesium sulfide anion	mgs-
188	MgS⁺	magnesium sulfide cation	mgs+
189	ZnO	zinc monoxide	zno
190	ZnS	Zinc sulfide	zns
191	BeS^-	Beryllium monosulfide anion	bes-
192	BeS⁺	Beryllium monosulfide cation	bes+
193	BO^-	boron monoxide anion	bo-
194	AlO	Aluminum monoxide	alo
195	AlO^-	Aluminum monoxide anion	alo-
196	AlO⁺	aluminum monoxide cation	alo+
197	BS	boron sulfide	bs
198	BS^-	boron monosulfide anion	bs-
199	BS⁺	boron monosulfide cation	bs+
200	AlS	Aluminum sulfide	als
201	AlS^-	aluminum monosulfide anion	als-
202	AlS⁺	aluminum monosulfide cation	als+
203	BO⁺	boron monoxide cation	bo+
204	CS	carbon monosulfide	cs
205	CS^-	carbon monosulfide anion	cs-
206	CS⁺	carbon monosulfide cation	cs+
207	SiO^-	silicon monoxide anion	sio-
208	SiO⁺	silicon monoxide cation	sio+
209	SiS^-	silicon monosulfide anion	sis-
210	SiS⁺	silicon monosulfide cation	sis+
211	CSe^-	Carbon monoselenide anion	cse-
212	CSe⁺	Carbon monoselenide cation	cse+
213	NS⁺	nitrogen sulfide cation	ns+
214	PO	Phosphorus monoxide	po
215	PO^-	phosphorus monoxide anion	po-
216	PO⁺	phosphorus monoxide cation	po+
217	PS^-	phosphorus monosulfide anion	ps-
218	PS⁺	phosphorus monosulfide cation	ps+
219	AsO	Arsenic monoxide	aso
220	SO^-	sulfur monoxide anion	so-
221	S₂^-	sulfur diatomic anion	s2-
222	S₂⁺	sulfur diatomic cation	s2+
223	SeO^-	selenium monoxide anion	seo-
224	SeO⁺	selenium monoxide cation	seo+
225	SeS	Selenium monosulfide	ses
226	SeS^-	selenium monosulfide anion	ses-
227	SeS⁺	selenium monosulfide cation	ses+
228	TeO	Tellurium monoxide	teo
229	Se₂^-	selenium diatomic anion	se2-
230	Se₂⁺	selenium diatomic cation	se2+
231	Te₂	Tellurium diatomic	te2
232	NaOH	sodium hydroxide	naoh
233	MgOH	magnesium hydroxide	mgoh
234	CaOH	Calcium monohydroxide	caoh
235	HCS	Thioformyl radical	hcs
236	HCS^-	Thioformyl anion	hcs-
237	HCS⁺	Thioformyl cation	hcs+
238	HNO^-	Nitrosyl hydride anion	hno-
239	HNS	Sulfur imide	hns
240	HNS^-	Sulfur imide anion	hns-
241	HO₂^-	Hydroperoxy anion	ho2-
242	CH₃O	Methoxy radical	ch3o
243	CH₃S	thiomethoxy	ch3s
244	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
245	CH₃SeH	Methane selenol	ch3seh
246	H₂ONH₃	Water Ammonia Dimer	h2onh3
247	LiCl^-	lithium chloride anion	licl-
248	LiCl⁺	lithium chloride cation	licl+
249	NaF^-	sodium fluoride anion	naf-
250	KF	Potassium Fluoride	kf
251	NaCl^-	sodium chloride anion	nacl-
252	NaCl⁺	sodium chloride cation	nacl+
253	KCl	Potassium Chloride	kcl
254	CuF	Copper monofluoride	cuf
255	LiBr^-	lithium bromide anion	libr-
256	LiBr⁺	lithium bromide cation	libr+
257	CuCl	Copper monochloride	cucl
258	NaBr	Sodium Bromide	nabr
259	NaBr^-	sodium bromide anion	nabr-
260	NaBr⁺	sodium bromide cation	nabr+
261	KBr	Potassium Bromide	kbr
262	LiI	Lithium Iodide	lii
263	NaI	Sodium Iodide	nai
264	KI	Potassium Iodide	ki
265	LiF^-	lithium fluoride anion	lif-
266	BeF	Beryllium monofluoride	bef
267	BeF⁺	Beryllium monofluoride cation	bef+
268	BeCl	beryllium monochloride	becl
269	MgF	Magnesium monofluoride	mgf
270	MgF^-	magnesium fluoride anion	mgf-
271	CaF	Calcium monofluoride	caf
272	MgCl	magnesium monochloride	mgcl
273	MgCl^-	magnesium monochloride anion	mgcl-
274	MgCl⁺	magnesium monochloride cation	mgcl+
275	CaCl	calcium monochloride	cacl
276	ZnF^-	Zinc monofluoride anion	znf-
277	ZnF⁺	Zinc monofluoride cation	znf+
278	ZnCl	Zinc monochloride	zncl
279	BeCl^-	beryllium monochloride anion	becl-
280	BeCl⁺	beryllium monochloride cation	becl+
281	BF^-	Boron monofluoride anion	bf-
282	BF⁺	Boron monofluoride cation	bf+
283	AlF^-	Aluminum monofluoride anion	alf-
284	AlF⁺	Aluminum monofluoride cation	alf+
285	BCl	boron monochloride	bcl
286	BCl^-	boron monochloride anion	bcl-
287	BCl⁺	boron monochloride cation	bcl+
288	AlCl^-	aluminum monochloride anion	alcl-
289	AlCl⁺	aluminum monochloride cation	alcl+
290	AlI	Aluminum monoiodide	ali
291	CF^-	carbon monofluoride anion	cf-
292	CF⁺	carbon monofluoride cation	cf+
293	CCl	carbon monochloride	ccl
294	CCl^-	carbon monochloride anion	ccl-
295	CCl⁺	carbon monochloride cation	ccl+
296	SiCl^-	silicon monochloride anion	sicl-
297	SiCl⁺	silicon monochloride cation	sicl+
298	NF	nitrogen fluoride	nf
299	NF^-	nitrogen monofluorine anion	nf-
300	NF⁺	nitrogen monofluoirde cation	nf+
301	NCl^-	nitrogen monochloride anion	ncl-
302	NCl⁺	nitrogen monochloride cation	ncl+
303	PF	phosphorus monofluoride	pf
304	PF^-	phosphorus monofluoride anion	pf-
305	PF⁺	phosphorus monofluoride cation	pf+
306	PCl	phosphorus chloride	pcl
307	PCl^-	phosphorus monochloride anion	pcl-
308	PCl⁺	phosphorus monochloride cation	pcl+
309	SbF	Antimony monofluoride	sbf
310	SbCl	Antimony monochloride	sbcl
311	FO^-	flourine oxide anion	fo-
312	FO⁺	fluorine monoxide cation	fo+
313	ClO^-	chlorine monoxide anion	clo-
314	SF^-	sulfur monofluoride anion	sf-
315	SCl^-	sulfur monochloride anion	scl-
316	IO	Iodine monoxide	io
317	ClF^-	clorine monofluoride anion	clf-
318	BrF^-	bromine fluoride anion	brf-
319	BrF⁺	bromine fluoride cation	brf+
320	BrCl^-	bromine chloride anion	brcl-
321	BrCl⁺	bromine chloride cation	brcl+
322	IF	Iodine monofluoride	if
323	ICl	Iodine monochloride	icl
324	IBr	Iodine monobromide	ibr
325	I₂	Iodine diatomic	i2
326	I₂⁺	Iodine diatomic cation	i2+
327	DOCl	Hypochlorous acid-d	docl
328	HOI	Hypoiodous acid	hoi
329	FHF	Hydrogen difluoride	fhf
330	NH₂F	monofluoroamine	nh2f
331	H₂F₂	Hydrogen fluoride dimer	h2f2
332	CH₃Cl⁺	Methyl chloride cation	ch3cl+
333	CH₃I	methyl iodide	ch3i
334	SiH₃I	Silyl Iodide	sih3i
335	Ne₂	Neon diatomic	ne2
336	C₃⁺	carbon trimer cation	c3+
337	C₃H₃	Propargyl radical	propargyl
338	C₃H₃^-	Propargyl anion	c3h3-
339	C₃H₃⁺	cyclopropenyl cation	cpr+
340	C₃H₃⁺	Propargyl cation	c3h3+
