CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYPultrafine /aug-cc-pVDZ

Jump to calculations not yet done

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

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

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

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

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

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

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

100

CH₃D

methane-d

¹A₁

C_3v

101

CH₄

Methane

¹A₁

T_d

102

CH₄^-

Methane anion

²A₁

T_d

103

CHD₃

methane-d3

¹A₁

C_3v

104

SiH₂D₂

silane-d2

105

SiH₄

Silane

¹A₁

T_d

106

GeH₄

Germane

¹A₁

T_d

107

SiH₅⁺

Silane, protonated

108

Nitrogen atom

⁴S

K_h

109

Nitrogen atom

²D

K_h

110

N⁺

Nitrogen atom cation

³P

K_h

111

Phosphorus atom

⁴S

K_h

112

Vanadium atom

⁴F

K_h

113

V⁺

Vanadium atom cation

⁵D

K_h

114

Arsenic atomic

⁴S

K_h

115

As^-

Arsenic anion

³P

K_h

116

As⁺

Arsenic cation

³P

K_h

117

phosphorus monohydride

³Σ^-

C_∞v

118

AsH

Arsenic monohydride

³Σ

C_∞v

119

AsH

Arsenic monohydride

¹Σ

C_∞v

120

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

121

NH₂

Amino radical

²B₁

C_2v

122

NH₂⁺

Amino cation

³B₁

C_2v

123

NH₂⁺

Amino cation

¹A₁

C_2v

124

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

125

NH₃

Ammonia

¹A₁

C_3v

126

NH₃^-

Ammonia anion

²A₁

C_3v

127

NH₃⁺

ammonia cation

²A₂^"

D_3h

128

PH₃

Phosphine

¹A₁

C_3v

129

PH₃⁺

Phosphine cation

²A₁

C_3v

130

AsH₃

Arsine

¹A₁

C_3v

131

AsH₃⁺

Arsine cation

²A₁

C_3v

132

AsH₄⁺

Arsonium

133

NH₄

Ammonium radical

134

NH₄⁺

ammonium cation

¹A₁

T_d

135

PH₄

Phosphoranyl radical

136

PH₄⁺

phosphonium cation

137

Oxygen atom

³S

K_h

138

O⁺

Oxygen atom cation

⁴S

K_h

139

Sulfur atom

³P

K_h

140

Sulfur atom

141

S^-

Sulfur atom anion

²P

K_h

142

S⁺

Sulfur atom cation

⁴S

K_h

143

Selenium atom

³P

K_h

144

Se^-

Selenium atom anion

²P

K_h

145

Se⁺

Selenium atom cation

⁴S

K_h

146

Hydroxyl radical

²Π

C_∞v

147

OH^-

hydroxide anion

¹Σ

C_∞v

148

OH⁺

hydoxyl cation

³Σ

C_∞v

149

Mercapto radical

²Π

C_∞v

150

HS^-

mercapto anion

¹Σ

C_∞v

151

HS⁺

sulfur monohydride cation

³Σ

C_∞v

152

CrH

Chromium hydride

⁶Σ

C_∞v

153

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

154

HSe

Selenium monohydride

²Π

C_∞v

155

HSe^-

selenium monohydride anion

¹Σ

C_∞v

156

HSe⁺

selenium monohydride cation

³Σ

C_∞v

157

H₂O

Water

¹A₁

C_2v

158

H₂O^-

water anion

²A₁

C_2v

159

H₂O^-

water anion

²A^'

C_s

160

H₂O⁺

water cation

²B₁

C_2v

161

HDO

Water-d1

¹A₁

C_2v

162

H₂S

Hydrogen sulfide

¹A₁

C_2v

163

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

164

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

165

H₂Se

Hydrogen selenide

¹A₁

C_2v

166

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

167

H₃O⁺

hydronium cation

¹A₁

C_3v

168

H₃S⁺

Sulfonium cation

¹A₁

C_3v

169

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

170

Fluorine atom

²P

K_h

171

F^-

Fluorine atom anion

¹S

K_h

172

F⁺

Fluorine atom cation

³S

K_h

173

F⁺

Fluorine atom cation

¹D

K_h

174

Chlorine atom

²P

K_h

175

Cl^-

Chlorine atom anion

¹S

K_h

176

Cl⁺

Chlorine atom cation

³P

K_h

177

Cl⁺

Chlorine atom cation

¹D

K_h

178

Bromine atom

²P

K_h

179

Br^-

Bromine atom anion

¹S

K_h

180

Br⁺

Bromine atom cation

³P

K_h

181

Hydrogen fluoride

¹Σ

C_∞v

182

HF^-

hydrogen fluoride anion

²Σ

C_∞v

183

HF⁺

hydrogen fluoride cation

²Π

C_∞v

184

HCl

Hydrogen chloride

¹Σ

C_∞v

185

HCl^-

hydrogen chloride anion

²Σ

C_∞v

186

HCl⁺

hydrogen chloride cation

²Π

C_∞v

187

HBr

hydrogen bromide

¹Σ

C_∞v

188

HBr^-

hydrogen bromide anion

²Σ

C_∞v

189

HBr⁺

hydrogen bromide cation

²Π

C_∞v

190

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

191

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

192

Neon atom

¹S

K_h

193

Neon atom

194

Ne⁺

Neon atom cation

²P

K_h

195

Argon atom

¹S

K_h

196

Krypton atom

¹S

K_h

197

Kr⁺

Krypton cation

²P

K_h

198

HeLi⁺

Helium Lithium cation

199

NeH

neon hydrogen

²Σ

C_∞v

200

ArH⁺

Argon hydride cation

¹Σ

C_∞v

201

KrH⁺

Protonated Krypton

¹Σ

C_∞v

202

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

203

Li₂

Lithium diatomic

¹Σ_g

D_∞v

204

NaLi

lithium sodium

¹Σ

C_∞v

205

Na₂

Sodium diatomic

¹Σ_g

D_∞h

206

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

207

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

208

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

209

Be₂

Beryllium diatomic

³Π_g

D_∞h

210

BeMg

Beryllium Magnesium

¹Σ

C_∞v

211

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

212

LiB

Lithium boride

³Π

C_∞v

213

LiAl

Lithium Aluminum

214

NaAl

Sodium aluminum

¹Σ

C_∞v

215

BeB

Beryllium monoboride

²Π

C_∞v

216

B₂

Boron diatomic

³Σ_g

D_∞h

217

B₂

Boron diatomic

¹Σ_g

D_∞h

218

B₂

Boron diatomic

⁵Σ_u

D_∞h

219

B₂⁺

Boron diatomic cation

²Π

D_∞h

220

BAl

Boron Aluminum

³Σ

C_∞v

221

BGa

Boron Gallium

³Σ

C_∞v

222

AlGa

Aluminum Gallium

³Σ

C_∞v

223

AlGa

Aluminum Gallium

¹Σ

C_∞v

224

Ga₂

Gallium diatomic

³P_iu

225

HBBH

Diborane(2)

³Σ_G

D_∞h

226

LiBH₄

Lithium borohydride

¹A₁

C_3v

227

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

228

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

229

B₂H₆

Diborane

¹A_g

D_2h

230

B₂H₆⁺

Diborane cation

231

Al₂H₆

dialane

¹A_G

D_2h

232

Ga₂H₆

digallane

¹A_G

D_2h

233

LiC

Lithium Carbide

⁴Σ

C_∞v

234

BeC

Beryllium Carbide

³Σ^-

C_∞v

235

BeC

Beryllium Carbide

236

boron monocarbide

⁴Σ^-

C_∞v

237

AlC

Aluminum carbide

⁴Σ

C_∞v

238

BSi

Boron silicide

⁴Σ

C_∞v

239

BSi

Boron silicide

²Σ

C_∞v

240

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

241

C₂

Carbon diatomic

³Σ_g^-

242

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

243

SiC

silicon monocarbide

³Σ

C_∞v

244

SiC

silicon monocarbide

¹Σ

C_∞v

245

GeC

Germanium monocarbide

¹Σ

C_∞v

246

SiGe

Silicon Germanium

247

C₂H

Ethynyl radical

²Σ

C_∞v

248

C₂H^-

Ethynyl anion

¹Σ

C_∞v

249

C₂H₂

Acetylene

¹Σ_g

D_∞h

250

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

251

C₂H₂⁺

acetylene cation

252

CCH₂

vinylidene

³B₂

C_2v

253

H₂CC^-

vinylidene anion

254

HCCH^-

acetylene anion

255

HCCH^-

acetylene anion

256

Si₂H₂

disilyne

257

Si₂H₂

disilyne

258

Si₂H₂

disilyne

259

Si₂H₂

disilyne

260

CH₃Li

methyl lithium

¹A₁

C_3v

261

CH₂BH

methyleneborane

¹A₁

C_2v

262

C₂H₃

vinyl

²A^'

C_s

263

C₂H₃^-

vinyl anion

¹A^'

C_s

264

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

265

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

266

C₂H₄

Ethylene

¹A_g

D_2h

267

C₂H₄^-

Ethylene anion

²A_g

C_2h

268

C₂H₄⁺

Ethylene cation

²B₃

D₂

269

Si₂H₄

Disilene

270

Si₂H₄

Disilene

271

Si₂H₄

Disilene

272

CH₃BH₂

methylborane

¹A^'

C_s

273

C₂H₅

Ethyl radical

²A^'

C_s

274

C₂H₅^-

Ethyl anion

¹A^'

C_s

275

C₂H₆

Ethane

¹A_1g

D_3d

276

C₂H₆

Ethane

¹A₁^'

D_3h

277

Si₂H₆

disilane

¹E_u

D_3d

278

LiN

Lithium Nitride

³Σ

C_∞v

279

LiP

Lithium monophosphide

280

LiP

Lithium monophosphide

281

BeN

Beryllium mononitride

⁴Σ

C_∞v

282

BeN

Beryllium mononitride

²Π

C_∞v

283

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

284

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

285

MgN

Magnesium Nitride

286

MgN

Magnesium Nitride

287

Boron monophosphide

³Π

C_∞v

288

Boron monophosphide

¹Σ

C_∞v

289

AlP

Aluminum monophosphide

³Σ

C_∞v

290

AlP

Aluminum monophosphide

³Π

C_∞v

291

AlP

Aluminum monophosphide

¹Σ

C_∞v

292

GaN

Gallium mononitride

³Π

C_∞v

293

GaN

Gallium mononitride

¹Σ

C_∞v

294

GaP

Gallium monophosphide

³Σ

C_∞v

295

GaP

Gallium monophosphide

¹Σ

C_∞v

296

GaAs

Gallium arsenide

³Π

297

GaAs

Gallium arsenide

¹Σ

298

boron nitride

³Π

C_∞v

299

boron nitride

¹Σ

C_∞v

300

Cyano radical

²Σ

C_∞v

301

CN^-

cyanide anion

¹Σ

C_∞v

302

SiP

Silicon monophosphide

²Π

C_∞v

303

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

304

N₂

Nitrogen diatomic

305

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

306

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

307

Phosphorus mononitride

¹Σ

C_∞v

308

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

309

AsN

Arsenic mononitride

¹Σ

C_∞v

310

AsP

Arsenic monophosphide

¹Σ

C_∞v

311

HCN

Hydrogen cyanide

¹Σ

C_∞v

312

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

313

HNC⁺

hydrogen isocyanide cation

314

HCP⁺

Phosphaethyne cation

315

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

316

LiNH₂

lithium amide

317

HBNH

Boranimine

¹Σ

C_∞v

318

CNH₂

Aminomethylidyne radical

²B₂

C_2v

319

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

320

HCNH

methyleneazane

²A^'

CS cis

321

HCNH

methyleneazane

²A^'

CS trans

322

H₂NN

Isodiazene

323

N₂H₂

(E)-diazene

¹A_g

C_2h

324

N₂H₂

(Z)-Diazene

¹A₁

C_2v

325

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

326

CH₂NH

Methanimine

¹A^'

C_s

327

CH₂NH⁺

Methanimine cation

328

CHNH₂

aminomethylene

329

CHNH₂⁺

Aminocarbene cation

330

CH₂PH

Phosphaethene

¹A^'

C_s

331

BH₂NH₂

Boranamine

332

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

333

N₂H₄

Hydrazine

¹A

C₂

334

N₂H₄⁺

hydrazine cation

²A_G

C_2h

335

CH₃NH₂

methyl amine

¹A^'

C_s

336

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

337

SiH₃NH₂

Silane, amino

338

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

339

BH₃PH₃

borane phosphine

340

BH₃NH₃

borane ammonia

¹A₁

C_3v

341

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

342

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

343

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

344

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

345

N₂H₇⁺

ammonia ammonium dimer

346

LiO

lithium oxide

²Σ

C_∞v

347

LiS

Lithium monosulfide

²Π

C_∞v

348

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

349

NaO

sodium monoxide

²Σ

C_∞v

350

NaS

Sodium sulfide

²Π

C_∞v

351

LiSe

Lithium monoselenide

352

BeO

beryllium oxide

¹Σ

C_∞v

353

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

354

boron monoxide

²Σ

C_∞v

355

ScO

Scandium monoxide

²Σ

C_∞v

356

GaO

Gallium monoxide

²Σ

C_∞v

357

GaS

Gallium monosulfide

358

Carbon monoxide

¹Σ

C_∞v

359

CO^-

carbon monoxide anion

²Π

C_∞v

360

CO⁺

carbon monoxide cation

²Σ

C_∞v

361

SiO

Silicon monoxide

¹Σ

C_∞v

362

SiS

silicon monosulfide

¹Σ

C_∞v

363

TiO

Titanium monoxide

³Δ

C_∞v

364

CSe

Carbon monoselenide

¹Σ

C_∞v

365

GeO

Germanium monoxide

¹Σ

C_∞v

366

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

367

GeS

Germanium monosulfide

¹Σ

C_∞v

368

SiSe

Silicon Monoselenide

369

SiSe⁺

Silicon Monoselenide cation

370

GeSe

Germanium monoselenide

371

Nitric oxide

²Π

C_∞v

372

NO^-

nitric oxide anion

³Σ

C_∞v

373

NO⁺

nitric oxide cation

¹Σ

C_∞v

374

Mononitrogen monosulfide

²Π

C_∞v

375

NS^-

nitrogen sulfide anion

³Σ

C_∞v

376

Phosphorus monoxide

²Π

C_∞v

377

phosphorus sulfide

²Σ

C_∞v

378

Vanadium monoxide

⁴Σ^-

379

NSe

Nitrogen monoselenide

²Π

C_∞v

380

AsS

Arsenic monosulfide

²Π

C_∞v

381

PSe

Phosphorus monoselenide

²Π

C_∞v

382

AsSe

Arsenic monoselenide

²Π

C_∞v

383

O₂

Oxygen diatomic

³Σ_g

D_∞h

384

O₂

Oxygen diatomic

¹Δ_g

D_∞h

385

O₂^-

oxygen diatomic anion

²Π

D_∞h

386

O₂^--

dioxygen dianion

387

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

388

Sulfur monoxide

³Σ

C_∞v

389

Sulfur monoxide

¹Σ

C_∞v

390

SO⁺

sulfur monoxide cation

²Π

C_∞v

391

S₂

Sulfur diatomic

³Σ_g

D_∞h

392

SeO

Selenium monoxide

³Σ

C_∞v

393

Se₂

Selenium diatomic

³Σ_g

D_∞h

394

LiOH

lithium hydroxide

¹Σ

C_∞v

395

BeOH

beryllium monohydroxide

²A^'