341	Zn(CH₃)₂	dimethyl zinc	dmz
342	SiH₂(CH₃)₂	dimethylsilane	dms
343	CuCN	Copper cyanide	cucn
344	N₃^-	azide anion	n3-
345	HCNN	diazomethyl radical	hcnn
346	CH₂N₂	diazirine	ch2n2
347	CH₂NN	diazomethane	ch2nn
348	CH₃CN⁺	Acetonitrile cation	ch3cn+
349	CH₃NC	methyl isocyanide	ch3nc
350	NHCHNH₂	aminomethanimine	cn2h4
351	C₂H₅N	Aziridine	c2h5n
352	CH₂CHNH₂	aminoethene	aminoethene
353	CH₂NCH₃	N-methylmethanimine	nmm
354	NH₂BHNH₂	diaminoborane	nh2bhnh2
355	CH₃NHCH₃	Dimethylamine	ch3nhch3
356	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
357	CNO^-	fulminate	cno-
358	NCO^-	cyanate	nco-
359	SCN	thiocyanato radical	scn
360	SCN^-	thiocyanide anion	scn-
361	BO₂	Boron dioxide	bo2
362	BO₂^-	Boron dioxide anion	bo2-
363	BO₂⁺	Boron dioxide cation	bo2+
364	N₂O⁺	Nitrous oxide cation	n2o+
365	CO₂^-	Carbon dioxide anion	co2-
366	OCS⁺	Carbonyl sulfide cation	cos+
367	SiO₂	silicon dioxide	sio2
368	CS₂⁺	Carbon disulfide cation	cs2+
369	SCTe	Carbon sulfide Telluride	scte
370	NO₂^-	Nitrogen dioxide anion	no2-
371	PO₂	Phosphorus dioxide	po2
372	PO₂^-	Phosphorus dioxide anion	po2-
373	PO₂⁺	Phosphorus dioxide cation	po2+
374	O₃^-	Ozone anion	o3-
375	O₃⁺	Ozone cation	o3+
376	SO₂^-	Sulfur dioxide anion	so2-
377	SO₂⁺	Sulfur dioxide cation	so2+
378	TeO₂	Tellurium Dioxide	teo2
379	CS₂H⁺	Carbon disulfide, protonated	cs2h+
380	HNCO	Isocyanic acid	hnco
381	HOCN	cyanic acid	hocn
382	HCO₂^-	formate anion	hco2-
383	HNNO	nitrosoazane	hnno
384	HOCO⁺	Hydrocarboxyl cation	hoco+
385	HNO₂	Nitrous acid	hno2
386	HNO₂⁺	nitrous acid cation	hno2+
387	CH₂CO⁺	Ketene cation	ch2co+
388	HCCOH	ethynol	hccoh
389	CH₂O₂	Dioxirane	diox
390	CH₂CHO	Vinyloxy radical	ch2cho
391	CH₃CO	Acetyl radical	ch3co
392	CH₃CO^-	Acetyl anion	ch3co-
393	CH₃CO⁺	acetyl cation	ch3co+
394	CH₂OOH	CH2OOH radical	ch2ooh
395	CH₃OO	methylperoxy radical	ch3oo
396	CH₃OO^-	methylperoxy anion	ch3oo-
397	CH₃OO⁺	methylperoxy cation	ch3oo+
398	CH₂CHOH	ethenol	ch2choh
399	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
400	CH₃OOH	Methyl peroxide	ch3ooh
401	H₂OH₂CO	water formaldehyde dimer	h2oh2co
402	CH₃CH₂O	Ethoxy radical	ethoxy
403	CH₃OCH₂	methoxymethyl radical	ch3och2
404	CH₃CH₂OH	Ethanol	etoh
405	CH₃OCH₃	Dimethyl ether	meome
406	CH₃OHH₂O	methanol water dimer	ch3ohh2o
407	H₂OCH₃OH	water methanol dimer	h2och3oh
408	ZnF₂	Zinc difluoride	znf2
409	FCN	Cyanogen fluoride	fcn
410	ClCN	chlorocyanogen	clcn
411	ICN	Cyanogen iodide	icn
412	MgCl₂	Magnesium dichloride	mgcl2
413	ZnCl₂	Zinc dichloride	zncl2
414	CaF₂	Calcium difluoride	caf2
415	BrNO	Nitrosyl bromide	brno
416	INO	Nitrosyl iodide	ino
417	CF₂^-	Difluoromethylene anion	cf2-
418	CF₂⁺	Difluoromethylene cation	cf2+
419	CCl₂	dichloromethylene	ccl2
420	CCl₂^-	dichloromethylene anion	ccl2-
421	CCl₂⁺	dichloromethylene cation	ccl2+
422	SiCl₂	Dichlorosilylene	sicl2
423	FOO	Dioxygen monofluoride radical	foo
424	ClOO	chloroperoxy radical	cloo
425	ClOO⁺	chloroperoxy cation	cloo+
426	OClO⁺	Chlorine dioxide cation	oclo+
427	ClS₂	Sulfur chloride	cls2
428	OBrO	Bromine dioxide radical	obro
429	NF₂	Difluoroamino radical	nf2
430	NF₂⁺	Difluoroamino cation	nf2+
431	F₂O	Difluorine monoxide	f2o
432	SF₂⁺	sulfur difluoride cation	sf2+
433	Cl₂O	Dichlorine monoxide	cl2o
434	BrOCl	Bromine hypochlorite	brocl
435	BrOBr	Bromine oxide	brobr
436	I₃^-	triiodide	i3-
437	HCCF⁺	fluoroacetylene cation	hccf+
438	HFCO	formyl fluoride	hfco
439	COHCl	Formyl chloride	cohcl
440	COHBr	Formyl bromide	cohbr
441	BHF₂	Difluoroborane	bhf2
442	BHCl₂	Borane, dichloro-	bhcl2
443	HOClO	Chlorous acid	hoclo
444	CH₂FCl	fluorochloromethane	ch2fcl
445	CH₂FI	fluoroiodomethane	ch2fi
446	CH₂ClI	chloroiodomethane	ch2cli
447	CH₂BrI	bromoiodomethane	ch2bri
448	CH₂I₂	Diiodomethane	ch2i2
449	CH₂CHF⁺	fluoroethene cation	ch2chf+
450	C₂H₃Cl	Ethene, chloro-	ch2chcl
451	C₂H₃Br	vinyl bromide	c2h3br
452	C₂H₃I	Vinyl iodide	c2h3i
453	CH₃OCl	methyl hypochlorite	ch3ocl
454	C₂H₅F	fluoroethane	c2h5f
455	CH₃CH₂Cl	Ethyl chloride	c2h5cl
456	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
457	C₂H₅I	Ethyl iodide	c2h5i
458	XeF₂	Xenon difluoride	xef2
459	C₄⁺	Carbon tetramer cation	c4+
460	C₂H₃CCH	1-Buten-3-yne	c2h3cch
461	H₂CCCCH₂	Butatriene	h2cccch2
462	C₄H₆	1-Methylcyclopropene	c3100047
463	C₄H₆	Cyclobutene	c822355
464	C₄H₆	Methylenecyclopropane	c6142730
465	CH₂CCHCH₃	1,2-Butadiene	butad12
466	CH₃CCCH₃	2-Butyne	c503173
467	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
468	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
469	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
470	B(CH₃)₃	trimethylborane	bme3
471	Al(CH₃)₃	trimethyl aluminum	tma
472	C(CH₃)₃	Tert-butyl radical	tbutyl
473	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
474	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
475	CH₃CH(CH₃)CH₃	Isobutane	isobutane
476	SiH(CH₃)₃	trimethylsilane	trimsi
477	C₂N₂⁺	Cyanogen cation	c2n2+
478	P₄	Phosphorus tetramer	p4
479	HCCCN	Cyanoacetylene	hcccn
480	C₃H₃N	acrylonitrile	ch2chcn
481	C₃H₇N	Cyclopropylamine	cpram
482	C₃H₇N	Azetidine	azet
483	C₂H₈N₂	Ethylenediamine	ethdiam
484	CH₃NHNHCH₃	dimethyl hydrazine	dmh
485	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
486	N(CH₃)₃	Trimethylamine	trimeam
487	As(CH₃)₃	trimethyl arsine	tmas
488	Li₂O₂	dilithium dioxide	li2o2
489	B₂O₂	Diboron dioxide	b2o2
490	CO₃^--	carbonate	co3--
491	NO₃	Nitrogen trioxide	no3
492	SO₃^-	Sulfur trioxide anion	so3-
493	SO₃⁺	Sulfur trioxide cation	so3+
494	TeO₃	Tellurium trioxide	teo3
495	HCO₃^-	bicarbonate anion	hco3-
496	HSO₃	Hydroxysulfonyl radical	hso3
497	C₂H₂CO	cyclopropenone	c2h2co
498	HCCCHO	2-propynal	hcccho
499	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
500	H₂CO₃	Carbonic acid	h2co3

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

100

H₂I⁺

Iodonium

h2i+

101

Ne^-

Neon atom anion

ne-

102

Ar^-

Argon atom anion

ar-

103

Ar⁺

Argon atom cation

ar+

104

Iron atom

105

Xenon atom

106

NeH⁺

neon hydrogen cation

neh+

107

XeH⁺

Xenon, protonated

xeh+

108

Cobalt atom

cobalt

109

Nickel atom

110

Li₂^-

lithium diatomic anion

li2-

111

NaLi^-

lithium sodium anion

lina-

112

NaLi⁺

lithium sodium cation

lina+

113

Cu₂

Copper diatomic

cu2

114

Be₂^-

Beryllium diatomic anion

be2-

115

Be₂⁺

Beryllium diatomic cation

be2+

116

Mg₂^-

magnesium diatomic anion

mg2-

117

Mg₂⁺

magnesium diatomic cation

mg2+

118

B₂^-

Boron diatomic anion

b2-

119

Al₂

Aluminum diatomic

al2

120

Al₂^-

aluminum diatomic anion

al2-

121

Al₂⁺

aluminum diatomic cation

al2+

122

BC^-

boron monocarbide anion

bc-

123

BC⁺

boron monocarbide cation

bc+

124

C₂^-

carbon diatomic anion

c2-

125

SiC^-

silicon monocarbide anion

sic-

126

SiC⁺

silicon monocarbide cation

sic+

127

Si₂

Silicon diatomic

si2

128

Si₂^-

silcon diatomic anion

si2-

129

Si₂⁺

silcon diatomic cation

si2+

130

C₂H⁺

Ethynyl cation

c2h+

131

ZnCH₂

Zinc methylene

znch2

132

CCH₂

vinylidene

133

CuCH₃

monomethyl copper

cuch3

134

ZnCH₃

Zinc monomethyl

znch3

135

CH₃CH

methylmethylene

ch3ch

136

CH₂SiH₂

silaethylene

ch2sih2

137

C₂H₅⁺

Ethyl cation

c2h5+

138

CH₃SiH₃

methyl silane

ch3sih3

139

GeH₃CH₃

methyl germane

geh3ch3

140

LiN⁺

Lithium Nitride cation

lin+

141

BeN^-

Beryllium mononitride anion

ben-

142

BN^-

boron nitride anion

bn-

143

AlN^-

aluminum mononitride anion

aln-

144

AlN⁺

aluminum mononitride cation

aln+

145

BN⁺

boron nitride cation

bn+

146

AlN

Aluminum nitride

aln

147

CN⁺

Cyano cation

cn+

148

Carbon monophosphide

149

CP^-

carbon monophosphide anion

cp-

150

CP⁺

carbon monophosphide cation

cp+

151

SiN

Silicon nitride

sin

152

SiN^-

silicon mononitride anion

sin-

153

SiN⁺

silicon mononitride cation

sin+

154

SiP^-

Silicon monophosphide anion

sip-

155

SiP⁺

Silicon monophosphide cation

sip+

156

TiN

Titanium mononitride

tin

157

PN^-

phosphorus nitride anion

pn-

158

PN⁺

phosphorus nitride cation

pn+

159

P₂^-

phosphorus diatomic anion

p2-

160

P₂⁺

phosphorus diatomic cation

p2+

161

SbN

Antimony nitride

sbn

162

As₂

Arsenic diatomic

as2

163

HNB

hydrogen nitrogen boron

hnb

164

HNC

hydrogen isocyanide

hnc

165

HCN^-

Hydrogen cyanide anion

hcn-

166

HCP

Phosphaethyne

hcp

167

NNH

Dinitrogen monohydride

nnh

168

HPO

Hydrogen phosphorus oxide

hpo

169

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

170

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

171

H₂CN⁺

hydrocyanonium cation

h2cn+

172

HCNH⁺

N-protonated HCN

hcnh+

173

P₂H₄

Diphosphine

p2h4

174

CH₃PH₂

Methyl phosphine

ch3ph2

175

CH₃NH₃⁺

protonated methylamine

ch3nh3+

176

LiO^-

lithium oxide anion

lio-

177

LiO⁺

lithium oxide cation

lio+

178

NaO^-

sodium oxide anion

nao-

179

NaO⁺

sodium oxide cation

nao+

180

CuO

Copper Monoxide

cuo

181

BeO^-

Beryllium monoxide anion

beo-

182

BeS

beryllium sulfide

bes

183

MgO

magnesium oxide

mgo

184

MgO^-

magnesium oxide anion

mgo-

185

MgO⁺

magnesium oxide cation

mgo+

186

MgS

magnesium sulfide

mgs

187

MgS^-

magnesium sulfide anion

mgs-

188

MgS⁺

magnesium sulfide cation

mgs+

189

ZnO

zinc monoxide

zno

190

ZnS

Zinc sulfide

zns

191

BeS^-

Beryllium monosulfide anion

bes-

192

BeS⁺

Beryllium monosulfide cation

bes+

193

BO^-

boron monoxide anion

bo-

194

AlO

Aluminum monoxide

alo

195

AlO^-

Aluminum monoxide anion

alo-

196

AlO⁺

aluminum monoxide cation

alo+

197

boron sulfide

198

BS^-

boron monosulfide anion

bs-

199

BS⁺

boron monosulfide cation

bs+

200

AlS

Aluminum sulfide

als

201

AlS^-

aluminum monosulfide anion

als-

202

AlS⁺

aluminum monosulfide cation

als+

203

BO⁺

boron monoxide cation

bo+

204

carbon monosulfide

205

CS^-

carbon monosulfide anion

cs-

206

CS⁺

carbon monosulfide cation

cs+

207

SiO^-

silicon monoxide anion

sio-

208

SiO⁺

silicon monoxide cation

sio+

209

SiS^-

silicon monosulfide anion

sis-

210

SiS⁺

silicon monosulfide cation

sis+

211

CSe^-

Carbon monoselenide anion

cse-

212

CSe⁺

Carbon monoselenide cation

cse+

213

NS⁺

nitrogen sulfide cation

ns+

214

Phosphorus monoxide

215

PO^-

phosphorus monoxide anion

po-

216

PO⁺

phosphorus monoxide cation

po+

217

PS^-

phosphorus monosulfide anion

ps-

218

PS⁺

phosphorus monosulfide cation

ps+

219

AsO

Arsenic monoxide

aso

220

SO^-

sulfur monoxide anion

so-

221

S₂^-

sulfur diatomic anion

s2-

222

S₂⁺

sulfur diatomic cation

s2+

223

SeO^-

selenium monoxide anion

seo-

224

SeO⁺

selenium monoxide cation

seo+

225

SeS

Selenium monosulfide

ses

226

SeS^-

selenium monosulfide anion

ses-

227

SeS⁺

selenium monosulfide cation

ses+

228

TeO

Tellurium monoxide

teo

229

Se₂^-

selenium diatomic anion

se2-

230

Se₂⁺

selenium diatomic cation

se2+

231

Te₂

Tellurium diatomic

te2

232

NaOH

sodium hydroxide

naoh

233

MgOH

magnesium hydroxide

mgoh

234

CaOH

Calcium monohydroxide

caoh

235

HCS

Thioformyl radical

hcs

236

HCS^-

Thioformyl anion

hcs-

237

HCS⁺

Thioformyl cation

hcs+

238

HNO^-

Nitrosyl hydride anion

hno-

239

HNS

Sulfur imide

hns

240

HNS^-

Sulfur imide anion

hns-

241

HO₂^-

Hydroperoxy anion

ho2-

242

CH₃O

Methoxy radical

ch3o

243

CH₃S

thiomethoxy

ch3s

244

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

245

CH₃SeH

Methane selenol

ch3seh

246

H₂ONH₃

Water Ammonia Dimer

h2onh3

247

LiCl^-

lithium chloride anion

licl-

248

LiCl⁺

lithium chloride cation

licl+

249

NaF^-

sodium fluoride anion

naf-

250

Potassium Fluoride

251

NaCl^-

sodium chloride anion

nacl-

252

NaCl⁺

sodium chloride cation

nacl+

253

KCl

Potassium Chloride

kcl

254

CuF

Copper monofluoride

cuf

255

LiBr^-

lithium bromide anion

libr-

256

LiBr⁺

lithium bromide cation

libr+

257

CuCl

Copper monochloride

cucl

258

NaBr

Sodium Bromide

nabr

259

NaBr^-

sodium bromide anion

nabr-

260

NaBr⁺

sodium bromide cation

nabr+

261

KBr

Potassium Bromide

kbr

262

LiI

Lithium Iodide

lii

263

NaI

Sodium Iodide

nai

264

Potassium Iodide

265

LiF^-

lithium fluoride anion

lif-

266

BeF

Beryllium monofluoride

bef

267

BeF⁺

Beryllium monofluoride cation

bef+

268

BeCl

beryllium monochloride

becl

269

MgF

Magnesium monofluoride

mgf

270

MgF^-

magnesium fluoride anion

mgf-

271

CaF

Calcium monofluoride

caf

272

MgCl

magnesium monochloride

mgcl

273

MgCl^-

magnesium monochloride anion

mgcl-

274

MgCl⁺

magnesium monochloride cation

mgcl+

275

CaCl

calcium monochloride

cacl

276

ZnF^-

Zinc monofluoride anion

znf-

277

ZnF⁺

Zinc monofluoride cation

znf+

278

ZnCl

Zinc monochloride

zncl

279

BeCl^-

beryllium monochloride anion

becl-

280

BeCl⁺

beryllium monochloride cation

becl+

281

BF^-

Boron monofluoride anion

bf-

282

BF⁺

Boron monofluoride cation

bf+

283

AlF^-

Aluminum monofluoride anion