C_s

396

BeOH

beryllium monohydroxide

²Σ

C_∞v

397

HBO

Boron hydride oxide

¹Σ

C_∞v

398

HBS

hydrogen boron sulfide

¹Σ

C_∞v

399

COH

Hydroxymethylidyne

400

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

401

HCO

Formyl radical

²A^'

C_s

402

HCO^-

formyl anion

¹A^'

C_s

403

HCO⁺

Formyl cation

¹Σ

C_∞v

404

HNO

Nitrosyl hydride

¹A^'

C_s

405

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

406

NOH

Hydroxyimidogen

³A^"

C_s

407

NOH⁺

O-protonated nitric oxide

²A^'

C_s

408

HO₂

Hydroperoxy radical

²A^"

C_s

409

HO₂⁺

Hydroperoxy cation

³A^"

C_s

410

HSO⁺

Sulfur Monoxide, S-protonated

411

SOH

Sulfur Hydroxide

412

SOH⁺

Sulfur Monoxide, protonated

413

HS₂

Thiosulfeno radical

²A^"

C_s

414

H₂CO

Formaldehyde

¹A₁

C_2v

415

H₂CO^-

formaldehyde anion

²A^'

C_s

416

H₂CO^-

formaldehyde anion

417

H₂CO⁺

formaldehyde cation

²B₂

C_2v

418

HOCH

hydroxycarbene

¹A^'

CS trans

419

HOCH

hydroxycarbene

¹A^'

CS cis

420

H₂CS

Thioformaldehyde

¹A₁

C_2v

421

H₂CS^-

thioformaldehyde anion

422

H₂CS^-

thioformaldehyde anion

423

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

424

H₂CSe

Selenoformaldehyde

425

H₂NO

nitroxide

²B₁

C_2v

426

H₂NO

nitroxide

²A^'

C_s

427

H₂O₂

Hydrogen peroxide

¹A

C₂

428

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

429

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

430

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

431

H₂OO

water oxide

432

HOSH

hydrogen thioperoxide

433

H₂S₂

Disulfane

¹A

C₂

434

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

435

H₂Se₂

hydrogen diselenide

436

CH₂OH

Hydroxymethyl radical

²A

C₁

437

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

438

CH₃O^-

methoxy anion

¹A₁

C_3v

439

CH₃O⁺

Methoxy cation

³A₁

C_3v

440

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

441

NH₂OH

hydroxylamine

¹A^'

C_s

442

NH₂OH⁺

Hydroxylamine cation

443

NH₃O

Ammonia Oxide

¹A₁

C_3v

444

H₂POH

Phosphinous acid

¹A₁^'

CS trans

445

H₂POH

Phosphinous acid

¹A₁^'

CS cis

446

H₃PO

Phosphine oxide

¹A₁

C_3v

447

NH₂SH

Thiohydroxylamine

448

NH₂SH

Thiohydroxylamine

449

NH₃S

sulfidoazane

450

CH₃OH

Methyl alcohol

¹A^'

C_s

451

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

452

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

453

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

454

CH₃OH⁺

Methyl alcohol cation

²A

C₁

455

CH₃SH

Methanethiol

¹A^'

C_s

456

CH₃SH⁺

Methanethiol cation

²A^"

C_s

457

SiH₃OH

silanol

458

NH₂OH₂⁺

protonated hydroxylamine

459

NH₃OH⁺

N-protonated hydroxylamine

460

H₂OH₂O

water dimer

¹A^'

C_s

461

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

462

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

463

LiF

lithium fluoride

¹Σ

C_∞v

464

LiCl

lithium chloride

¹Σ

C_∞v

465

NaF

sodium fluoride

¹Σ

C_∞v

466

NaF⁺

sodium fluoride cation

²Σ

C_∞v

467

NaCl

Sodium Chloride

¹Σ

C_∞v

468

LiBr

Lithium Bromide

¹Σ

C_∞v

469

LiF⁺

lithium fluoride cation

²Π

C_∞v

470

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

471

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

472

TiCl

Titanium Monochloride

⁴Σ

C_∞v

473

ZnF

Zinc monofluoride

²Σ

C_∞v

474

Boron monofluoride

¹Σ

C_∞v

475

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

476

AlCl

Aluminum monochloride

¹Σ

C_∞v

477

ScF

Scandium monofluoride

¹Σ

C_∞v

478

BBr

Boron monobromide

¹Σ

C_∞v

479

GaF

Gallium monofluoride

¹Σ

C_∞v

480

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

481

AlBr

Aluminum monobromide

482

GaCl

Gallium monochloride

¹Σ_G

C_∞v

483

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

484

GaBr

Gallium monobromide

485

Fluoromethylidyne

²Π

C_∞v

486

SiF

silicon monofluoride

²Π

C_∞v

487

SiF^-

silicon monofluoride anion

³Σ

C_∞v

488

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

489

SiCl

Clorosilylidyne

²Π

C_∞v

490

CBr

Carbon monobromide

²Π

C_∞v

491

GeF

Germanium monofluoride

²Π

C_∞v

492

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

493

GeCl

Germanium monochloride

²Π

C_∞v

494

GeCl⁺

Germanium monochloride cation

495

SiBr

Silicon monobromide

²Π

C_∞v

496

SiBr⁺

Silicon monobromide cation

497

NCl

nitrogen monochloride

³Σ

C_∞v

498

AsF

Arsenic monofluoride

³Σ

C_∞v

499

AsF

Arsenic monofluoride

¹Δ

C_∞v

500

NBr

nitrogen monobromide

³Σ^-

C_∞v

501

AsCl

Arsenic monochloride

³Σ

C_∞v

502

PBr

Phosphorus monobromide

503

Oxygen monofluoride

²Π

C_∞v

504

ClO

Monochlorine monoxide

²Π

C_∞v

505

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

506

Monosulfur monofluoride

²Π

C_∞v

507

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

508

SCl

sulfur monochloride

²Π

C_∞v

509

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

510

BrO

Bromine monoxide

²Π

C_∞v

511

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

512

BrO⁺

Bromine monoxide cation

513

SeF

Selenium monofluoride

²Π

C_∞v

514

SBr

Sulfur monobromide radical

515

SBr⁺

Sulfur monobromide cation

516

SeCl

Selenium monochloride

²Π

C_∞v

517

SeBr

Selenium monobromide

518

BrCl

Bromine monochloride

¹Σ

C_∞v

519

F₂

Fluorine diatomic

¹Σ_g

D_∞h

520

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

521

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

522

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

523

ClF⁺

clorine monofluoride cation

²Π

C_∞v

524

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

525

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

526

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

527

BrF

Bromine monofluoride

¹Σ

C_∞v

528

Br₂

Bromine diatomic

¹Σ_g

D_∞h

529

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

530

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

531

HCF

Fluoromethylene

¹A^'

C_s

532

HCF

Fluoromethylene

³A^"

C_s

533

HCCl

Chloromethylene

¹A^'

C_s

534

HCCl

Chloromethylene

³A^"

C_s

535

HSiF

fluorosilylene

536

HSiCl

Chlorosilylene

537

HSiBr

monobromosilylene

538

HOF

Hypofluorous acid

¹A^'

C_s

539

HOCl

hypochlorous acid

¹A^'

C_s

540

HOCl⁺

hypochlorous acid cation

541

HOBr

Hypobromous acid

¹A^'

C_s

542

HOBr⁺

Hypobromous acid cation

²A^"

C_s

543

F₂H⁺

Fluorine, protonated

¹A^'

C_s

544

ClFH⁺

Chlorine fluoride, F-protonated

545

FClH⁺

Chlorine fluoride, Cl-protonated

546

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

547

CH₂Br

bromomethyl radical

548

CH₂F

fluoromethyl radical

²A

C_s

549

CH₂F⁺

fluoromethyl cation

550

CH₂Cl⁺

chloromethyl cation

551

CH₂Cl

chloromethyl radical

²A^'

C_s

552

CH₂Cl

chloromethyl radical

²B₁

C_2v

553

NH₂Cl

chloramine

¹A^'

C_s

554

CH₃F⁺

methyl fluoride cation

555

CD₃F

methylfluoride-d3

¹A₁

C_3v

556

CH₃F

Methyl fluoride

¹A₁

C_3v

557

CD₃Cl

methyl chloride d3

¹A₁

C_3v

558

CH₃Cl

Methyl chloride

¹A₁

C_3v

559

CH₃Cl⁺

Methyl chloride cation

560

SiH₃F

monofluorosilane

¹A₁

C_3v

561

SiH₃Cl

chlorosilane

¹A₁

C₁

562

CH₃Br

methyl bromide

¹A₁

C_3v

563

GeH₃F

monofluorogermane

564

GeH₃Cl

monochlorogermane

565

SiH₃Br

bromosilane

¹A₁

C_3v

566

NH₃Cl⁺

protonated monochloroammonia

567

CH₃ClH⁺

methyl chloride, protonated

568

NH₄Cl

Ammonium chloride

569

LiNe⁺

Lithium Neon cation

570

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

571

Ar₂

Argon diatomic

¹S_g

D_∞h

572

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

573

Li₃

Lithium trimer

²B₂

C_2v

574

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

575

C₃

carbon trimer

¹Σ_g

D_∞h

576

C₃

carbon trimer

¹A₁

C_2v

577

SiC₂

Silicon dicarbide

578

C₃H₃

cyclopropenyl radical

²A^'

C_s

579

C₃H₄

cyclopropene

¹A₁

C_2v

580

CH₂CCH₂

allene

¹A₁

D_2d

581

CH₃CCH

propyne

¹A^'

C_3v

582

C₃H₅

Allyl radical

²A₂

C_2v

583

C₃H₅

Allyl radical

²A^"

C_s

584

CH₃CHCH

1-propenyl radical

²A^'

C_s

585

C₃H₆

Cyclopropane

¹A₁^'

D_3h

586

CH₂CHCH₃

Propene

¹A^'

C_s

587

C₃H₇

n-Propyl radical

²A^"

C₁

588

C₃H₇⁺

cyclopropane, protonated

589

CH₃CHCH₃

Isopropyl radical

²A

C₂

590

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

591

C₃H₈

Propane

¹A₁

C_2v

592

Si₃H₈

trisilane

593

LiCN

lithium cyanide

¹Σ

C*V LiCN

594

LiCN

lithium cyanide

¹A^'

C_s

595

LiCN

lithium cyanide

¹Σ

C*V LiNC

596

NaCN

Sodium Cyanide

¹Σ

C_∞v

597

NaCN

Sodium Cyanide

¹A

C_s

598

NaCN

Sodium Cyanide

¹Σ

C_∞v

599

ZnCN

Zinc monocyanide

²Σ

C_∞v

600

ZnNC

Zinc isocyanide

²Σ

C_∞v

601

AlCN

Aluminum monocyanide

602

AlNC

Aluminum isocyanide

603

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

604

CNN

Diazocarbene

605

NCN

Cyanoimidogen

³Σ_g

D_∞h

606

NCN

Cyanoimidogen

¹Σ_g

D_∞h

607

N₃

azide radical

²Π_g

D_∞h

608

N₃⁺

azide cation

³Σ_g

D_∞h

609

N₃⁺

azide cation

³Σ

C_∞v

610

HCCN

cyanomethylene

³A^"

C_s

611

HCCN

cyanomethylene

³Σ

C_∞v

612

HCCN

cyanomethylene

613

HN₃

hydrogen azide

¹A^'

C_s

614

HN₃⁺

Hydrazoic acid cation

615

HNCNH

diiminomethane

¹A

C₂

616

NH₂CN

cyanamide

¹A₁

C_2v

617

HNNNH⁺

1,2-Triazadienium

618

NH₂NN⁺

hydrazoic acid, protonated

619

CH₃CN

Acetonitrile

¹A₁

C_3v

620

CH₃CN^-

acetonitrile anion

²E

C_3v

621

CH₃CN^-

acetonitrile anion

²A^'

C_s

622

CHNCH₂

2H-Azirine

623

CHNHCH

1H-Azirine

624

H₂CCNH

Ethenimine

625

H₂CNCH

methyleneaminomethylene

626

HCCNH₂

Ethynamine

627

HCNCH₂⁺

2H-Azirine cation

628

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

629

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

630

NH₂CNH⁺

cyanamide, cn protonated

631

NH₃CN⁺

cyanamide, amine protonated

632

CH₂CHNH

vinylazine

²A^"

CS cis

633

CH₂CHNH

vinylazine

²A^"

CS trans

634

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

635

CH₃CHNH

ethanimine

¹A^'

CS NH down

636

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

637

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

638

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

639

CH₃CH₂NH₂

Ethylamine

640

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

641

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

642

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

643

Li₂O

dilithium oxide

¹Σ_g

D_∞h

644

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

645

Li₂S

dilithium sulfide

¹A₁

C_2v

646

Na₂O

disodium monoxide

¹Σ_g

Linear

647

Na₂O

disodium monoxide

¹A₁

C_2v

648

Na₂S

Sodium sulfide

649

Na₂S

Sodium sulfide

650

LiO₂

Lithium dioxide

651

NaO₂

Sodium superoxide

652

CCO

Dicarbon monoxide

³Σ

C_∞v

653

CCO

Dicarbon monoxide

¹Π

C_∞v

654

NCO

isocyanato radical

²Π

C_∞v

655

N₂O

Nitrous oxide

¹Σ

C_∞v

656

N₂O^-

Nitrous oxide anion

²A^'

C_s

657

NNS

Nitrogen sulfide

¹Σ

C_∞v

658

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

659

CO₂

Carbon dioxide

¹Σ_g

D_∞h

660

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

661

OCS

Carbonyl sulfide

¹Σ

C_∞v

662

CS₂

Carbon disulfide

¹Σ_g

D_∞h

663

CS₂^-

Carbon disulfide anion

²A₁

C_2v

664

TiO₂

Titanium dioxide

¹A₁

C_2v

665

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

666

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

667

OCSe

Carbonyl selenide

¹Σ

C_∞v

668

SCSe

Carbon sulfide selenide

669

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

670

CSe₂

Carbon diselenide

¹A₁

D_∞h

671

NO₂

Nitrogen dioxide

²A₁

C_2v

672

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

673

NSO

sulfinyl amidogen

674

SNO

Nitrogen oxide sulfide

675

AsO₂

Aresenic dioxide

²A₁

C_2v

676

O₃

Ozone

¹A₁

C_s

677

SO₂

Sulfur dioxide

¹A₁

C_2v

678

SSO

Disulfur monoxide

¹A^'