alf-

284

AlF⁺

Aluminum monofluoride cation

alf+

285

BCl

boron monochloride

bcl

286

BCl^-

boron monochloride anion

bcl-

287

BCl⁺

boron monochloride cation

bcl+

288

AlCl^-

aluminum monochloride anion

alcl-

289

AlCl⁺

aluminum monochloride cation

alcl+

290

AlI

Aluminum monoiodide

ali

291

CF^-

carbon monofluoride anion

cf-

292

CF⁺

carbon monofluoride cation

cf+

293

CCl

carbon monochloride

ccl

294

CCl^-

carbon monochloride anion

ccl-

295

CCl⁺

carbon monochloride cation

ccl+

296

SiCl^-

silicon monochloride anion

sicl-

297

SiCl⁺

silicon monochloride cation

sicl+

298

nitrogen fluoride

299

NF^-

nitrogen monofluorine anion

nf-

300

NF⁺

nitrogen monofluoirde cation

nf+

301

NCl^-

nitrogen monochloride anion

ncl-

302

NCl⁺

nitrogen monochloride cation

ncl+

303

phosphorus monofluoride

304

PF^-

phosphorus monofluoride anion

pf-

305

PF⁺

phosphorus monofluoride cation

pf+

306

PCl

phosphorus chloride

pcl

307

PCl^-

phosphorus monochloride anion

pcl-

308

PCl⁺

phosphorus monochloride cation

pcl+

309

SbF

Antimony monofluoride

sbf

310

SbCl

Antimony monochloride

sbcl

311

FO^-

flourine oxide anion

fo-

312

FO⁺

fluorine monoxide cation

fo+

313

ClO^-

chlorine monoxide anion

clo-

314

SF^-

sulfur monofluoride anion

sf-

315

SCl^-

sulfur monochloride anion

scl-

316

Iodine monoxide

317

ClF^-

clorine monofluoride anion

clf-

318

BrF^-

bromine fluoride anion

brf-

319

BrF⁺

bromine fluoride cation

brf+

320

BrCl^-

bromine chloride anion

brcl-

321

BrCl⁺

bromine chloride cation

brcl+

322

Iodine monofluoride

323

ICl

Iodine monochloride

icl

324

IBr

Iodine monobromide

ibr

325

I₂

Iodine diatomic

326

I₂⁺

Iodine diatomic cation

i2+

327

DOCl

Hypochlorous acid-d

docl

328

HOI

Hypoiodous acid

hoi

329

FHF

Hydrogen difluoride

fhf

330

NH₂F

monofluoroamine

nh2f

331

H₂F₂

Hydrogen fluoride dimer

h2f2

332

CH₃Cl⁺

Methyl chloride cation

ch3cl+

333

CH₃I

methyl iodide

ch3i

334

SiH₃I

Silyl Iodide

sih3i

335

Ne₂

Neon diatomic

ne2

336

C₃⁺

carbon trimer cation

c3+

337

C₃H₃

Propargyl radical

propargyl

338

C₃H₃^-

Propargyl anion

c3h3-

339

C₃H₃⁺

cyclopropenyl cation

cpr+

340

C₃H₃⁺

Propargyl cation

c3h3+

341

Zn(CH₃)₂

dimethyl zinc

dmz

342

SiH₂(CH₃)₂

dimethylsilane

dms

343

CuCN

Copper cyanide

cucn

344

N₃^-

azide anion

n3-

345

HCNN

diazomethyl radical

hcnn

346

CH₂N₂

diazirine

ch2n2

347

CH₂NN

diazomethane

ch2nn

348

CH₃CN⁺

Acetonitrile cation

ch3cn+

349

CH₃NC

methyl isocyanide

ch3nc

350

NHCHNH₂

aminomethanimine

cn2h4

351

C₂H₅N

Aziridine

c2h5n

352

CH₂CHNH₂

aminoethene

353

CH₂NCH₃

N-methylmethanimine

nmm

354

NH₂BHNH₂

diaminoborane

nh2bhnh2

355

CH₃NHCH₃

Dimethylamine

ch3nhch3

356

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

357

CNO^-

fulminate

cno-

358

NCO^-

cyanate

nco-

359

SCN

thiocyanato radical

scn

360

SCN^-

thiocyanide anion

scn-

361

BO₂

Boron dioxide

bo2

362

BO₂^-

Boron dioxide anion

bo2-

363

BO₂⁺

Boron dioxide cation

bo2+

364

N₂O⁺

Nitrous oxide cation

n2o+

365

CO₂^-

Carbon dioxide anion

co2-

366

OCS⁺

Carbonyl sulfide cation

cos+

367

SiO₂

silicon dioxide

sio2

368

CS₂⁺

Carbon disulfide cation

cs2+

369

SCTe

Carbon sulfide Telluride

scte

370

NO₂^-

Nitrogen dioxide anion

no2-

371

PO₂

Phosphorus dioxide

po2

372

PO₂^-

Phosphorus dioxide anion

po2-

373

PO₂⁺

Phosphorus dioxide cation

po2+

374

O₃^-

Ozone anion

o3-

375

O₃⁺

Ozone cation

o3+

376

SO₂^-

Sulfur dioxide anion

so2-

377

SO₂⁺

Sulfur dioxide cation

so2+

378

TeO₂

Tellurium Dioxide

teo2

379

CS₂H⁺

Carbon disulfide, protonated

cs2h+

380

HNCO

Isocyanic acid

hnco

381

HOCN

cyanic acid

hocn

382

HCO₂^-

formate anion

hco2-

383

HNNO

nitrosoazane

hnno

384

HOCO⁺

Hydrocarboxyl cation

hoco+

385

HNO₂

Nitrous acid

hno2

386

HNO₂⁺

nitrous acid cation

hno2+

387

CH₂CO⁺

Ketene cation

ch2co+

388

HCCOH

ethynol

hccoh

389

CH₂O₂

Dioxirane

diox

390

CH₂CHO

Vinyloxy radical

ch2cho

391

CH₃CO

Acetyl radical

ch3co

392

CH₃CO^-

Acetyl anion

ch3co-

393

CH₃CO⁺

acetyl cation

ch3co+

394

CH₂OOH

CH2OOH radical

ch2ooh

395

CH₃OO

methylperoxy radical

ch3oo

396

CH₃OO^-

methylperoxy anion

ch3oo-

397

CH₃OO⁺

methylperoxy cation

ch3oo+

398

CH₂CHOH

ethenol

ch2choh

399

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

400

CH₃OOH

Methyl peroxide

ch3ooh

401

H₂OH₂CO

water formaldehyde dimer

h2oh2co

402

CH₃CH₂O

Ethoxy radical

ethoxy

403

CH₃OCH₂

methoxymethyl radical

ch3och2

404

CH₃CH₂OH

Ethanol

etoh

405

CH₃OCH₃

Dimethyl ether

meome

406

CH₃OHH₂O

methanol water dimer

ch3ohh2o

407

H₂OCH₃OH

water methanol dimer

h2och3oh

408

ZnF₂

Zinc difluoride

znf2

409

FCN

Cyanogen fluoride

fcn

410

ClCN

chlorocyanogen

clcn

411

ICN

Cyanogen iodide

icn

412

MgCl₂

Magnesium dichloride

mgcl2

413

ZnCl₂

Zinc dichloride

zncl2

414

CaF₂

Calcium difluoride

caf2

415

BrNO

Nitrosyl bromide

brno

416

INO

Nitrosyl iodide

ino

417

CF₂^-

Difluoromethylene anion

cf2-

418

CF₂⁺

Difluoromethylene cation

cf2+

419

CCl₂

dichloromethylene

ccl2

420

CCl₂^-

dichloromethylene anion

ccl2-

421

CCl₂⁺

dichloromethylene cation

ccl2+

422

SiCl₂

Dichlorosilylene

sicl2

423

FOO

Dioxygen monofluoride radical

foo

424

ClOO

chloroperoxy radical

cloo

425

ClOO⁺

chloroperoxy cation

cloo+

426

OClO⁺

Chlorine dioxide cation

oclo+

427

ClS₂

Sulfur chloride

cls2

428

OBrO

Bromine dioxide radical

obro

429

NF₂

Difluoroamino radical

nf2

430

NF₂⁺

Difluoroamino cation

nf2+

431

F₂O

Difluorine monoxide

f2o

432

SF₂⁺

sulfur difluoride cation

sf2+

433

Cl₂O

Dichlorine monoxide

cl2o

434

BrOCl

Bromine hypochlorite

brocl

435

BrOBr

Bromine oxide

brobr

436

I₃^-

triiodide

i3-

437

HCCF⁺

fluoroacetylene cation

hccf+

438

HFCO

formyl fluoride

hfco

439

COHCl

Formyl chloride

cohcl

440

COHBr

Formyl bromide

cohbr

441

BHF₂

Difluoroborane

bhf2

442

BHCl₂

Borane, dichloro-

bhcl2

443

HOClO

Chlorous acid

hoclo

444

CH₂FCl

fluorochloromethane

ch2fcl

445

CH₂FI

fluoroiodomethane

ch2fi

446

CH₂ClI

chloroiodomethane

ch2cli

447

CH₂BrI

bromoiodomethane

ch2bri

448

CH₂I₂

Diiodomethane

ch2i2

449

CH₂CHF⁺

fluoroethene cation

ch2chf+

450

C₂H₃Cl

Ethene, chloro-

ch2chcl

451

C₂H₃Br

vinyl bromide

c2h3br

452

C₂H₃I

Vinyl iodide

c2h3i

453

CH₃OCl

methyl hypochlorite

ch3ocl

454

C₂H₅F

fluoroethane

c2h5f

455

CH₃CH₂Cl

Ethyl chloride

c2h5cl

456

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

457

C₂H₅I

Ethyl iodide

c2h5i

458

XeF₂

Xenon difluoride

xef2

459

C₄⁺

Carbon tetramer cation

c4+

460

C₂H₃CCH

1-Buten-3-yne

c2h3cch

461

H₂CCCCH₂

Butatriene

h2cccch2

462

C₄H₆

1-Methylcyclopropene

c3100047

463

C₄H₆

Cyclobutene

c822355

464

C₄H₆

Methylenecyclopropane

c6142730

465

CH₂CCHCH₃

1,2-Butadiene

butad12

466

CH₃CCCH₃

2-Butyne

c503173

467

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

468

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

469

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

470

B(CH₃)₃

trimethylborane

bme3

471

Al(CH₃)₃

trimethyl aluminum

tma

472

C(CH₃)₃

Tert-butyl radical

tbutyl

473

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

474

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

475

CH₃CH(CH₃)CH₃

Isobutane

isobutane

476

SiH(CH₃)₃

trimethylsilane

trimsi

477

C₂N₂⁺

Cyanogen cation

c2n2+

478

P₄

Phosphorus tetramer

479

HCCCN

Cyanoacetylene

hcccn

480

C₃H₃N

acrylonitrile

ch2chcn

481

C₃H₇N

Cyclopropylamine

cpram

482

C₃H₇N

Azetidine

azet

483

C₂H₈N₂

Ethylenediamine

ethdiam

484

CH₃NHNHCH₃

dimethyl hydrazine

dmh

485

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

486

N(CH₃)₃

Trimethylamine

trimeam

487

As(CH₃)₃

trimethyl arsine

tmas

488

Li₂O₂

dilithium dioxide

li2o2

489

B₂O₂

Diboron dioxide

b2o2

490

CO₃^--

carbonate

co3--

491

NO₃

Nitrogen trioxide

no3

492

SO₃^-

Sulfur trioxide anion

so3-

493

SO₃⁺

Sulfur trioxide cation

so3+

494

TeO₃

Tellurium trioxide

teo3

495

HCO₃^-

bicarbonate anion

hco3-

496

HSO₃

Hydroxysulfonyl radical

hso3

497

C₂H₂CO

cyclopropenone

c2h2co

498

HCCCHO

2-propynal

hcccho

499

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

500

H₂CO₃

Carbonic acid

h2co3

501

H₂CS₃

thiocarbonic acid

h2cs3

502

C₂H₃NO

Nitrosoethylene

c2h3no

503

CH₃COO^-

acetate anion

ch3coo-

504

CH₃ONO

Methyl nitrite

ch3ono

505

H₃BO₃

Boric acid

h3bo3

506

C₃H₄O

2-Propyn-1-ol

c107197

507

C₃H₄O

allenol

c9000071

508

C₃H₄O

Cyclopropanone

cpone

509

C₃H₄O

Methylketene

c6004440

510

NH₂CONH₂⁺

Urea cation

urea+

511

NH₂CSNH₂

Thiourea

thiourea

512

C₂H₄O₂

1,3-dioxetane

c2h4o2

513

CH₃COOH

Acetic acid

ch3cooh

514

CH₃OCHO

methyl formate

ch3ocho

515

CHOCH₂OH

hydroxy acetaldehyde

haa

516

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

517

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

518

HCOOHH₂O

Formic acid water dimer

hcoohh2o

519

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

520

CH₃CONH₂

Acetamide

acetamide

521

C₂H₅OO

ethylperoxy radical

c2h5oo

522

C₃H₆O

Propylene oxide

prox

523

CH₃COCH₃

Acetone

acetone

524

C₃H₆S

Thietane

thietane

525

C₃H₆S

Thiirane, methyl-

methiirane

526

C₂H₆O₂

1,2-Ethanediol

ethdiol

527

CH₃OOCH₃

dimethylperoxide

dmp

528

CH₃SOCH₃

Dimethyl sulfoxide

dmso

529

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

530

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

531

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

532

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

533

C₃H₇SH

1-Propanethiol

prsh

534

CH₃CHSHCH₃

2-Propanethiol

isoprsh

535

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

536

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

537

Na₂F₂

Sodium Fluoride Dimer

na2f2

538

Na₂Cl₂

Disodium dichloride

na2cl2

539

C₂F₂

difluoroacetylene

c2f2

540

C₂Cl₂

dichloroacetylene

c2cl2

541

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

542

ClNO₂

Nitryl chloride

clno2

543

BrONO

Bromine nitrite

brono

544

N₂F₂

(Z)-Difluorodiazene

n2f2_z

545

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

546

COFCl

Carbonic chloride fluoride

cofcl

547

CCl₂O

Phosgene

cl2co

548

COBr₂

Carbonic dibromide

cobr2

549

BF₃^-

Borane, trifluoro- anion

bf3-

550

AlF₂Cl

Aluminum chloride difluoride

alclf2

551

AlFCl₂

Aluminum dichloride fluoride

alcl2f

552

AlCl₃

Aluminum trichloride

alcl3

553

AlBr₃

Aluminum Bromide

albr3

554

ClO₃

Chlorine trioxide

clo3

555

ClO₃^-

chlorate anion

clo3-

556

BrO₃^-

Bromate anion

bro3-

557

CF₃

Trifluoromethyl radical

cf3

558

CCl₃

Trichloromethyl radical

ccl3

559

CCl₃^-

Trichloromethyl anion

ccl3-

560

CCl₃⁺

Trichloromethyl cation

ccl3+

561

SiCl₃

trichlorosilyl radical

sicl3

562

SiCl₃⁺

trichlorosilyl cation

sicl3+

563

FSSF

Difluorodisulfane

fssf

564

S₂F₂

Thio-thionyl fluoride

s2f2

565

SOCl₂

thionyl chloride

socl2

566

SeOCl₂

selenium oxychloride

seocl2

567

NF₃^-

Nitrogen trifluoride anion

nf3-

568

NF₃⁺

Nitrogen trifluoride cation

nf3+

569

PF₃

Phosphorus trifluoride

pf3

570

AsF₃

Arsenic trifluoride

asf3

571

PCl₃

Phosphorus trichloride

pcl3

572

SbF₃

Antimony Trifluoride

sbf3

573

SbCl₃

Antimony Trichloride

sbcl3

574

AsBr₃

Arsenic tribromide

asbr3

575

NI₃

Nitrogen triiodide

ni3

576

PI₃

Phosphorus triiodide

pi3

577

ClSSCl

Disulfur dichloride

s2cl2

578

BrF₃

Bromine trifluoride

brf3

579

IF₃

iodone trifluoride

if3

580

CHF₂Cl

difluorochloromethane

chf2cl

581

CHFCl₂

fluorodichloromethane

chfcl2

582

CHCl₃

Chloroform

chcl3

583

SiHCl₃

Trichlorosilane

sihcl3

584

CHF₂I

difluoroiodomethane

chf2i

585

CHFClI

fluorochloroiodomethane

chfcli

586

CHCl₂I

dichloroiodomethane

chcl2i

587

CHClBr₂

Methane, dibromochloro-

chclbr2

588

CHBr₃

bromoform

chbr3

589

CHI₃

Iodoform

chi3

590

C₂H₂F₂

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

c2h2f2e

591

C₂H₂F₂

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

c2h2f2z

592

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

593

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

594

CHClCHCl

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

chclchcle

595

CHClCHCl

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

chclchclz

596

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

597

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

598

CH₃COF

Acetyl fluoride

ch3cof

599

CH₂ClCHO

chloroacetaldehyde

ch2clcho

600

CH₃COCl

Acetyl Chloride

ch3cocl

601

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

602

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

603

CH₂CFCH₃

2-fluoropropene

2fpro

604

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

605

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

606

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

607

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

608

CH₃CH₂CH₂Br

n-propyl bromide

prbr

609

CH₃CHBrCH₃

i-propyl bromide

iprbr

610

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

611

C₅H₅^-

cylopentadienyl anion

c5h5-

612

C₅H₆

1,3-Cyclopentadiene

c542927

613

C₅H₆

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

c78808

614

C₅H₆

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

c2004695

615

C₅H₆

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

c1574409

616

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

617

C₅H₆

Cyclopropylacetylene

c6746947

618

C₅H₇

1,3-pentadienyl radical

pdyl

619

C₅H₇

cyclopentenyl radical

cpyl

620

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

621

C₅H₈

1,2-Pentadiene

c591957

622

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

623

C₅H₈

1,3-Pentadiene, (E)-

c2004708

624

C₅H₈

1,4-Pentadiene

c591935

625

C₅H₈

1-pentyne

a1pentyne

626

C₅H₈

2,3-Pentadiene

c591968

627

C₅H₈

Cyclobutane, methylene-

c1120565

628

C₅H₈

Cyclopentene

c142290

629

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

630

C₅H₁₀

1-Butene, 2-methyl-

c563462

631

C₅H₁₀

2-Butene, 2-methyl-

c513359

632

C₅H₁₀