C_s

679

S₃

Sulfur trimer

¹A₁

C_2v

680

S₃

Sulfur trimer

681

S₃⁺

Sulfur trimer cation

²B₂

C_2v

682

SeO₂

Selenium dioxide

¹A₁

C_2v

683

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

684

HCCO

ketenyl radical

²Π

C_∞v

685

HCCO

ketenyl radical

²A^"

C_s

686

HCNO

fulminic acid

¹Σ

C_∞v

687

HCNO

fulminic acid

¹A^'

C_s

688

HNCS

Isothiocyanic acid

689

HSCN

thiocyanic acid

¹A^'

C_s

690

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

691

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

692

HCOO

formate neutral radical

²A^'

C_s

693

HOCO

Hydrocarboxyl radical

¹A^'

cis

694

HOCO

Hydrocarboxyl radical

¹A^'

trans

695

O₃H⁺

protonated ozone

¹A^'

C_s

696

O₃H⁺

protonated ozone

697

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

698

C₂H₂O

Oxirene

¹A₁

C_2v

699

CH₂CO

Ketene

¹A₁

C_2v

700

CH₂CS

Thioketene

701

Be(OH)₂

Beryllium hydroxide

702

NH₂NO

Nitrosamide

¹A

C₁

703

H₂COO

Dioxymethyl radical

²A^'

C_s

704

H₂COO⁺

dioxymethyl cation

²A^'

C_s

705

HCOOH

Formic acid

¹A^'

C_s

706

HCOOH

Formic acid

707

H₂O₃

Hydrogen trioxide

¹A

C₂

708

HSSSH

trisulfane

¹A^'

C_s

709

NaOCH₃

Sodium methoxide

¹A₁

C_3v

710

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

711

BH₃CO

Borane carbonyl

¹A₁

C_3v

712

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

713

CH₂COH⁺

ketene, protonated

714

CH₂NOH

formaldoxime

¹A^'

C_s

715

CH₃NO

nitrosomethane

¹A^'

C_s

716

CHONH₂

formamide

¹A^'

Planar

717

CHONH₂

formamide

¹A

Non-Planar

718

CNOH₃

1,2-oxaziridine

¹A

C₁

719

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

720

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

721

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

722

CHSNH₂

thioformamide

723

NHCHSH

Methanimidothioic acid

724

C₂H₄O

Ethylene oxide

¹A₁

C_2v

725

C₂H₄O⁺

ethylene oxide cation

726

CH₃CHO

Acetaldehyde

¹A^'

C_s

727

CH₃CHO⁺

acetaldehyde cation

728

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

729

C₂H₄S

Thiirane

¹A₁

C_2v

730

CH₂CHSH

Ethenethiol

731

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

732

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

733

NH₂CHOH⁺

Formamide, O-protonated

734

CH₂(OH)₂

methanediol

¹A

C₂

735

CH₃SSH

Hydrogen methyl disulfide

736

HSCH₂SH

Methanedithiol

737

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

738

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

739

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

740

NH₂CH₂OH

aminomethanol

741

CH₃CH₂OH

Ethanol

¹A^'

C_s

742

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

743

CH₃CH₂SH

ethanethiol

¹A^'

C_s

744

CH₃CH₂SH

ethanethiol

¹A

C₁

745

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

746

CH₃SCH₃⁺

dimethyl sulfide cation

747

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

748

CuF₂

Copper difluoride

²Π_g

D_∞h

749

CNF

iso cyanogen fluoride

¹Σ

C_∞v

750

BrCN

Cyanogen bromide

¹Σ

C_∞v

751

FBO

Boron monofluoride monoxide

752

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

753

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

754

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

755

BeBr₂

Beryllium bromide

756

FCO

Carbonyl fluoride

²A^'

C_s

757

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

758

ClCO

carbonyl monochloride

²A^'

C_s

759

BF₂

Boron difluoride radical

²A₁

C_2v

760

FNO

Nitrosyl fluoride

¹A^'

C_s

761

ClNO

Nitrosyl chloride

¹A^'

C_s

762

FNS

Thionitrosyl fluoride

¹A^'

C_s

763

FSN

Thiazyl fluoride

¹A^'

C_s

764

OPCl

Phosphorus oxychloride

765

CF₂

Difluoromethylene

¹A₁

D_∞h

766

CFCl

chlorofluoromethylene

¹A^'

C_s

767

SiF₂

Silicon difluoride

¹A₁

C_2v

768

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

769

GeF₂

Germanium difluoride

¹A₁

C_2v

770

GeCl₂

Germanium dichloride

¹A₁

C_2v

771

CBr₂

dibromomethylene

¹A₁

C_2v

772

CBr₂

dibromomethylene

³B₁

C_2v

773

FOO⁺

Fluorine dioxide cation

774

OClO

Chlorine dioxide

²B₁

D_∞h

775

OClO^-

Chlorine dioxide anion

¹A^'

C_s

776

ClSO

Sulfur chloride oxide

²A^"

C_s

777

BrOO

Bromine dioxide

778

OBrO

Bromine dioxide radical

²B₁

C_2v

779

PF₂

Phosphorus difluoride

780

PF₂⁺

Phosphorus difluoride cation

781

FClO

chlorosyl fluoride

¹A^'

C_s

782

ClOF

Chlorine hypofluorite

¹A^'

C_s

783

SF₂

sulfur difluoride

¹A₁

C_2v

784

SF₂^-

sulfur difluoride anion

²A^'

C_s

785

SF₂^-

sulfur difluoride anion

²Π

D_∞h

786

SCl₂

Sulfur dichloride

¹A₁

C_2v

787

SeF₂

Selenium difluoride

788

SeCl₂

Selenium Dichloride

789

SBr₂

Sulfur dibromide

790

SeBr₂

Selenium dibromide

791

F₃^-

trifluoride anion

¹Σ_g

D_∞h

792

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

793

Br₃^-

tribromide anion

794

SFCl

Sulfur chloride fluoride

795

HCCF

Fluoroacetylene

¹Σ

C_∞v

796

HCCCl

Chloroacetylene

¹Σ

C_∞v

797

HCCBr

bromoacetylene

¹Σ

C_∞v

798

HFCO⁺

formyl fluoride cation

²A^'

C_s

799

CHCl₂

dichloromethyl radical

²B₁

C_2v

800

CHCl₂

dichloromethyl radical

²A^'

C_s

801

CHF₂

difluoromethyl radical

²A

C_s

802

CHF₂⁺

difluoromethyl cation

803

CHFCl

Chlorofluoromethyl radical

804

CHFCl⁺

Chlorofluoromethyl cation

805

CHCl₂⁺

dichloromethyl cation

806

CHBr₂

dibromomethyl radical

807

NHF₂

difluoramine

808

NHCl₂

dichloroamine

809

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

810

SiH₂F₂

difluorosilane

811

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

812

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

813

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

814

CH₂Br₂

dibromomethane

¹A₁

C_2v

815

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

816

CH₃MgBr

Methyl Magnesium Bromide

817

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

818

CH₂FOH

fluoromethanol

819

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

820

CHClCH₃

1-chloroethyl radical

²A

C₁

821

C₂H₅Br

Ethyl bromide

¹A^'

C_s

822

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

823

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

824

C₄

Carbon tetramer

³Σ_g

D_∞h

825

C₄

Carbon tetramer

826

C₄H₂

Diacetylene

¹Σ_g

D_∞h

827

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

828

C₄H₄

cyclobutadiene

¹A_g

D_2h

829

C₄H₄

Tetrahedrane

830

C₄H₆

1-Methylcyclopropene

¹A

C₁

831

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

832

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

833

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

834

C₄H₈

methylcyclopropane

¹A^'

C_s

835

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

836

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

837

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

838

Li₃N

trilithium nitride

¹A^'

D_3h

839

Li₃N

trilithium nitride

¹A₁

C_3v

840

C₂N₂

Cyanogen

¹Σ_g

D_∞h

841

As₄

Arsenic tetramer

¹A₁

T_d

842

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

843

H₂CNCN

cyanamide, methylene

844

HNCCNH

Ethenediimine

845

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

846

CH₃N₃

methyl azide

¹A^'

C_s

847

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

848

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

849

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

850

C₂H₅CN

ethyl cyanide

¹A^'

C_s

851

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

852

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

853

H₂NCHCHNH₂

diaminoethylene

854

CH₇N₃

triaminomethane

855

C₄H₈

cyclobutane

¹A₁

D_2d

856

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

857

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

858

N(SiH₃)₃

trisilylamine

859

(CH₃)₃NH⁺

protonated trimethyl amine

860

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

861

C₃O

Tricarbon monoxide

¹Σ

C_∞v

862

ONNO

NO dimer

¹A_g

trans C2H

863

ONNO

NO dimer

¹A₁

cis C2V

864

S₂N₂

Disulfur dinitride

¹A_G

D_2h

865

CS₃^--

Carbonotrithioate

866

NO₃^-

nitrate anion

¹A₁^'

D_3h

867

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

868

SO₃

Sulfur trioxide

¹A₁^'

D_3h

869

SO₃^--

Sulfate dianion

870

SeO₃

selenium trioxide

¹A₁^'

D_3h

871

S₄

Sulfur tetramer

872

S₄

Sulfur tetramer

873

S₄

Sulfur tetramer

874

HNO₃

Nitric acid

¹A^'

C_s

875

NH₂NO₂

nitramide

¹A^'

C_s

876

C₃H₂O

Propadienal

877

C₃H₂O

Propadienal

878

C₂H₂O₂

Ethanedial

¹A_g

C_2h

879

H₂SO₃

Sulfurous acid

¹A^'

C_s

880

C₂H₃NO

Nitrosoethylene

881

CH₃NCO

methylisocyante

882

HOCH₂CN

cyanomethanol

883

CH₃NO₂

Methane, nitro-

¹A^'

C_s

884

NH₂COOH

Carbamic acid

¹A^'

C_s

885

NH₂COOH

Carbamic acid

¹A

C₁

886

H₃AlO₃

Aluminum hydroxide

887

CH₂CHCHO

Acrolein

¹A^'

C_s

888

CH₂CHCHO

Acrolein

889

NH₂CONH₂

Urea

¹A

C₂

890

NH₂CONH₂

Urea

¹A^'

C_s

891

NH₂CONH₂

Urea

¹A₁

C_2v

892

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

893

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

894

CH₃COCH₂

Acetonyl radical

²A^"

C_s

895

CH₂C(OH)NH₂

1-amino vinyl alchohol

896

CH₃C(OH)=NH

Ethaninidic acid

897

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

898

HCONHCH₃

N-methylformamide

¹A^'

CS cis

899

HCONHCH₃

N-methylformamide

¹A^'

CS trans

900

CH₃CSNH₂

Ethanethioamide

901

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

902

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

903

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

904

C₃H₅OH

Cyclopropanol

¹A

C₁

905

C₃H₆O

2-Propen-1-ol

¹A

C₁

906

C₃H₆O

Acetone enol

¹A^'

C_s

907

C₃H₆O

Oxetane

¹A₁

C_2v

908

C₃H₆O

Oxetane

¹A^'

C_s

909

CH₃CH₂CHO

Propanal

¹A^'

C_s

910

CH₃COCH₃

Acetone

¹A₁

C_2v

911

CH₃COCH₃^-

acetone anion

²A^'

C_s

912

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

913

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

914

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

915

C₃H₇OH

1-Propanol

916

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

917

Li₂F₂

Lithium fluoride dimer

918

FNO₂

Nitryl fluoride

¹A₁

C_2v

919

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

920

ClONO

chlorine nitrite

¹A^'

CS cis

921

CF₂O

Carbonic difluoride

¹A₁

C_2v

922

CF₂O⁺

Carbonic difluoride cation

923

Cl₂CS

Thiophosgene

¹A₁

C_2v

924

BF₃

Borane, trifluoro-

¹A^'

D_3h

925

BF₃⁺

boron trifluoride cation

²B₂

C_2v

926

BF₃⁺

boron trifluoride cation

927

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

928

BClF₂

Chlorodifluoroborane

929

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

930

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

931

BCl₃⁺

Boron Trichloride cation

932

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

933

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

934

BBr₃

Boron tribromide

¹A₁^'

D_3h

935

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

936

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

937

CF₂Cl

difluorochloromethyl radical

938

SiF₃

Silicon trifluoride radical

²A₁

C_3v

939

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

940

CFCl₂

dichlorofluoromethyl radical

941

CBr₃

tribromomethyl radical

942

ClO₂F

Chloryl fluoride

¹A^'

C_s

943

F₂SO

Thionyl Fluoride

¹A^'

C_s

944

ClOOCl

Dichlorine dioxide

¹A

C₂

945

SSCl₂

Thiothionyl chloride

946

NF₃

Nitrogen trifluoride

¹A₁

C_3v

947

NCl₃

nitrogen trichloride

¹A₁

C_3v

948

AsCl₃

Arsenous trichloride

¹A₁

C_3v

949

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

950

PBr₃

Phosphorus tribromide

¹A₁

C_3v

951

SF₃

Sulfur trifluoride

²A^'

C_s

952

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

953

ClF₃

Chlorine trifluoride

¹A₁

C_2v

954

HClO₃

Chloric Acid

¹A^'

C_s

955

HClO₃

Chloric Acid

¹A

C₁

956

CHF₃

Methane, trifluoro-

¹A₁

C_3v

957

SiHF₃

trifluorosilane

958

CDCl₃

trichloromethane-d

¹A₁

C_3v

959

CHCl₃

Chloroform

¹A₁

C_3v

960

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

961

CHFClBr

fluorochlorobromomethane

¹A

C₁

962

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

963

CHBr₂F

dibromofluoromethane

964

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

965

AsF₃H⁺

Arsenic trifluoride, protonated

966

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

967

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

968

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

969

CHBrCHBr

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

970

CHBrCHBr

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

971

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

972

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

973

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

974

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

975

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

976

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

977

CH₂BrCH₂Cl

1-bromo-2-chloroethane

978

CH₂BrCH₂Cl

1-bromo-2-chloroethane

979

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

980

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

981

CH₂CHCH₂F

Allyl Fluoride

982

CH₂CHCH₂F

Allyl Fluoride

983

CH₃CHCHF

trans-1-Fluoro-1-propene

984

CH₂FCH₂OH

2-fluoroethanol

985

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

986

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

987

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

988

CH₂FCH₂CH₃

1-Fluoropropane

989

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

990

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

991

B₅H₉

pentaborane9

992

C₅H₄

pentatetraene

993

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

994

C₅H₆

Propellane

¹A₁

D_3h

995

C₅H₈

Bicyclo[1.1.1]pentane

996

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

997

CH₂N₄

1H-Tetrazole

¹A^'