2-Pentene, (E)-

c646048

633

C₅H₁₀

2-Pentene, (Z)-

c627203

634

C₅H₁₀

Cyclopentane

c287923

635

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

636

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

637

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

638

C₅H₁₂

Butane, 2-methyl-

buta2

639

C₅H₁₂

Pentane

pentane

640

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

641

Si(CH₃)₄

tetramethylsilane

tms

642

N₂O₃

Dinitrogen trioxide

n2o3

643

C₃H₂N₂

Malononitrile

c3h2n2

644

C₂H₃N₃

1H-1,2,4-Triazole

c288880

645

C₃H₄N₂

1H-Pyrazole

1hpyraz

646

C₄H₅N

(E)-2-Butenenitrile

c627269

647

C₄H₅N

(Z)-2-Butenenitrile

c1190767

648

C₄H₅N

2H-pyrrole

pyrrole2

649

C₄H₅N

3H-pyrrole

pyrrole3

650

C₄H₅N

Cyclopropanecarbonitrile

c5500210

651

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

652

C₃H₆N₂

3-Aminopropionitrile

c151188

653

C₅H₈

Bicyclo[2.1.0]pentane

c185944

654

C₅H₈

Spiropentane

c157404

655

C₄H₉N

Cyclobutylamine

cbam

656

C₄H₉N

Pyrrolidine

pyrrolidine

657

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

658

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

659

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

660

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

661

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

662

C₃O₂⁺

Carbon suboxide cation

c3o2+

663

CaCO₃

Calcium Carbonate

caco3

664

PO₄^---

phosphate

po4---

665

SO₄^--

sulfate

so4--

666

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

667

CHOCOOH

oxo acetic acid

oaa

668

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

669

CH₃NO₃

Methyl nitrate

ch3no3

670

C₄H₄O

Furan

furan

671

C₄H₄O⁺

Furan cation

furan+

672

C₄H₄S

Thiophene

furans

673

C₃H₄O₂

β–Propiolactone

beta

674

C₃H₄O₂

2-Propenoic acid

propenoic2

675

C₃H₄O₂

propanedial

676

C₃H₄O₂

propenalol

677

C₂H₄O₃

trioxolane124

triox

678

HOCH₂COOH

Hydroxyacetic acid

hac

679

CH₂CHCONH₂

Acrylamide

c79061

680

CH₅N₃S

Hydrazinecarbothioamide

c79196

681

H₂NCH₂COOH

Glycine

glycine

682

C₄H₆O

cis-2-butenal

butenal2c

683

C₄H₆O

Cyclobutanone

cbutone

684

C₄H₆O

Furan, 2,3-dihydro-

furan23h

685

C₄H₆O

Furan, 2,5-dihydro-

furan25h

686

CH₂CHOCHCH₂

Vinyl ether

vinylether

687

CHOCHCHCH₃

2-Butenal

butenal2

688

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

689

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

690

C₂H₆N₂O

Urea, methyl-

c598505

691

C₃H₆O₂

1,3-Dioxolane

dioxolane

692

CH₃COOCH₃

methyl acetate

aame

693

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

694

C₃H₇NO

dimethylformamide

dmf

695

C₃H₇NO

Propanamide

propanam

696

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

697

C₄H₈O

Cyclobutanol

c2919235

698

C₄H₈O

Furan, tetrahydro-

thf

699

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

700

CH₃COCH₂CH₃

2-Butanone

buta2one

701

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

702

CHOCH₂CH₂CH₃

Butanal

butanal

703

C₃H₈O₂

1,3-Propanediol

c504632

704

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

705

C₃H₈O₂

Methane, dimethoxy-

c109875

706

C₃H₈O₂

Propylene glycol

c57556

707

C₃H₈S₂

1,3-Propanedithiol

c109808

708

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

709

C₄H₁₀O

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

butanol2

710

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

711

C₄H₁₀O

Ethoxy ethane

etoet

712

C₄H₁₀O

Propane, 2-methoxy-

c598538

713

C₄H₁₀O⁺

1-Butanol cation

butanol1+

714

C₂H₅SC₂H₅

Diethyl sulfide

etset

715

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

716

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

717

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

718

FNO₃

Fluorine nitrate

fno3

719

TiCl₄

Titanium tetrachloride

ticl4

720

ClO₄^-

perchlorate anion

clo4-

721

BF₄^-

tetrafluoroboron anion

bf4-

722

ClFO₃

Perchloryl fluoride

clfo3

723

SO₂Cl₂

Sulfuryl chloride

so2cl2

724

F₃NO

Nitrogen trifluoride oxide

f3no

725

F₃PO

Phosphoryl fluoride

pf3o

726

Cl₃PO

Phosphoryl chloride

pcl3o

727

CF₄

Carbon tetrafluoride

cf4

728

SiF₄

Silicon tetrafluoride

sif4

729

CFCl₃

Trichloromonofluoromethane

cfcl3

730

GeF₄

Germanium tetrafluoride

gef4

731

CCl₄

Carbon tetrachloride

ccl4

732

CCl₄⁺

Carbon tetrachloride cation

ccl4+

733

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

734

SiCl₄

Silane, tetrachloro-

sicl4

735

CF₃I

trifluoroiodomethane

cf3i

736

CBrCl₃

Methane, bromotrichloro-

cbrcl3

737

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

738

GeCl₄

Germanium Tetrachloride

gecl4

739

CCl₃I

trichloroiodomethane

ccl3i

740

CFClBrI

fluorochlorobromoiodomethane

cfclbri

741

CF₂I₂

difluorodiiodomethane

cf2i2

742

CCl₂I₂

dichlorodiiodomethane

ccl2i2

743

CBr₃I

tribromoiododmethane

cbr3i

744

CI₄

tetraiodomethane

ci4

745

SiI₄

silicon tetraiodide

sii4

746

C₂HF₃

Trifluoroethylene

c2hf3

747

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

748

CHClCCl₂

Trichloroethylene

chclccl2

749

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

750

HSO₃F

Fluorosulfonic acid

hso3f

751

CHClCCHCl

1,3-dichloroallene

chclcchcl

752

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

753

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

754

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

755

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

756

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

757

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

758

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

759

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

760

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

761

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

762

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

763

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

764

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

765

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

766

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

767

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

768

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

769

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

770

CH₃CClCHCH₃

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

bute2cl2e

771

CH₃CClCHCH₃

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

bute2cl2z

772

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

773

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

774

C₄H₉F

1-fluorobutane

butaf1

775

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

776

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

777

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

778

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

779

XeF₄

Xenon tetrafluoride

xef4

780

C₆H₄

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

c6h4e

781

C₆H₄

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

c6h4z

782

C₆H₄

Benzyne

benzyne

783

C₆H₅

phenyl

784

C₆H₆

2,4-Hexadiyne

hexadiyne

785