C_s

998

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

999

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1000

C₄H₄N

pyrrolide radical

²A₂

C_2v

1001

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1002

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1003

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1004

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1005

C₄H₅N

Pyrrole

¹A₁

C_2v

1006

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1007

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1008

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1009

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1010

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1011

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1012

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1013

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1014

B₂O₃

diboron trioxide

1015

B₂O₃

diboron trioxide

1016

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1017

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1018

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1019

HOONO₂

peroxy nitric acid

¹A

C₁

1020

HSO₄^-

bisulfate anion

¹A^'

C_s

1021

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1022

CHOOCHO

diformyl ether

1023

H₂SeO₄

Selenic acid

¹A

C₂

1024

C₃H₃NO

Isoxazole

¹A^'

C_s

1025

C₃H₃NO

Oxazole

¹A^'

C_s

1026

C₃H₃NS

Thiazole

1027

C₄H₄O

Furan

¹A₁

C₂

1028

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1029

C₄H₄Se

selenophene

1030

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1031

HOCHCCHOH

allenediol

¹A

C₂

1032

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1033

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1034

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1035

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1036

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1037

CH₂CHSCHCH₂

Divinyl sulfide

1038

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1039

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1040

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1041

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1042

C₄H₁₀O

1-Butanol

¹A^'

C_s

1043

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1044

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1045

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1046

C₄H₉SH

1-Butanethiol

1047

BrONO₂

Bromine nitrate

¹A^'

C_s

1048

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1049

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1050

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1051

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1052

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1053

CCl₄

Carbon tetrachloride

¹A₁

T_d

1054

CBrCl₂F

bromodichlorofluoromethane

1055

CBr₂ClF

dibromochlorofluoromethane

1056

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1057

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1058

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1059

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1060

GeBr₄

Germanium tetrabromide

1061

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1062

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1063

SeF₄

Selenium tetrafluoride

1064

SCl₄

Sulfur tetrachloride

1065

CF₃OH

trifluoromethanol

¹A^'

C_s

1066

CH₂ClCCCl

1,3-dichloropropyne

1067

CHCl₂CCH

3,3-dichloropropyne

1068

CHCl₂CHO

dichloroacetaldehyde

1069

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1070

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1071

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1072

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1073

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1074

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1075

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1076

CH₂FCH₂CH₂F

1,3-difluoropropane

1077

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1078

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1079

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1080

C₂H₂N₂O

Furazan

1081

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1082

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1083

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1084

C₆H₅^-

phenyl anion

¹A₁

C_2v

1085

C₆H₆

Prismane

1086

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1087

C₆H₆

Benzene

¹A_1g

D_6h

1088

C₆H₆

Benzvalene

¹A₁

C_2v

1089

C₆H₆

Dewar Benzene

1090

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1091

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1092

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1093

C₆H₈

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

¹A^'

C_2h

1094

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1095

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1096

C₆H₁₂

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

¹A^'

C_s

1097

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1098

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1099

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1100

C₆H₁₂

hex-1-ene

¹A^'

C_s

1101

N₃P₃

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

1102

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1103

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1104

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1105

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1106

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1107

C₃H₂O₃

vinylene carbonate

1108

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1109

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1110

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1111

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1112

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1113

C₅H₆O

2H-Pyran

1114

C₅H₆O

Pentadienal

1115

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1116

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1117

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1118

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1119

C₅H₈O

Cyclopentanone

¹A

C₂

1120

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1121

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1122

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1123

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1124

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1125

C₄F₂

difluorobutadiyne

1126

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1127

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1128

C₂ClF₃

Ethene, chlorotrifluoro-

1129

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1130

CFClCClF

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

¹A_G

C_2h

1131

CFClCFCl

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

¹A₁

C_2v

1132

C₂Br₄

tetrabromoethene

1133

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1134

SiF₅^-

silicon pentafluoride anion

1135

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1136

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1137

SF₅

Sulfur pentafluoride

²A₁

C_4v

1138

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1139

CHFClCHClF

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

¹A_G

C_i

1140

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1141

CHFClCHFCl

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

¹A

C₂

1142

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1143

CHCl₂CHCl₂

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

1144

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1145

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1146

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1147

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1148

C₄H₈O₂

Butanoic acid

¹A

C₁

1149

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1150

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1151

C₇H₁₄

cycloheptane

¹A

C₂

1152

CH(CN)₃

tricyanomethane

1153

HN=C=C(CN)₂

Dicyanoketenimine

1154

C₅H₄O₂

furfural

¹A^'

OCCO cis

1155

C₅H₄O₂

furfural

¹A^'

OCCO trans

1156

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1157

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1158

C₅H₈O₂

Acetylacetone

¹A

C₂

1159

C₇H₁₀

Norbornene

1160

C₆H₁₂O

Oxepane

1161

F₂CCCF₂

tetrafluoroallene

1162

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1163

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1164

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1165

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1166

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1167

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1168

C₈H₆

Calicene

¹A₁

C_2v

1169

C₈H₈

cubane

¹A_1G

O_h

1170

S₄N₄

Tetrasulfur tetranitride

1171

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1172

C₅H₉NO₂

Proline

¹A

C₁

1173

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1174

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1175

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1176

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1177

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1178

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1179

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1180

C₆H₄Cl₂

1,4-dichlorobenzene

1181

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1182

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1183

C(CN)₄

tetracyanomethane

¹A₁

T_d

1184

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1185

C₃F₆

hexafluoropropene

1186

C₈H₁₈O

1-Octanol

1187

C₁₀H₈

Azulene

¹A₁

C_2v

1188

C₁₀H₈

naphthalene

¹A_g

D_2h

1189

C₁₀H₁₀

bullvalene

1190

C₁₀H₂₂

Decane

¹A_G

C_2h

1191

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1192

C₁₂H₈

biphenylene

¹A_g

D_2h

1193

S₂F₁₀

disulphur decafluoride

1194

C₁₃H₁₀

Fluorene

1195

C₁₄H₁₄

Bibenzyl

¹A

C₂

1196

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1197

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1198

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1199

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH	aluminum monohydride	alh
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	BH₂	boron dihydride	bh2
46	AlH₂	aluminum dihydride	alh2
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
63	CH₄⁺	Methane cation	ch4+
64	SiH₄⁺	Silane cation	sih4+
65	SnH₄	Stannane	snh4
66	N^-	Nitrogen atom anion	n-
67	P^-	Phosphorus atom anion	p-
68	P⁺	Phosphorus atom cation	p+
69	Sb	Antimony atom	sb
70	NH	Imidogen	nh
71	NH^-	Imidogen anion	nh-
72	NH⁺	imidogen cation	nh+
73	PH^-	phosphorus monohydride anion	ph-
74	PH⁺	phosphorus monohydride cation	ph+
75	SbH	Antimony monohydride	sbh
76	ND₂	Amidogen-d2	nd2
77	NH₂^-	amino anion	nh2-
78	PH₂	Phosphino radical	ph2
79	PH₂^-	Phosphino anion	ph2-
80	PH₂⁺	Phosphino cation	ph2+
81	AsH₂	Arsenic dihydride	ash2
82	ND₃	Ammonia-d3	nd3
83	SbH₃	Stibine	sbh3
84	O^-	Oxygen atom anion	o-
85	Cr	Chromium atom	cr
86	Te	Tellurium atom	te
87	Te⁺	Tellurium atom cation	te+
88	DO	Hydroxyl-d	od
89	DS	Mercapto-d	ds
90	TeH	Telluryl radical	teh
91	D₂O	Deuterium oxide	d2o
92	D₂S	Hydrogen sulfide-d2	d2s
93	H₂Te	Hydrogen Telluride	h2te
94	Mn	Manganese atom	mn
95	I	Iodine atom	iodine
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	DF	Hydrofluoric acid-d	df
99	DCl	Hydrochloric acid-d	dcl
100	HI	Hydrogen iodide	hi
101	HI⁺	Hydrogen iodide cation	hi+
102	H₂F⁺	dihydrogen fluoride cation	h2f+
103	H₂I⁺	Iodonium	h2i+
104	Ne^-	Neon atom anion	ne-
105	Ar^-	Argon atom anion	ar-
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Xe	Xenon atom	xe
109	NeH⁺	neon hydrogen cation	neh+
110	XeH⁺	Xenon, protonated	xeh+
111	Co	Cobalt atom	cobalt
112	Ni	Nickel atom	ni
113	Li₂^-	lithium diatomic anion	li2-
114	NaLi^-	lithium sodium anion	lina-
115	NaLi⁺	lithium sodium cation	lina+
116	LiK	Lithium Potassium	lik
117	NaK	Sodium Potassium	nak
118	NaK⁺	Sodium Potassium diatomic cation	nak+
119	K₂	Potassium diatomic	k2
120	Cu₂	Copper diatomic	cu2
121	LiBe	Lithium Beryllium	libe
122	LiMg	Lithium magnesium	limg
123	NaBe	Sodium Beryllium	nabe
124	NaMg	Sodium Magnesium	namg
125	Be₂^-	Beryllium diatomic anion	be2-
126	Be₂⁺	Beryllium diatomic cation	be2+
127	Mg₂^-	magnesium diatomic anion	mg2-
128	Mg₂⁺	magnesium diatomic cation	mg2+
129	Ca₂	Calcium diatomic	ca2
130	B₂^-	Boron diatomic anion	b2-
131	Al₂	Aluminum diatomic	al2
132	Al₂^-	aluminum diatomic anion	al2-
133	Al₂⁺	aluminum diatomic cation	al2+
134	CaC	Calcium monocarbide	cac
135	BC^-	boron monocarbide anion	bc-
136	BC⁺	boron monocarbide cation	bc+
137	C₂^-	carbon diatomic anion	c2-
138	SiC^-	silicon monocarbide anion	sic-
139	SiC⁺	silicon monocarbide cation	sic+
140	Si₂	Silicon diatomic	si2
141	Si₂^-	silcon diatomic anion	si2-
142	Si₂⁺	silcon diatomic cation	si2+
143	Ge₂	Germanium diatomic	ge2
144	C₂H⁺	Ethynyl cation	c2h+
145	ZnCH₂	Zinc methylene	znch2
146	CCH₂	vinylidene	vinylidene
147	CuCH₃	monomethyl copper	cuch3
148	ZnCH₃	Zinc monomethyl	znch3
149	CH₃CH	methylmethylene	ch3ch
150	CH₂SiH₂	silaethylene	ch2sih2
151	C₂H₅⁺	Ethyl cation	c2h5+
152	C₂H₆⁺	ethane cation	c2h6+
153	CH₃SiH₃	methyl silane	ch3sih3
154	GeH₃CH₃	methyl germane	geh3ch3
155	C₂H₇⁺	Ethane, protonated	c2h7+
156	LiN⁺	Lithium Nitride cation	lin+
157	BeN^-	Beryllium mononitride anion	ben-
158	BN^-	boron nitride anion	bn-
159	AlN^-	aluminum mononitride anion	aln-
160	AlN⁺	aluminum mononitride cation	aln+
161	BN⁺	boron nitride cation	bn+
162	AlN	Aluminum nitride	aln
163	CN⁺	Cyano cation	cn+
164	CP	Carbon monophosphide	cp
165	CP^-	carbon monophosphide anion	cp-
166	CP⁺	carbon monophosphide cation	cp+
167	SiN	Silicon nitride	sin
168	SiN^-	silicon mononitride anion	sin-
169	SiN⁺	silicon mononitride cation	sin+
170	SiP^-	Silicon monophosphide anion	sip-
171	SiP⁺	Silicon monophosphide cation	sip+
172	TiN	Titanium mononitride	tin
173	PN^-	phosphorus nitride anion	pn-
174	PN⁺	phosphorus nitride cation	pn+
175	P₂^-	phosphorus diatomic anion	p2-
176	P₂⁺	phosphorus diatomic cation	p2+
177	SbN	Antimony nitride	sbn
178	As₂	Arsenic diatomic	as2
179	HNB	hydrogen nitrogen boron	hnb
180	HNC	hydrogen isocyanide	hnc
181	HCN^-	Hydrogen cyanide anion	hcn-
182	HCP	Phosphaethyne	hcp
183	NNH	Dinitrogen monohydride	nnh
184	HPO	Hydrogen phosphorus oxide	hpo
185	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
186	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
187	H₂CN⁺	hydrocyanonium cation	h2cn+
188	HCNH⁺	N-protonated HCN	hcnh+
189	P₂H₄	Diphosphine	p2h4
190	CH₃PH₂	Methyl phosphine	ch3ph2
191	CH₃NH₃⁺	protonated methylamine	ch3nh3+
192	LiO^-	lithium oxide anion	lio-
193	LiO⁺	lithium oxide cation	lio+
194	NaO^-	sodium oxide anion	nao-
195	NaO⁺	sodium oxide cation	nao+
196	KO	Potassium monoxide	ko
197	KO⁺	Potassium monoxide cation	ko+
198	CuO	Copper Monoxide	cuo
199	BeO^-	Beryllium monoxide anion	beo-
200	BeS	beryllium sulfide	bes
201	MgO	magnesium oxide	mgo
202	MgO^-	magnesium oxide anion	mgo-
203	MgO⁺	magnesium oxide cation	mgo+
204	CaO	Calcium monoxide	cao
205	MgS	magnesium sulfide	mgs
206	MgS^-	magnesium sulfide anion	mgs-
207	MgS⁺	magnesium sulfide cation	mgs+
208	CaS	Calcium sulfide	cas
209	ZnO	zinc monoxide	zno
210	ZnS	Zinc sulfide	zns
211	BeS^-	Beryllium monosulfide anion	bes-
212	BeS⁺	Beryllium monosulfide cation	bes+
213	BO^-	boron monoxide anion	bo-
214	AlO	Aluminum monoxide	alo
215	AlO^-	Aluminum monoxide anion	alo-
216	AlO⁺	aluminum monoxide cation	alo+
217	BS	boron sulfide	bs
218	BS^-	boron monosulfide anion	bs-
219	BS⁺	boron monosulfide cation	bs+
220	AlS	Aluminum sulfide	als
221	AlS^-	aluminum monosulfide anion	als-
222	AlS⁺	aluminum monosulfide cation	als+
223	BO⁺	boron monoxide cation	bo+
224	CS	carbon monosulfide	cs
225	CS^-	carbon monosulfide anion	cs-
226	CS⁺	carbon monosulfide cation	cs+
227	SiO^-	silicon monoxide anion	sio-
228	SiO⁺	silicon monoxide cation	sio+
229	SiS^-	silicon monosulfide anion	sis-
230	SiS⁺	silicon monosulfide cation	sis+
231	CSe^-	Carbon monoselenide anion	cse-
232	CSe⁺	Carbon monoselenide cation	cse+
233	NS⁺	nitrogen sulfide cation	ns+
234	PO^-	phosphorus monoxide anion	po-
235	PO⁺	phosphorus monoxide cation	po+
236	PS^-	phosphorus monosulfide anion	ps-
237	PS⁺	phosphorus monosulfide cation	ps+
238	AsO	Arsenic monoxide	aso
239	SO^-	sulfur monoxide anion	so-
240	S₂^-	sulfur diatomic anion	s2-
241	S₂⁺	sulfur diatomic cation	s2+
242	SeO^-	selenium monoxide anion	seo-
243	SeO⁺	selenium monoxide cation	seo+
244	SeS	Selenium monosulfide	ses
245	SeS^-	selenium monosulfide anion	ses-
246	SeS⁺	selenium monosulfide cation	ses+
247	TeO	Tellurium monoxide	teo
248	Se₂^-	selenium diatomic anion	se2-
249	Se₂⁺	selenium diatomic cation	se2+
250	Te₂	Tellurium diatomic	te2
251	NaOH	sodium hydroxide	naoh
252	KOH	Potassium hydroxide	koh
253	MgOH	magnesium hydroxide	mgoh
254	CaOH	Calcium monohydroxide	caoh
255	HCS	Thioformyl radical	hcs
256	HCS^-	Thioformyl anion	hcs-
257	HCS⁺	Thioformyl cation	hcs+
258	HNO^-	Nitrosyl hydride anion	hno-
259	HNS	Sulfur imide	hns
260	HNS^-	Sulfur imide anion	hns-
261	HO₂^-	Hydroperoxy anion	ho2-
262	CH₃O	Methoxy radical	ch3o
263	CH₃S	thiomethoxy	ch3s
264	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
265	CH₃SeH	Methane selenol	ch3seh
266	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
267	H₂ONH₃	Water Ammonia Dimer	h2onh3
268	LiCl^-	lithium chloride anion	licl-
269	LiCl⁺	lithium chloride cation	licl+
270	NaF^-	sodium fluoride anion	naf-
271	KF	Potassium Fluoride	kf
272	NaCl^-	sodium chloride anion	nacl-
273	NaCl⁺	sodium chloride cation	nacl+
274	KCl	Potassium Chloride	kcl
275	CuF	Copper monofluoride	cuf
276	LiBr^-	lithium bromide anion	libr-
277	LiBr⁺	lithium bromide cation	libr+
278	CuCl	Copper monochloride	cucl
279	NaBr	Sodium Bromide	nabr
280	NaBr^-	sodium bromide anion	nabr-
281	NaBr⁺	sodium bromide cation	nabr+
282	KBr	Potassium Bromide	kbr
283	LiI	Lithium Iodide	lii
284	NaI	Sodium Iodide	nai
285	KI	Potassium Iodide	ki
286	LiF^-	lithium fluoride anion	lif-
287	BeF	Beryllium monofluoride	bef
288	BeF⁺	Beryllium monofluoride cation	bef+
289	BeCl	beryllium monochloride	becl
290	MgF	Magnesium monofluoride	mgf
291	MgF^-	magnesium fluoride anion	mgf-
292	CaF	Calcium monofluoride	caf
293	MgCl	magnesium monochloride	mgcl
294	MgCl^-	magnesium monochloride anion	mgcl-
295	MgCl⁺	magnesium monochloride cation	mgcl+
296	CaCl	calcium monochloride	cacl
297	ZnF^-	Zinc monofluoride anion	znf-
298	ZnF⁺	Zinc monofluoride cation	znf+
299	ZnCl	Zinc monochloride	zncl
300	CaBr	Calcium monobromide	cabr
301	BeCl^-	beryllium monochloride anion	becl-
302	BeCl⁺	beryllium monochloride cation	becl+
303	BF^-	Boron monofluoride anion	bf-
304	BF⁺	Boron monofluoride cation	bf+
305	AlF^-	Aluminum monofluoride anion	alf-
306	AlF⁺	Aluminum monofluoride cation	alf+
307	BCl	boron monochloride	bcl
308	BCl^-	boron monochloride anion	bcl-
309	BCl⁺	boron monochloride cation	bcl+
310	AlCl^-	aluminum monochloride anion	alcl-
311	AlCl⁺	aluminum monochloride cation	alcl+
312	AlI	Aluminum monoiodide	ali
313	CF^-	carbon monofluoride anion	cf-
314	CF⁺	carbon monofluoride cation	cf+
315	CCl	carbon monochloride	ccl
316	CCl^-	carbon monochloride anion	ccl-
317	CCl⁺	carbon monochloride cation	ccl+
318	SiCl^-	silicon monochloride anion	sicl-
319	SiCl⁺	silicon monochloride cation	sicl+
320	NF	nitrogen fluoride	nf
321	NF^-	nitrogen monofluorine anion	nf-
322	NF⁺	nitrogen monofluoirde cation	nf+
323	NCl^-	nitrogen monochloride anion	ncl-
324	NCl⁺	nitrogen monochloride cation	ncl+
325	PF	phosphorus monofluoride	pf
326	PF^-	phosphorus monofluoride anion	pf-
327	PF⁺	phosphorus monofluoride cation	pf+
328	PCl	phosphorus chloride	pcl
329	PCl^-	phosphorus monochloride anion	pcl-
330	PCl⁺	phosphorus monochloride cation	pcl+
331	SbF	Antimony monofluoride	sbf
332	SbCl	Antimony monochloride	sbcl
333	FO^-	flourine oxide anion	fo-
334	FO⁺	fluorine monoxide cation	fo+
335	ClO^-	chlorine monoxide anion	clo-
336	SF^-	sulfur monofluoride anion	sf-
337	SCl^-	sulfur monochloride anion	scl-
338	IO	Iodine monoxide	io
339	ClF^-	clorine monofluoride anion	clf-
340	BrF^-	bromine fluoride anion	brf-
341	BrF⁺	bromine fluoride cation	brf+
342	BrCl^-	bromine chloride anion	brcl-
343	BrCl⁺	bromine chloride cation	brcl+
344	IF	Iodine monofluoride	if
345	ICl	Iodine monochloride	icl
346	IBr	Iodine monobromide	ibr
347	I₂	Iodine diatomic	i2
348	I₂⁺	Iodine diatomic cation	i2+
349	CHBr	bromomethylene	chbr
350	DOCl	Hypochlorous acid-d	docl
351	HOI	Hypoiodous acid	hoi
352	FHF	Hydrogen difluoride	fhf
353	FHF^-	Hydrogen difluoride anion	fhf-
354	NH₂F	monofluoroamine	nh2f
355	H₂F₂	Hydrogen fluoride dimer	h2f2
356	CH₃I	methyl iodide	ch3i
357	SiH₃I	Silyl Iodide	sih3i
358	Ne₂	Neon diatomic	ne2
359	C₃⁺	carbon trimer cation	c3+
360	C₃H₃	Propargyl radical	propargyl
361	C₃H₃^-	Propargyl anion	c3h3-
362	C₃H₃⁺	cyclopropenyl cation	cpr+
363	C₃H₃⁺	Propargyl cation	c3h3+
364	C₃H₅⁺	Allyl cation	allyl+
365	Zn(CH₃)₂	dimethyl zinc	dmz
366	SiH₂(CH₃)₂	dimethylsilane	dms
367	KCN	Potassium cyanide	kcn
368	CuCN	Copper cyanide	cucn
369	N₃^-	azide anion	n3-
370	HCNN	diazomethyl radical	hcnn
371	CH₂N₂	diazirine	ch2n2
372	CH₂NN	diazomethane	ch2nn
373	CH₃CN⁺	Acetonitrile cation	ch3cn+
374	CH₃NC	methyl isocyanide	ch3nc
375	NHCHNH₂	aminomethanimine	cn2h4
376	C₂H₅N	Aziridine	c2h5n
377	CH₂CHNH₂	aminoethene	aminoethene
378	CH₂NCH₃	N-methylmethanimine	nmm
379	NH₂BHNH₂	diaminoborane	nh2bhnh2
380	CH₃NHCH₃	Dimethylamine	ch3nhch3
381	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
382	Li₂O⁺	dilithium oxide cation	li2o+
383	CNO^-	fulminate	cno-
384	NCO^-	cyanate	nco-
385	SCN	thiocyanato radical	scn
386	SCN^-	thiocyanide anion	scn-
387	BO₂	Boron dioxide	bo2
388	BO₂^-	Boron dioxide anion	bo2-
389	BO₂⁺	Boron dioxide cation	bo2+
390	N₂O⁺	Nitrous oxide cation	n2o+
391	CO₂^-	Carbon dioxide anion	co2-
392	OCS⁺	Carbonyl sulfide cation	cos+
393	SiO₂	silicon dioxide	sio2
394	CS₂⁺	Carbon disulfide cation	cs2+
395	SCTe	Carbon sulfide Telluride	scte
396	NO₂^-	Nitrogen dioxide anion	no2-
397	PO₂	Phosphorus dioxide	po2
398	PO₂^-	Phosphorus dioxide anion	po2-
399	PO₂⁺	Phosphorus dioxide cation	po2+
400	O₃^-	Ozone anion	o3-
401	O₃⁺	Ozone cation	o3+
402	SO₂^-	Sulfur dioxide anion	so2-
403	SO₂⁺	Sulfur dioxide cation	so2+
404	S₃^-	Sulfur trimer anion	s3-
405	TeO₂	Tellurium Dioxide	teo2
406	CS₂H⁺	Carbon disulfide, protonated	cs2h+
407	HNCO	Isocyanic acid	hnco
408	HOCN	cyanic acid	hocn
409	HCO₂^-	formate anion	hco2-
410	HNNO	nitrosoazane	hnno
411	HOCO⁺	Hydrocarboxyl cation	hoco+
412	HNO₂	Nitrous acid	hno2
413	HNO₂⁺	nitrous acid cation	hno2+
414	CH₂CO⁺	Ketene cation	ch2co+
415	HCCOH	ethynol	hccoh
416	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
417	CH₂O₂	Dioxirane	diox
418	CH₂CHO	Vinyloxy radical	ch2cho
419	CH₃CO	Acetyl radical	ch3co
420	CH₃CO^-	Acetyl anion	ch3co-
421	CH₃CO⁺	acetyl cation	ch3co+
422	CH₂OOH	CH2OOH radical	ch2ooh
423	CH₃OO	methylperoxy radical	ch3oo
424	CH₃OO^-	methylperoxy anion	ch3oo-
425	CH₃OO⁺	methylperoxy cation	ch3oo+
426	CH₂CHOH	ethenol	ch2choh
427	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
428	CH₃OOH	Methyl peroxide	ch3ooh
429	H₂OH₂CO	water formaldehyde dimer	h2oh2co
430	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
431	CH₃CH₂O	Ethoxy radical	ethoxy
432	CH₃OCH₂	methoxymethyl radical	ch3och2
433	CH₃OHH₂O	methanol water dimer	ch3ohh2o
434	H₂OCH₃OH	water methanol dimer	h2och3oh
435	ZnF₂	Zinc difluoride	znf2
436	FCN	Cyanogen fluoride	fcn
437	ClCN	chlorocyanogen	clcn
438	ICN	Cyanogen iodide	icn
439	MgCl₂	Magnesium dichloride	mgcl2
440	CaCl₂	Calcium Chloride	cacl2
441	ZnCl₂	Zinc dichloride	zncl2
442	CaBr₂	Calcium dibromide	cabr2
443	CaF₂	Calcium difluoride	caf2
444	BrNO	Nitrosyl bromide	brno
445	INO	Nitrosyl iodide	ino
446	CF₂^-	Difluoromethylene anion	cf2-
447	CF₂⁺	Difluoromethylene cation	cf2+
448	CCl₂	dichloromethylene	ccl2
449	CCl₂^-	dichloromethylene anion	ccl2-
450	CCl₂⁺	dichloromethylene cation	ccl2+
451	SiCl₂	Dichlorosilylene	sicl2
452	FOO	Dioxygen monofluoride radical	foo
453	ClOO	chloroperoxy radical	cloo
454	ClOO⁺	chloroperoxy cation	cloo+
455	OClO⁺	Chlorine dioxide cation	oclo+
456	ClS₂	Sulfur chloride	cls2
457	NF₂	Difluoroamino radical	nf2
458	NF₂⁺	Difluoroamino cation	nf2+
459	F₂O	Difluorine monoxide	f2o
460	SF₂⁺	sulfur difluoride cation	sf2+
461	Cl₂O	Dichlorine monoxide	cl2o
462	BrOCl	Bromine hypochlorite	brocl
463	BrOBr	Bromine oxide	brobr
464	I₃^-	triiodide	i3-
465	HCCF⁺	fluoroacetylene cation	hccf+
466	HFCO	formyl fluoride	hfco
467	COHCl	Formyl chloride	cohcl
468	COHBr	Formyl bromide	cohbr
469	BHF₂	Difluoroborane	bhf2
470	BHCl₂	Borane, dichloro-	bhcl2
471	HOClO	Chlorous acid	hoclo
472	CH₂FCl	fluorochloromethane	ch2fcl
473	CH₂FI	fluoroiodomethane	ch2fi
474	CH₂ClI	chloroiodomethane	ch2cli
475	CH₂BrI	bromoiodomethane	ch2bri
476	CH₂I₂	Diiodomethane	ch2i2
477	CH₂CHF⁺	fluoroethene cation	ch2chf+
478	C₂H₃Cl	Ethene, chloro-	ch2chcl
479	C₂H₃Br	vinyl bromide	c2h3br
480	C₂H₃I	Vinyl iodide	c2h3i
481	CH₃OCl	methyl hypochlorite	ch3ocl
482	C₂H₅F	fluoroethane	c2h5f
483	CH₃CH₂Cl	Ethyl chloride	c2h5cl
484	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
485	C₂H₅I	Ethyl iodide	c2h5i
486	XeF₂	Xenon difluoride	xef2
487	C₄⁺	Carbon tetramer cation	c4+
488	C₂H₃CCH	1-Buten-3-yne	c2h3cch
489	H₂CCCCH₂	Butatriene	h2cccch2
490	C₄H₆	Cyclobutene	c822355
491	C₄H₆	Methylenecyclopropane	c6142730
492	CH₂CCHCH₃	1,2-Butadiene	butad12
493	CH₃CCCH₃	2-Butyne	c503173
494	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
495	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
496	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
497	B(CH₃)₃	trimethylborane	bme3
498	Al(CH₃)₃	trimethyl aluminum	tma
499	C(CH₃)₃	Tert-butyl radical	tbutyl
500	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