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

786

C₆H₆

Benzene

benzene

787

C₆H₆⁺

Benzene cation

c6h6+

788

C₆H₈

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

c821078

789

C₆H₈

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

hexatri135

790

C₆H₈

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

hetr234c

791

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

792

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

793

C₆H₈

3-Methylenecyclopentene

c930267

794

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

795

C₆H₈

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

c30830207

796

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

797

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

798

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

799

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

800

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

801

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

802

C₆H₁₀

1-Hexyne

hexyne1

803

C₆H₁₀

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

hexdi24ee

804

C₆H₁₀

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

hexdi24ez

805

C₆H₁₀

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

hexdi24zz

806

C₆H₁₀

2-Hexyne

c764352

807

C₆H₁₀

cyclohexene

808

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

809

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

810

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

811

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

812

C₆H₁₂

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

dmcb12t

813

C₆H₁₂

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

dmcb13t

814

C₆H₁₂

(E)-2-Hexene

e2hexene

815

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

816

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

817

C₆H₁₂

(Z)-hex-2-ene

z2hexene

818

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

819

C₆H₁₂

3-methylenepentane

c760214

820

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

821

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

822

C₆H₁₂

Cyclohexane

cyclohexane

823

C₆H₁₂

Cyclopentane, methyl-

c96377

824

C₆H₁₂

Ethylcyclobutane

c4806615

825

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

826

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

827

C₆H₁₄

Hexane

hexane

828

C₆H₁₄

Pentane, 2-methyl-

penta2

829

C₆H₁₄

Pentane, 3-methyl-

penta3

830

C₄N₂

2-Butynedinitrile

c4n2

831

C₂H₂N₄

sym-tetrazine

ttz

832

C₃H₃N₃

1,3,5-Triazine

triazine135

833

CH₃N₅

5-Aminotetrazole

c4418615

834

C₄H₄N₂

1,3-Diazine

diazine13

835

C₄H₄N₂

Pyrazine

pyrazine

836

C₄H₄N₂

Pyridazine

pyridazine

837

C₄H₄N₂

Succinonitrile

c110612

838

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

839

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

840

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

841

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

842

C₅H₅N

E-2,4-pentadienenitrile

bdcn

843

C₅H₅N

Pyridine

pyridine

844

B₃N₃H₆

borazine

845

C₆H₆

Fulvene

fulvene

846

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

847

C₅H₇N

(E)-2-Pentenenitrile

c26294984

848

C₅H₇N

(E)-3-Pentenenitrile

c16529661

849

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

850

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

851

C₅H₇N

Cyclobutanecarbonitrile

c4426113

852

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

853

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

854

C₅H₉N

Pentanenitrile

c110598

855

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

856

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

857

C₅H₁₁N

Cyclopentanamine

cypentam

858

C₅H₁₁N

Piperidine

piper

859

C₄H₁₂N₂

1,2-Butanediamine

c4426486

860

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

861

Li₂CO₃

Lithium Carbonate

li2co3

862

C₂O₄^--

oxalate anion

c2o4

863

C₂H₃NO₃

Oxamic acid

oxamic

864

C₄H₄O₂

2(5H)-Furanone

furanone

865

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

866

C₂H₄N₂O₂

Oxalamide

oxalamide

867

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

868

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

869

C₂H₄O₄

Formic acid dimer

fadimer

870

C₄H₅NO

3-Methylisoxazole

isox3m

871

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

872

C₄H₅NS

4-Methylthiazole

c693958

873

C₅H₆O

2-methylfuran

furan2m

874

C₅H₆S

Thiophene, 2-methyl-

c554143

875

C₅H₆S

Thiophene, 3-methyl-

c616444

876

C₄H₆O₂

2,3-Butanedione

c431038

877

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

878

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

879

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

880

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

881

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

882

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

883

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

884

C₄H₆OS

Vinyl sulfoxide

c1115157

885

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

886

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

887

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

888

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

889

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

890

C₄H₇NO

2-Pyrrolidinone

c616455

891

C₄H₇NO

Ethoxyacetonitrile

etoaccn

892

C₄H₇NO

Methacrylamide

c79390

893

C₄H₇NO

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

c1120645

894

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

895

C₃H₇ONO

Propyl nitrite

prono

896

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

897

CH₃CH(NH₂)COOH

Alanine

alanine

898

CH₃NHCH₂COOH

Sarcosine

sarcosine

899

NH₂CH₂CH₂COOH

β–alanine

betaalanine

900

NH₂COOC₂H₅

Urethane

urethane

901

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

902

C₅H₈O

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

c1487156

903

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

904

NH₂CONHC₂H₅

Urea, ethyl-

c625525

905

C₄H₈O₂

1,3-Dioxane

dioxan13

906

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

907

C₄H₈O₂

1,4-Dioxane

dioxan14

908

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

909

C₄H₈OS

s-Ethyl thioacetate

c625605

910

C₃H₈O₃

1,2,3-Propanetriol

glycerin

911

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

912

C₄H₉NO

Butanamide

c541355

913

C₄H₉NO

Propanamide, 2-methyl-

c563837

914

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

915

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

916

C₅H₁₀O

2-Pentanone

mpk

917

C₅H₁₀O

Cyclopentanol

c96413

918

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

919

C₅H₁₀O

Pentanal

pal

920

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

921

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

922

C₅H₁₀S

Cyclopentanethiol

c1679078

923

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

924

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

925

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

926

C₄H₁₀O₂

1,3-Butanediol

budiol13

927

C₄H₁₀O₂

1,4-Butanediol