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

100

Hydrogen iodide

101

HI⁺

Hydrogen iodide cation

hi+

102

H₂F⁺

dihydrogen fluoride cation

h2f+

103

H₂I⁺

Iodonium

h2i+

104

Ne^-

Neon atom anion

ne-

105

Ar^-

Argon atom anion

ar-

106

Ar⁺

Argon atom cation

ar+

107

Iron atom

108

Xenon atom

109

NeH⁺

neon hydrogen cation

neh+

110

XeH⁺

Xenon, protonated

xeh+

111

Cobalt atom

cobalt

112

Nickel atom

113

Li₂^-

lithium diatomic anion

li2-

114

NaLi^-

lithium sodium anion

lina-

115

NaLi⁺

lithium sodium cation

lina+

116

LiK

Lithium Potassium

lik

117

NaK

Sodium Potassium

nak

118

NaK⁺

Sodium Potassium diatomic cation

nak+

119

K₂

Potassium diatomic

120

Cu₂

Copper diatomic

cu2

121

LiBe

Lithium Beryllium

libe

122

LiMg

Lithium magnesium

limg

123

NaBe

Sodium Beryllium

nabe

124

NaMg

Sodium Magnesium

namg

125

Be₂^-

Beryllium diatomic anion

be2-

126

Be₂⁺

Beryllium diatomic cation

be2+

127

Mg₂^-

magnesium diatomic anion

mg2-

128

Mg₂⁺

magnesium diatomic cation

mg2+

129

Ca₂

Calcium diatomic

ca2

130

B₂^-

Boron diatomic anion

b2-

131

Al₂

Aluminum diatomic

al2

132

Al₂^-

aluminum diatomic anion

al2-

133

Al₂⁺

aluminum diatomic cation

al2+

134

CaC

Calcium monocarbide

cac

135

BC^-

boron monocarbide anion

bc-

136

BC⁺

boron monocarbide cation

bc+

137

C₂^-

carbon diatomic anion

c2-

138

SiC^-

silicon monocarbide anion

sic-

139

SiC⁺

silicon monocarbide cation

sic+

140

Si₂

Silicon diatomic

si2

141

Si₂^-

silcon diatomic anion

si2-

142

Si₂⁺

silcon diatomic cation

si2+

143

Ge₂

Germanium diatomic

ge2

144

C₂H⁺

Ethynyl cation

c2h+

145

ZnCH₂

Zinc methylene

znch2

146

CCH₂

vinylidene

147

CuCH₃

monomethyl copper

cuch3

148

ZnCH₃

Zinc monomethyl

znch3

149

CH₃CH

methylmethylene

ch3ch

150

CH₂SiH₂

silaethylene

ch2sih2

151

C₂H₅⁺

Ethyl cation

c2h5+

152

C₂H₆⁺

ethane cation

c2h6+

153

CH₃SiH₃

methyl silane

ch3sih3

154

GeH₃CH₃

methyl germane

geh3ch3

155

C₂H₇⁺

Ethane, protonated

c2h7+

156

LiN⁺

Lithium Nitride cation

lin+

157

BeN^-

Beryllium mononitride anion

ben-

158

BN^-

boron nitride anion

bn-

159

AlN^-

aluminum mononitride anion

aln-

160

AlN⁺

aluminum mononitride cation

aln+

161

BN⁺

boron nitride cation

bn+

162

AlN

Aluminum nitride

aln

163

CN⁺

Cyano cation

cn+

164

Carbon monophosphide

165

CP^-

carbon monophosphide anion

cp-

166

CP⁺

carbon monophosphide cation

cp+

167

SiN

Silicon nitride

sin

168

SiN^-

silicon mononitride anion

sin-

169

SiN⁺

silicon mononitride cation

sin+

170

SiP^-

Silicon monophosphide anion

sip-

171

SiP⁺

Silicon monophosphide cation

sip+

172

TiN

Titanium mononitride

tin

173

PN^-

phosphorus nitride anion

pn-

174

PN⁺

phosphorus nitride cation

pn+

175

P₂^-

phosphorus diatomic anion

p2-

176

P₂⁺

phosphorus diatomic cation

p2+

177

SbN

Antimony nitride

sbn

178

As₂

Arsenic diatomic

as2

179

HNB

hydrogen nitrogen boron

hnb

180

HNC

hydrogen isocyanide

hnc

181

HCN^-

Hydrogen cyanide anion

hcn-

182

HCP

Phosphaethyne

hcp

183

NNH

Dinitrogen monohydride

nnh

184

HPO

Hydrogen phosphorus oxide

hpo

185

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

186

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

187

H₂CN⁺

hydrocyanonium cation

h2cn+

188

HCNH⁺

N-protonated HCN

hcnh+

189

P₂H₄

Diphosphine

p2h4

190

CH₃PH₂

Methyl phosphine

ch3ph2

191

CH₃NH₃⁺

protonated methylamine

ch3nh3+

192

LiO^-

lithium oxide anion

lio-

193

LiO⁺

lithium oxide cation

lio+

194

NaO^-

sodium oxide anion

nao-

195

NaO⁺

sodium oxide cation

nao+

196

Potassium monoxide

197

KO⁺

Potassium monoxide cation

ko+

198

CuO

Copper Monoxide

cuo

199

BeO^-

Beryllium monoxide anion

beo-

200

BeS

beryllium sulfide

bes

201

MgO

magnesium oxide

mgo

202

MgO^-

magnesium oxide anion

mgo-

203

MgO⁺

magnesium oxide cation

mgo+

204

CaO

Calcium monoxide

cao

205

MgS

magnesium sulfide

mgs

206

MgS^-

magnesium sulfide anion

mgs-

207

MgS⁺

magnesium sulfide cation

mgs+

208

CaS

Calcium sulfide

cas

209

ZnO

zinc monoxide

zno

210

ZnS

Zinc sulfide

zns

211

BeS^-

Beryllium monosulfide anion

bes-

212

BeS⁺

Beryllium monosulfide cation

bes+

213

BO^-

boron monoxide anion

bo-

214

AlO

Aluminum monoxide

alo

215

AlO^-

Aluminum monoxide anion

alo-

216

AlO⁺

aluminum monoxide cation

alo+

217

boron sulfide

218

BS^-

boron monosulfide anion

bs-

219

BS⁺

boron monosulfide cation

bs+

220

AlS

Aluminum sulfide

als

221

AlS^-

aluminum monosulfide anion

als-

222

AlS⁺

aluminum monosulfide cation

als+

223

BO⁺

boron monoxide cation

bo+

224

carbon monosulfide

225

CS^-

carbon monosulfide anion

cs-

226

CS⁺

carbon monosulfide cation

cs+

227

SiO^-

silicon monoxide anion

sio-

228

SiO⁺

silicon monoxide cation

sio+

229

SiS^-

silicon monosulfide anion

sis-

230

SiS⁺

silicon monosulfide cation

sis+

231

CSe^-

Carbon monoselenide anion

cse-

232

CSe⁺

Carbon monoselenide cation

cse+

233

NS⁺

nitrogen sulfide cation

ns+

234

PO^-

phosphorus monoxide anion

po-

235

PO⁺

phosphorus monoxide cation

po+

236

PS^-

phosphorus monosulfide anion

ps-

237

PS⁺

phosphorus monosulfide cation

ps+

238

AsO

Arsenic monoxide

aso

239

SO^-

sulfur monoxide anion

so-

240

S₂^-

sulfur diatomic anion

s2-

241

S₂⁺

sulfur diatomic cation

s2+

242

SeO^-

selenium monoxide anion

seo-

243

SeO⁺

selenium monoxide cation

seo+

244

SeS

Selenium monosulfide

ses

245

SeS^-

selenium monosulfide anion

ses-

246

SeS⁺

selenium monosulfide cation

ses+

247

TeO

Tellurium monoxide

teo

248

Se₂^-

selenium diatomic anion

se2-

249

Se₂⁺

selenium diatomic cation

se2+

250

Te₂

Tellurium diatomic

te2

251

NaOH

sodium hydroxide

naoh

252

KOH

Potassium hydroxide

koh

253

MgOH

magnesium hydroxide

mgoh

254

CaOH

Calcium monohydroxide

caoh

255

HCS

Thioformyl radical

hcs

256

HCS^-

Thioformyl anion

hcs-

257

HCS⁺

Thioformyl cation

hcs+

258

HNO^-

Nitrosyl hydride anion

hno-

259

HNS

Sulfur imide

hns

260

HNS^-

Sulfur imide anion

hns-

261

HO₂^-

Hydroperoxy anion

ho2-

262

CH₃O

Methoxy radical

ch3o

263

CH₃S

thiomethoxy

ch3s

264

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

265

CH₃SeH

Methane selenol

ch3seh

266

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

267

H₂ONH₃

Water Ammonia Dimer

h2onh3

268

LiCl^-

lithium chloride anion

licl-

269

LiCl⁺

lithium chloride cation

licl+

270

NaF^-

sodium fluoride anion

naf-

271

Potassium Fluoride

272

NaCl^-

sodium chloride anion

nacl-

273

NaCl⁺

sodium chloride cation

nacl+

274

KCl

Potassium Chloride

kcl

275

CuF

Copper monofluoride

cuf

276

LiBr^-

lithium bromide anion

libr-

277

LiBr⁺

lithium bromide cation

libr+

278

CuCl

Copper monochloride

cucl

279

NaBr

Sodium Bromide

nabr

280

NaBr^-

sodium bromide anion

nabr-

281

NaBr⁺

sodium bromide cation

nabr+

282

KBr

Potassium Bromide

kbr

283

LiI

Lithium Iodide

lii

284

NaI

Sodium Iodide

nai

285

Potassium Iodide

286

LiF^-

lithium fluoride anion

lif-

287

BeF

Beryllium monofluoride

bef

288

BeF⁺

Beryllium monofluoride cation

bef+

289

BeCl

beryllium monochloride

becl

290

MgF

Magnesium monofluoride

mgf

291

MgF^-

magnesium fluoride anion

mgf-

292

CaF

Calcium monofluoride

caf

293

MgCl

magnesium monochloride

mgcl

294

MgCl^-

magnesium monochloride anion

mgcl-

295

MgCl⁺

magnesium monochloride cation

mgcl+

296

CaCl

calcium monochloride

cacl

297

ZnF^-

Zinc monofluoride anion

znf-

298

ZnF⁺

Zinc monofluoride cation

znf+

299

ZnCl

Zinc monochloride

zncl

300

CaBr

Calcium monobromide

cabr

301

BeCl^-

beryllium monochloride anion

becl-

302

BeCl⁺

beryllium monochloride cation

becl+

303

BF^-

Boron monofluoride anion

bf-

304

BF⁺

Boron monofluoride cation

bf+

305

AlF^-

Aluminum monofluoride anion

alf-

306

AlF⁺

Aluminum monofluoride cation

alf+

307

BCl

boron monochloride

bcl

308

BCl^-

boron monochloride anion

bcl-

309

BCl⁺

boron monochloride cation

bcl+

310

AlCl^-

aluminum monochloride anion

alcl-

311

AlCl⁺

aluminum monochloride cation

alcl+

312

AlI

Aluminum monoiodide

ali

313

CF^-

carbon monofluoride anion

cf-

314

CF⁺

carbon monofluoride cation

cf+

315

CCl

carbon monochloride

ccl

316

CCl^-

carbon monochloride anion

ccl-

317

CCl⁺

carbon monochloride cation

ccl+

318

SiCl^-

silicon monochloride anion

sicl-

319

SiCl⁺

silicon monochloride cation

sicl+

320

nitrogen fluoride

321

NF^-

nitrogen monofluorine anion

nf-

322

NF⁺

nitrogen monofluoirde cation

nf+

323

NCl^-

nitrogen monochloride anion

ncl-

324

NCl⁺

nitrogen monochloride cation

ncl+

325

phosphorus monofluoride

326

PF^-

phosphorus monofluoride anion

pf-

327

PF⁺

phosphorus monofluoride cation

pf+

328

PCl

phosphorus chloride

pcl

329

PCl^-

phosphorus monochloride anion

pcl-

330

PCl⁺

phosphorus monochloride cation

pcl+

331

SbF

Antimony monofluoride

sbf

332

SbCl

Antimony monochloride

sbcl

333

FO^-

flourine oxide anion

fo-

334

FO⁺

fluorine monoxide cation

fo+

335

ClO^-

chlorine monoxide anion

clo-

336

SF^-

sulfur monofluoride anion

sf-

337

SCl^-

sulfur monochloride anion

scl-

338

Iodine monoxide

339

ClF^-

clorine monofluoride anion

clf-

340

BrF^-

bromine fluoride anion

brf-

341

BrF⁺

bromine fluoride cation

brf+

342

BrCl^-

bromine chloride anion

brcl-

343

BrCl⁺

bromine chloride cation

brcl+

344

Iodine monofluoride

345

ICl

Iodine monochloride

icl

346

IBr

Iodine monobromide

ibr

347

I₂

Iodine diatomic

348

I₂⁺

Iodine diatomic cation

i2+

349

CHBr

bromomethylene

chbr

350

DOCl

Hypochlorous acid-d

docl

351

HOI

Hypoiodous acid

hoi

352

FHF

Hydrogen difluoride

fhf

353

FHF^-

Hydrogen difluoride anion

fhf-

354

NH₂F

monofluoroamine

nh2f

355

H₂F₂

Hydrogen fluoride dimer

h2f2

356

CH₃I

methyl iodide

ch3i

357

SiH₃I

Silyl Iodide

sih3i

358

Ne₂

Neon diatomic

ne2

359

C₃⁺

carbon trimer cation

c3+

360

C₃H₃

Propargyl radical

propargyl

361

C₃H₃^-

Propargyl anion

c3h3-

362

C₃H₃⁺

cyclopropenyl cation

cpr+

363

C₃H₃⁺

Propargyl cation

c3h3+

364

C₃H₅⁺

Allyl cation

allyl+

365

Zn(CH₃)₂

dimethyl zinc

dmz

366

SiH₂(CH₃)₂

dimethylsilane

dms

367

KCN

Potassium cyanide

kcn

368

CuCN

Copper cyanide

cucn

369

N₃^-

azide anion

n3-

370

HCNN

diazomethyl radical

hcnn

371

CH₂N₂

diazirine

ch2n2

372

CH₂NN

diazomethane

ch2nn

373

CH₃CN⁺

Acetonitrile cation

ch3cn+

374

CH₃NC

methyl isocyanide

ch3nc

375

NHCHNH₂

aminomethanimine

cn2h4

376

C₂H₅N

Aziridine

c2h5n

377

CH₂CHNH₂

aminoethene

378

CH₂NCH₃

N-methylmethanimine

nmm

379

NH₂BHNH₂

diaminoborane

nh2bhnh2

380

CH₃NHCH₃

Dimethylamine

ch3nhch3

381

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

382

Li₂O⁺

dilithium oxide cation

li2o+

383

CNO^-

fulminate

cno-

384

NCO^-

cyanate

nco-

385

SCN

thiocyanato radical

scn

386

SCN^-

thiocyanide anion

scn-

387

BO₂

Boron dioxide

bo2

388

BO₂^-

Boron dioxide anion

bo2-

389

BO₂⁺

Boron dioxide cation

bo2+

390

N₂O⁺

Nitrous oxide cation

n2o+

391

CO₂^-

Carbon dioxide anion

co2-

392

OCS⁺

Carbonyl sulfide cation

cos+

393

SiO₂

silicon dioxide

sio2

394

CS₂⁺

Carbon disulfide cation

cs2+

395

SCTe

Carbon sulfide Telluride

scte

396

NO₂^-

Nitrogen dioxide anion

no2-

397

PO₂

Phosphorus dioxide

po2

398

PO₂^-

Phosphorus dioxide anion

po2-

399

PO₂⁺

Phosphorus dioxide cation

po2+

400

O₃^-

Ozone anion

o3-

401

O₃⁺

Ozone cation

o3+

402

SO₂^-

Sulfur dioxide anion

so2-

403

SO₂⁺

Sulfur dioxide cation

so2+

404

S₃^-

Sulfur trimer anion

s3-

405

TeO₂

Tellurium Dioxide

teo2

406

CS₂H⁺

Carbon disulfide, protonated

cs2h+

407

HNCO

Isocyanic acid

hnco

408

HOCN

cyanic acid

hocn

409

HCO₂^-

formate anion

hco2-

410

HNNO

nitrosoazane

hnno

411

HOCO⁺

Hydrocarboxyl cation

hoco+

412

HNO₂

Nitrous acid

hno2

413

HNO₂⁺

nitrous acid cation

hno2+

414

CH₂CO⁺

Ketene cation

ch2co+

415

HCCOH

ethynol

hccoh

416

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

417

CH₂O₂

Dioxirane

diox

418

CH₂CHO

Vinyloxy radical

ch2cho

419

CH₃CO

Acetyl radical

ch3co

420

CH₃CO^-

Acetyl anion

ch3co-

421

CH₃CO⁺

acetyl cation

ch3co+

422

CH₂OOH

CH2OOH radical

ch2ooh

423

CH₃OO

methylperoxy radical

ch3oo

424

CH₃OO^-

methylperoxy anion

ch3oo-

425

CH₃OO⁺

methylperoxy cation

ch3oo+

426

CH₂CHOH

ethenol

ch2choh

427

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

428

CH₃OOH

Methyl peroxide

ch3ooh

429

H₂OH₂CO

water formaldehyde dimer

h2oh2co

430

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

431

CH₃CH₂O

Ethoxy radical

ethoxy

432

CH₃OCH₂

methoxymethyl radical

ch3och2

433

CH₃OHH₂O

methanol water dimer

ch3ohh2o

434

H₂OCH₃OH

water methanol dimer

h2och3oh

435

ZnF₂

Zinc difluoride

znf2

436

FCN

Cyanogen fluoride

fcn

437

ClCN

chlorocyanogen

clcn

438

ICN

Cyanogen iodide

icn

439

MgCl₂

Magnesium dichloride

mgcl2

440

CaCl₂

Calcium Chloride

cacl2

441

ZnCl₂

Zinc dichloride

zncl2

442

CaBr₂

Calcium dibromide

cabr2

443

CaF₂

Calcium difluoride

caf2

444

BrNO

Nitrosyl bromide

brno

445

INO

Nitrosyl iodide

ino

446

CF₂^-

Difluoromethylene anion

cf2-

447

CF₂⁺

Difluoromethylene cation

cf2+

448

CCl₂

dichloromethylene

ccl2

449

CCl₂^-

dichloromethylene anion

ccl2-

450

CCl₂⁺

dichloromethylene cation

ccl2+

451

SiCl₂

Dichlorosilylene

sicl2

452

FOO

Dioxygen monofluoride radical

foo

453

ClOO

chloroperoxy radical

cloo

454

ClOO⁺

chloroperoxy cation

cloo+

455

OClO⁺

Chlorine dioxide cation

oclo+

456

ClS₂

Sulfur chloride

cls2

457

NF₂

Difluoroamino radical

nf2

458

NF₂⁺

Difluoroamino cation

nf2+

459

F₂O

Difluorine monoxide

f2o

460

SF₂⁺

sulfur difluoride cation

sf2+

461

Cl₂O

Dichlorine monoxide

cl2o

462

BrOCl

Bromine hypochlorite

brocl

463

BrOBr

Bromine oxide

brobr

464

I₃^-

triiodide

i3-

465

HCCF⁺

fluoroacetylene cation

hccf+

466

HFCO

formyl fluoride

hfco

467

COHCl

Formyl chloride

cohcl

468

COHBr

Formyl bromide

cohbr

469

BHF₂

Difluoroborane

bhf2

470

BHCl₂

Borane, dichloro-

bhcl2

471

HOClO

Chlorous acid

hoclo

472

CH₂FCl

fluorochloromethane

ch2fcl

473

CH₂FI

fluoroiodomethane

ch2fi

474

CH₂ClI

chloroiodomethane

ch2cli

475

CH₂BrI

bromoiodomethane

ch2bri

476

CH₂I₂

Diiodomethane

ch2i2

477

CH₂CHF⁺

fluoroethene cation

ch2chf+

478

C₂H₃Cl

Ethene, chloro-

ch2chcl

479

C₂H₃Br

vinyl bromide

c2h3br

480

C₂H₃I

Vinyl iodide

c2h3i

481

CH₃OCl

methyl hypochlorite

ch3ocl

482

C₂H₅F

fluoroethane

c2h5f

483

CH₃CH₂Cl

Ethyl chloride

c2h5cl

484

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

485

C₂H₅I

Ethyl iodide

c2h5i

486

XeF₂

Xenon difluoride

xef2

487

C₄⁺

Carbon tetramer cation

c4+

488

C₂H₃CCH

1-Buten-3-yne

c2h3cch

489

H₂CCCCH₂

Butatriene

h2cccch2

490

C₄H₆

Cyclobutene

c822355

491

C₄H₆

Methylenecyclopropane

c6142730

492

CH₂CCHCH₃

1,2-Butadiene

butad12

493

CH₃CCCH₃

2-Butyne

c503173

494

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

495

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

496

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

497

B(CH₃)₃

trimethylborane

bme3

498

Al(CH₃)₃

trimethyl aluminum

tma

499

C(CH₃)₃

Tert-butyl radical

tbutyl

500

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

501

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

502

CH₃CH(CH₃)CH₃

Isobutane

isobutane

503

SiH(CH₃)₃

trimethylsilane

trimsi

504

C₂N₂⁺

Cyanogen cation

c2n2+

505

P₄

Phosphorus tetramer

506

HCCCN

Cyanoacetylene

hcccn

507

C₃H₃N

acrylonitrile

ch2chcn

508

CH₅N₃

Guanidine

guanidine

509

CH₆N₃⁺

guanidinium

ch6n3+

510

C₃H₇N

Cyclopropylamine

cpram

511

C₃H₇N

Azetidine

azet

512

C₂H₈N₂

Ethylenediamine

ethdiam

513

CH₃NHNHCH₃

dimethyl hydrazine

dmh

514

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

515

N(CH₃)₃

Trimethylamine

trimeam

516

As(CH₃)₃

trimethyl arsine

tmas

517

Li₂O₂

dilithium dioxide

li2o2

518

K₂O₂

dipotassium dioxide

k2o2

519

B₂O₂

Diboron dioxide

b2o2

520

CO₃^--

carbonate

co3--

521

NO₃

Nitrogen trioxide

no3

522

SO₃^-

Sulfur trioxide anion

so3-

523

SO₃⁺

Sulfur trioxide cation

so3+

524

TeO₃

Tellurium trioxide

teo3

525

HCO₃^-

bicarbonate anion

hco3-

526

HSO₃

Hydroxysulfonyl radical

hso3

527

C₂H₂CO

cyclopropenone

c2h2co

528

HCCCHO

2-propynal

hcccho

529

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

530

H₂CO₃

Carbonic acid

h2co3

531

H₂CS₃

thiocarbonic acid

h2cs3

532

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

533

CH₃COO^-

acetate anion

ch3coo-

534

CH₃ONO

Methyl nitrite

ch3ono

535

H₃BO₃

Boric acid

h3bo3

536

H₃CO₃⁺

carbonic acid, protonated

h3co3+

537

C₃H₄O

2-Propyn-1-ol

c107197

538

C₃H₄O

allenol

c9000071

539

C₃H₄O

Cyclopropanone

cpone

540

C₃H₄O

Methylketene

c6004440

541

NH₂CONH₂⁺

Urea cation

urea+

542

NH₂CSNH₂

Thiourea

thiourea

543

C₂H₄O₂

1,3-dioxetane

c2h4o2

544

CH₃COOH

Acetic acid

ch3cooh

545

CH₃OCHO

methyl formate

ch3ocho

546

CHOCH₂OH

hydroxy acetaldehyde

haa

547

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

548

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

549

HCOOHH₂O

Formic acid water dimer

hcoohh2o

550

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

551

CH₃CONH₂

Acetamide

acetamide

552

C₂H₅OO

ethylperoxy radical

c2h5oo

553

C₃H₆O

Propylene oxide

prox

554

C₃H₆S

Thietane

thietane

555

C₃H₆S

Thiirane, methyl-

methiirane

556

C₂H₆O₂

1,2-Ethanediol

ethdiol

557

CH₃OOCH₃

dimethylperoxide

dmp

558

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

559

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

560

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

561

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

562

C₃H₇SH

1-Propanethiol

prsh

563

CH₃CHSHCH₃

2-Propanethiol

isoprsh

564

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

565

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

566

Na₂F₂

Sodium Fluoride Dimer

na2f2

567

Na₂Cl₂

Disodium dichloride

na2cl2

568

C₂F₂

difluoroacetylene

c2f2

569

C₂Cl₂

dichloroacetylene

c2cl2

570

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

571

ClNO₂

Nitryl chloride

clno2

572

BrONO

Bromine nitrite

brono

573

N₂F₂

(Z)-Difluorodiazene

n2f2_z

574

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

575

COFCl

Carbonic chloride fluoride

cofcl

576

CCl₂O

Phosgene

cl2co

577

COBr₂

Carbonic dibromide

cobr2

578

BF₃^-

Borane, trifluoro- anion

bf3-

579

AlF₂Cl

Aluminum chloride difluoride

alclf2

580

AlFCl₂

Aluminum dichloride fluoride

alcl2f

581

AlCl₃

Aluminum trichloride

alcl3

582

AlBr₃

Aluminum Bromide

albr3

583

ClO₃

Chlorine trioxide

clo3

584

ClO₃^-

chlorate anion

clo3-

585

BrO₃^-

Bromate anion

bro3-

586

CF₃

Trifluoromethyl radical

cf3

587

CCl₃

Trichloromethyl radical

ccl3

588

CCl₃^-

Trichloromethyl anion

ccl3-

589

CCl₃⁺

Trichloromethyl cation

ccl3+

590

SiCl₃

trichlorosilyl radical

sicl3

591

SiCl₃⁺

trichlorosilyl cation

sicl3+

592

FOOF

Perfluoroperoxide

foof

593

FSSF

Difluorodisulfane

fssf

594

S₂F₂

Thio-thionyl fluoride

s2f2

595

SOCl₂

thionyl chloride

socl2

596

SeOCl₂

selenium oxychloride

seocl2

597

NF₃^-

Nitrogen trifluoride anion

nf3-

598

NF₃⁺

Nitrogen trifluoride cation

nf3+

599

PF₃

Phosphorus trifluoride

pf3

600

AsF₃

Arsenic trifluoride

asf3

601

PCl₃

Phosphorus trichloride

pcl3

602

SbF₃

Antimony Trifluoride

sbf3

603

SbCl₃

Antimony Trichloride

sbcl3

604

AsBr₃

Arsenic tribromide

asbr3

605

NI₃

Nitrogen triiodide

ni3

606

PI₃

Phosphorus triiodide

pi3

607

ClSSCl

Disulfur dichloride

s2cl2

608

BrF₃

Bromine trifluoride

brf3

609

IF₃

iodone trifluoride

if3

610

CHF₂Cl

difluorochloromethane

chf2cl

611

CHFCl₂

fluorodichloromethane

chfcl2

612

SiHCl₃

Trichlorosilane

sihcl3

613

CHF₂I

difluoroiodomethane

chf2i

614

CHFClI

fluorochloroiodomethane

chfcli

615

CHCl₂I

dichloroiodomethane

chcl2i

616

CHClBr₂

Methane, dibromochloro-

chclbr2

617

CHBr₃

bromoform

chbr3

618

CHI₃

Iodoform

chi3

619

C₂H₂F₂

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

c2h2f2e

620

C₂H₂F₂

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

c2h2f2z

621

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

622

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

623

CHClCHCl

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

chclchcle

624

CHClCHCl

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

chclchclz

625

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

626

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

627

CH₃COF

Acetyl fluoride

ch3cof

628

CH₂ClCHO

chloroacetaldehyde

ch2clcho

629

CH₃COCl

Acetyl Chloride

ch3cocl

630

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

631

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

632

CH₂CFCH₃

2-fluoropropene

2fpro

633

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

634

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

635

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

636

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

637

CH₃CH₂CH₂Br

n-propyl bromide

prbr

638

CH₃CHBrCH₃

i-propyl bromide

iprbr

639

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

640

C₅H₅^-

cylopentadienyl anion

c5h5-

641

C₅H₆

1,3-Cyclopentadiene

c542927

642

C₅H₆

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

c78808

643

C₅H₆

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

c2004695

644

C₅H₆

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

c1574409

645

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

646

C₅H₆

Cyclopropylacetylene

c6746947

647

C₅H₇

1,3-pentadienyl radical

pdyl

648

C₅H₇

cyclopentenyl radical

cpyl

649

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

650

C₅H₈

1,2-Pentadiene

c591957

651

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

652

C₅H₈

1,3-Pentadiene, (E)-

c2004708

653

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

654

C₅H₈

1,4-Pentadiene

c591935

655

C₅H₈

1-pentyne

a1pentyne

656

C₅H₈

2,3-Pentadiene

c591968

657

C₅H₈

Cyclobutane, methylene-

c1120565

658

C₅H₈

Cyclopentene

c142290

659

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

660

C₅H₁₀

1-Butene, 2-methyl-

c563462

661

C₅H₁₀

2-Butene, 2-methyl-

c513359

662

C₅H₁₀

2-Pentene, (E)-

c646048

663

C₅H₁₀

2-Pentene, (Z)-

c627203

664

C₅H₁₀

Cyclopentane

c287923

665

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

666

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

667

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

668

C₅H₁₂

Butane, 2-methyl-

buta2

669

C₅H₁₂

Pentane

pentane

670

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

671

Si(CH₃)₄

tetramethylsilane

tms

672

N₂O₃

Dinitrogen trioxide

n2o3

673

C₃H₂N₂

Malononitrile

c3h2n2

674

C₂H₃N₃

1H-1,2,4-Triazole

c288880

675

C₃H₄N₂

1H-Pyrazole

1hpyraz

676

C₄H₅N

(E)-2-Butenenitrile

c627269

677

C₄H₅N

(Z)-2-Butenenitrile

c1190767

678

C₄H₅N

2H-pyrrole

pyrrole2

679

C₄H₅N

3H-pyrrole

pyrrole3

680

C₄H₅N

Cyclopropanecarbonitrile

c5500210

681

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

682

C₃H₆N₂

3-Aminopropionitrile

c151188

683

C₅H₈

Bicyclo[2.1.0]pentane

c185944

684

C₅H₈

Spiropentane

c157404

685

C₄H₉N

Cyclobutylamine

cbam

686

C₄H₉N

Pyrrolidine

pyrrolidine

687

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

688

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

689

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

690

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

691

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

692

C₃O₂⁺

Carbon suboxide cation

c3o2+

693

CaCO₃

Calcium Carbonate

caco3

694

PO₄^---

phosphate

po4---

695

SO₄^--

sulfate

so4--

696

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

697

CHOCOOH

oxo acetic acid

oaa

698

H₂SO₄

Sulfuric acid

h2so4

699

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

700

CH₃NO₃

Methyl nitrate

ch3no3

701

H₃PO₄

Phosphoric Acid

h3po4

702

C₄H₄O⁺

Furan cation

furan+

703

C₄H₄S

Thiophene

furans

704

C₃H₄O₂

β–Propiolactone

beta

705

C₃H₄O₂

2-Propenoic acid

propenoic2

706

C₃H₄O₂

propanedial

707

C₃H₄O₂

propenalol

708

C₂H₄O₃

trioxolane124

triox

709

HOCH₂COOH

Hydroxyacetic acid

hac

710

CH₂CHCONH₂

Acrylamide

c79061

711

CH₅N₃S

Hydrazinecarbothioamide

c79196

712

H₂NCH₂COOH

Glycine

glycine

713

C₄H₆O

cis-2-butenal

butenal2c

714

C₄H₆O

Cyclobutanone

cbutone

715

C₄H₆O

Furan, 2,3-dihydro-

furan23h

716

C₄H₆O

Furan, 2,5-dihydro-

furan25h

717

CHOCHCHCH₃

2-Butenal

butenal2

718

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

719

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

720

C₂H₆N₂O

Urea, methyl-

c598505

721

C₃H₆O₂

1,3-Dioxolane

dioxolane

722

CH₃COOCH₃

methyl acetate

aame

723

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

724

C₃H₇NO

dimethylformamide

dmf

725

C₃H₇NO

Propanamide

propanam

726

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

727

C₄H₈O

Cyclobutanol

c2919235

728

C₄H₈O

Furan, tetrahydro-

thf

729

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

730

CH₃COCH₂CH₃

2-Butanone

buta2one

731

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

732

CHOCH₂CH₂CH₃

Butanal

butanal

733

C₃H₈O₂

1,3-Propanediol

c504632

734

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

735

C₃H₈O₂

Methane, dimethoxy-

c109875

736

C₃H₈O₂

Propylene glycol

c57556

737

C₃H₈S₂

1,3-Propanedithiol

c109808

738

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

739

C₄H₁₀O

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

butanol2

740

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

741

C₄H₁₀O

Propane, 2-methoxy-

c598538

742

C₄H₁₀O⁺

1-Butanol cation

butanol1+

743

C₂H₅SC₂H₅

Diethyl sulfide

etset

744

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

745

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

746

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

747

FNO₃

Fluorine nitrate

fno3

748

ClONO₂

Chlorine nitrate

clono2

749

TiCl₄

Titanium tetrachloride

ticl4

750

ClO₄^-

perchlorate anion

clo4-

751

BF₄^-

tetrafluoroboron anion