budiol14

928

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

929

C₄H₁₀OS

Diethyl sulfoxide

c70291

930

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

931

C₄H₁₁NO

Diethylhydroxylamine

c3710847

932

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

933

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

934

C₅H₁₂O

1-Pentanol

pentanol1

935

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

936

C₅H₁₂O

2-Pentanol

peol2

937

C₅H₁₂O

3-Pentanol

pentan3ol

938

C₅H₁₂O

Butane, 1-methoxy-

meobu

939

C₅H₁₂O

Propane, 1-ethoxy-

proet

940

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

941

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

942

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

943

C₅H₁₂S

1-Pentanethiol

c110667

944

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

945

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

946

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

947

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

948

C₅H₁₂S

Ethyl propyl sulfide

c4110503

949

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

950

C₅H₁₂S

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

c6163640

951

CF₃CN

Acetonitrile, trifluoro-

cf3cn

952

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

953

B₂F₄

Diboron tetrafluoride

b2f4

954

C₂F₄

Tetrafluoroethylene

c2f4

955

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

956

C₂FCl₃

fluorotrichloroethene

c2fcl3

957

C₂Cl₄

Tetrachloroethylene

c2cl4

958

PF₅

Phosphorus pentafluoride

pf5

959

AsF₅

Arsenic pentafluoride

asf5

960

PCl₅

Phosphorus pentachloride

pcl5

961

SbCl₅

Antimony pentachloride

sbcl5

962

BrF₅

bromine pentafluoride

brf5

963

ClF₅

chlorinepentafluoride

clf5

964

IF₅

pentafluoroiodine

if5

965

CF₃CHO

trifluoroacetaldehyde

cf3cho

966

CCl₃CHO

trichloroacetaldehyde

ccl3cho

967

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

968

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

969

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

970

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

971

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

972

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

973

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

974

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

975

C₄H₈Cl₂

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

c2211678

976

C₄H₈Cl₂

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

c4028562

977

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

978

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

979

C₆H₅CH₂

benzyl radical

benzyl

980

C₆H₅CH₃

toluene

981

C₇H₈

cycloheptatriene

cht

982

C₇H₈

Norbornadiene

norbor

983

C₇H₈

Quadricyclane

qucy

984

C₇H₁₂

Norbornane

nor

985

C₇H₁₆

2-methylhexane

2mhex

986

C₇H₁₆

3-methylhexane

hex3m

987

C₇H₁₆

heptane

988

C₆H₇N

2-Methylpyridine

989

C₆H₅NH₂

aniline

990

C₆H₁₃N

2-Methylpiperidine

pip2m

991

C₆H₁₃N

cyclohexanamine

cham

992

C₆H₁₅N

triethylamine

tea

993

N₂O₅

Dinitrogen pentoxide

n2o5

994

C₄H₂O₃

Maleic Anhydride

malan

995

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

996

C₅H₄O₂

furfural

997

C₆H₅O

phenoxy radical

phenoxy

998

C₅H₅NO

2(1H)-Pyridinone

c72762006

999

C₅H₅NO

2(3H)-Pyridinone

c9000048

1000

C₅H₅NO

2(5H)-Pyridinone

c9000037

1001

C₅H₅NO

2-Pyridinol

c109104

1002

C₅H₅NO

3(2H)-Pyridinone

c9000004

1003

C₅H₅NO

3(4H)-Pyridinone

c9000026

1004

C₅H₅NO

3(6H)-Pyridinone

c9000015

1005

C₅H₅NO

3-Pyridinol

c109002

1006

C₅H₅NO

4(1H)-Pryidinone

c9000060

1007

C₅H₅NO

4(3H)-Pryidinone

c9000059

1008

C₅H₅NO

4-Pyridinol

c626642

1009

C₆H₅OH

phenol

1010

C₆H₆O

2,4-Cyclohexadienone

c24599573

1011

C₆H₅SH

Benzenethiol

phsh

1012

HO₂CCHNH₂CH₂OH

Serine

serine

1013

C₄H₈O₂S

Sulfolane

sulfolane

1014

CH(C₂H₃)₃

trivinyl methane

tvm

1015

C₆H₁₀O

cyclohexanone

chexo

1016

C₆H₁₂O

hexanal

c6h12o

1017

C₃H₇OC₃H₇

di-n-propyl ether

propr

1018

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1019

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1020

CF₃CHCl₂

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

cf3chcl2

1021

CHCl₂CClF₂

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

chcl2cclf2

1022

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1023

C₆H₅F

Fluorobenzene

bzf

1024

C₆H₅Cl

chlorobenzene

bzcl

1025

C₆H₅Br

bromobenzene

bzbr

1026

C₆H₅CCH

phenylacetylene

phac

1027

C₈H₆

benzocyclobutadiene

bcbd

1028

C₈H₆

Pentalene

pentalene

1029

C₆H₅CHCH₂

Styrene

styrene

1030

C₈H₈

cubane

1031

C₈H₈

cyclooctatetraene

cot

1032

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1033

CH₃C₆H₄CH₃

meta-xylene

mxylene

1034

CH₃C₆H₄CH₃

paraxylene

pxylene

1035

C₈H₁₆

cyclooctane

cyclooct

1036

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1037

C₈H₁₈

Octane

c8h18

1038

C₆H₅CN

phenyl cyanide

phcn

1039

C₆H₁₂N₂

Triethylenediamine

ted

1040

C₄O₄^--

squarate dianion

c4o4--

1041

S₈

Octasulfur

1042

C₆H₄O₂

parabenzoquinone

pbq

1043

C₄H₄N₂O₂

Uracil

uracil

1044

C₆H₅OCH₃

Anisole

anisole

1045

C₅H₉NO₂

Proline

proline

1046

C₆H₁₂O₂

Methyl pivalate

c598981

1047

C₆H₁₂O₂

Hexanoic acid

hexa

1048

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1049

CF₂ClCF₂Cl

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

cf2clcf2cl

1050

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1051

CF₂ClCFCl₂

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

cf2clcfcl2

1052

CF₃CCl₃

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

cf3ccl3

1053

C₂F₆

hexafluoroethane

c2f6

1054

IF₇

Iodine heptafluoride

if7

1055

C₆H₄F₂

metadifluorobenzene

mdfb

1056

C₆H₄F₂

orthodifluorobenzene

odfb

1057

C₆H₄F₂

1,4-difluorobenzene

pdfb

1058

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1059

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1060

C₉H₈

Indene

indene

1061

C₉H₁₂

n-propyl benzene

prbz

1062

C₅H₄N₄

purine

1063

C₈H₇N

Indole

indole

1064

C₃H₃N₃O₃

cyanuric acid

cyanuric

1065

C₆H₅NO₂

Nitrobenzene

c6h5no2

1066

C₆H₅COOH

benzoic acid

benzo

1067

CH₃COC₆H₅

acetophenone

acph

1068

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1069

C₁₀H₁₆

adamantane

1070

C₆N₄

Tetracyanoethylene

tcne

1071

C₁₀H₂₂

Decane

decane

1072

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1073

C₃F₈

perfluoropropane

c3f8

1074

Fe(C₅H₅)₂

ferrocene

fecp2

1075

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1076

C₁₂H₈

Acenaphthylene

acenaph

1077

C₁₂H₁₀

biphenyl

1078

C₁₂H₁₀

Heptalene

heptalene

1079

C₆H₁₂O₆

Inositol

inositol

1080

C₆F₆

hexafluorobenzene

c6f6

1081

C₁₃H₁₀

Fluorene

fluorene

1082

C₁₄H₁₀

Anthracene

anth

1083

C₁₄H₁₀

Phenanthrene

phenanthrene

1084

C₁₂H₁₀N₂

azobenzene

1085

C₆H₅COC₆H₅

benzophenone

1086

C₁₆H₁₀

Pyrene

pyrene

1087

C₁₈H₁₂

Tetracene

tetracene

1088

C₁₉H₁₆

Triphenylmethane

tpm

1089

C₂₄H₁₂

Coronene

coronene

1090

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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