bf4-

752

ClFO₃

Perchloryl fluoride

clfo3

753

SO₂F₂

Sulfuryl fluoride

so2f2

754

SO₂Cl₂

Sulfuryl chloride

so2cl2

755

F₃NO

Nitrogen trifluoride oxide

f3no

756

F₃PO

Phosphoryl fluoride

pf3o

757

Cl₃PO

Phosphoryl chloride

pcl3o

758

CF₄

Carbon tetrafluoride

cf4

759

SiF₄

Silicon tetrafluoride

sif4

760

CFCl₃

Trichloromonofluoromethane

cfcl3

761

CCl₄⁺

Carbon tetrachloride cation

ccl4+

762

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

763

SiCl₄

Silane, tetrachloro-

sicl4

764

CF₃I

trifluoroiodomethane

cf3i

765

CBrCl₃

Methane, bromotrichloro-

cbrcl3

766

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

767

GeCl₄

Germanium Tetrachloride

gecl4

768

CCl₃I

trichloroiodomethane

ccl3i

769

CFClBrI

fluorochlorobromoiodomethane

cfclbri

770

CF₂I₂

difluorodiiodomethane

cf2i2

771

CBr₄

Carbon tetrabromide

cbr4

772

CCl₂I₂

dichlorodiiodomethane

ccl2i2

773

CBr₃I

tribromoiododmethane

cbr3i

774

CI₄

tetraiodomethane

ci4

775

SiI₄

silicon tetraiodide

sii4

776

C₂HF₃

Trifluoroethylene

c2hf3

777

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

778

CHClCCl₂

Trichloroethylene

chclccl2

779

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

780

HClO₄

perchloric acid

hclo4

781

HSO₃F

Fluorosulfonic acid

hso3f

782

CHClCCHCl

1,3-dichloroallene

chclcchcl

783

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

784

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

785

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

786

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

787

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

788

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

789

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

790

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

791

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

792

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

793

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

794

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

795

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

796

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

797

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

798

CH₃CClCHCH₃

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

bute2cl2e

799

CH₃CClCHCH₃

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

bute2cl2z

800

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

801

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

802

C₄H₉F

1-fluorobutane

butaf1

803

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

804

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

805

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

806

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

807

XeF₄

Xenon tetrafluoride

xef4

808

C₆H₄

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

c6h4e

809

C₆H₄

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

c6h4z

810

C₆H₄

Benzyne

benzyne

811

C₆H₅

phenyl

812

C₆H₆

2,4-Hexadiyne

hexadiyne

813

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

814

C₆H₆⁺

Benzene cation

c6h6+

815

C₆H₈

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

c821078

816

C₆H₈

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

hexatri135

817

C₆H₈

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

hetr234c

818

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

819

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

820

C₆H₈

3-Methylenecyclopentene

c930267

821

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

822

C₆H₈

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

c30830207

823

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

824

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

825

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

826

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

827

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

828

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

829

C₆H₁₀

1-Hexyne

hexyne1

830

C₆H₁₀

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

hexdi24ee

831

C₆H₁₀

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

hexdi24ez

832

C₆H₁₀

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

hexdi24zz

833

C₆H₁₀

2-Hexyne

c764352

834

C₆H₁₀

cyclohexene

835

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

836

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

837

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

838

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

839

C₆H₁₂

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

dmcb12t

840

C₆H₁₂

(E)-2-Hexene

e2hexene

841

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

842

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

843

C₆H₁₂

(Z)-hex-2-ene

z2hexene

844

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

845

C₆H₁₂

3-methylenepentane

c760214

846

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

847

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

848

C₆H₁₂

Cyclohexane

cyclohexane

849

C₆H₁₂

Cyclopentane, methyl-

c96377

850

C₆H₁₂

Ethylcyclobutane

c4806615

851

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

852

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

853

C₆H₁₄

Hexane

hexane

854

C₆H₁₄

Pentane, 2-methyl-

penta2

855

C₆H₁₄

Pentane, 3-methyl-

penta3

856

C₄N₂

2-Butynedinitrile

c4n2

857

C₂H₂N₄

sym-tetrazine

ttz

858

C₃H₃N₃

1,3,5-Triazine

triazine135

859

CH₃N₅

5-Aminotetrazole

c4418615

860

C₄H₄N₂

1,3-Diazine

diazine13

861

C₄H₄N₂

Pyrazine

pyrazine

862

C₄H₄N₂

Pyridazine

pyridazine

863

C₄H₄N₂

Succinonitrile

c110612

864

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

865

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

866

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

867

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

868

C₅H₅N

E-2,4-pentadienenitrile

bdcn

869

C₅H₅N

Pyridine

pyridine

870

B₃N₃H₆

borazine

871

C₆H₆

Fulvene

fulvene

872

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

873

C₅H₇N

(E)-2-Pentenenitrile

c26294984

874

C₅H₇N

(E)-3-Pentenenitrile

c16529661

875

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

876

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

877

C₅H₇N

Cyclobutanecarbonitrile

c4426113

878

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

879

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

880

C₅H₉N

Pentanenitrile

c110598

881

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

882

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

883

C₅H₁₁N

Cyclopentanamine

cypentam

884

C₅H₁₁N

Piperidine

piper

885

C₄H₁₂N₂

1,2-Butanediamine

c4426486

886

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

887

Li₂CO₃

Lithium Carbonate

li2co3

888

C₂O₄^--

oxalate anion

c2o4

889

C₂H₃NO₃

Oxamic acid

oxamic

890

C₄H₄O₂

2(5H)-Furanone

furanone

891

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

892

C₂H₄N₂O₂

Oxalamide

oxalamide

893

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

894

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

895

C₄H₅NO

3-Methylisoxazole

isox3m

896

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

897

C₄H₅NS

4-Methylthiazole

c693958

898

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

899

C₅H₆O

2-methylfuran

furan2m

900

C₅H₆O

3-Methylfuran

furan3m

901

C₅H₆S

Thiophene, 2-methyl-

c554143

902

C₅H₆S

Thiophene, 3-methyl-

c616444

903

C₄H₆O₂

2,3-Butanedione

c431038

904

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

905

C₄H₆O₂

Crotonic Acid

crot

906

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

907

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

908

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

909

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

910

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

911

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

912

C₄H₆OS

Vinyl sulfoxide

c1115157

913

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

914

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

915

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

916

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

917

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

918

C₄H₇NO

2-Pyrrolidinone

c616455

919

C₄H₇NO

Methacrylamide

c79390

920

C₄H₇NO

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

c1120645

921

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

922

C₃H₇ONO

Propyl nitrite

prono

923

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

924

CH₃CH(NH₂)COOH

Alanine

alanine

925

CH₃NHCH₂COOH

Sarcosine

sarcosine

926

NH₂CH₂CH₂COOH

β–alanine

betaalanine

927

NH₂COOC₂H₅

Urethane

urethane

928

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

929

C₅H₈O

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

c1487156

930

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

931

NH₂CONHC₂H₅

Urea, ethyl-

c625525

932

C₄H₈O₂

1,3-Dioxane

dioxan13

933

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

934

C₄H₈O₂

1,4-Dioxane

dioxan14

935

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

936

C₄H₈OS

s-Ethyl thioacetate

c625605

937

C₃H₈O₃

1,2,3-Propanetriol

glycerin

938

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

939

C₄H₉NO

Butanamide

c541355

940

C₄H₉NO

Propanamide, 2-methyl-

c563837

941

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

942

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

943

C₅H₁₀O

2-Pentanone

mpk

944

C₅H₁₀O

Cyclopentanol

c96413

945

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

946

C₅H₁₀O

Pentanal

pal

947

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

948

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

949

C₅H₁₀S

Cyclopentanethiol

c1679078

950

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

951

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

952

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

953

C₄H₁₀O₂

1,3-Butanediol

budiol13

954

C₄H₁₀O₂

1,4-Butanediol

budiol14

955

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

956

C₄H₁₀OS

Diethyl sulfoxide

c70291

957

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

958

C₄H₁₁NO

Diethylhydroxylamine

c3710847

959

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

960

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

961

C₅H₁₂O

1-Pentanol

pentanol1

962

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

963

C₅H₁₂O

2-Pentanol

peol2

964

C₅H₁₂O

3-Pentanol

pentan3ol

965

C₅H₁₂O

Butane, 1-methoxy-

meobu

966

C₅H₁₂O

Propane, 1-ethoxy-

proet

967

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

968

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

969

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

970

C₅H₁₂S

1-Pentanethiol

c110667

971

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

972

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

973

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

974

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

975

C₅H₁₂S

Ethyl propyl sulfide

c4110503

976

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

977

C₅H₁₂S

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

c6163640

978

CF₃CN

Acetonitrile, trifluoro-

cf3cn

979

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

980

B₂F₄

Diboron tetrafluoride

b2f4

981

C₂F₄

Tetrafluoroethylene

c2f4

982

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

983

C₂FCl₃

fluorotrichloroethene

c2fcl3

984

C₂Cl₄

Tetrachloroethylene

c2cl4

985

AsF₅

Arsenic pentafluoride

asf5

986

PCl₅

Phosphorus pentachloride

pcl5

987

SbCl₅

Antimony pentachloride

sbcl5

988

BrF₅

bromine pentafluoride

brf5

989

ClF₅

chlorinepentafluoride

clf5

990

IF₅

pentafluoroiodine

if5

991

CF₃CHO

trifluoroacetaldehyde

cf3cho

992

CCl₃CHO

trichloroacetaldehyde

ccl3cho

993

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

994

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

995

CF₃COOH

trifluoroacetic acid

cf3cooh

996

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

997

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

998

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

999

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1000

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1001

C₄H₈Cl₂

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

c2211678

1002

C₄H₈Cl₂

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

c4028562

1003

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1004

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1005

C₆H₅CH₂

benzyl radical

benzyl

1006

C₆H₅CH₃

toluene

1007

C₇H₈

cycloheptatriene

cht

1008

C₇H₈

Norbornadiene

norbor

1009

C₇H₈

Quadricyclane

qucy

1010

C₇H₁₂

Norbornane

nor

1011

C₇H₁₆

2-methylhexane

2mhex

1012

C₇H₁₆

3-methylhexane

hex3m

1013

C₇H₁₆

heptane

1014

C₆H₇N

2-Methylpyridine

1015

C₆H₅NH₂

aniline

1016

C₆H₁₃N

2-Methylpiperidine

pip2m

1017

C₆H₁₃N

cyclohexanamine

cham

1018

C₆H₁₅N

triethylamine

tea

1019

N₂O₅

Dinitrogen pentoxide

n2o5

1020

C₄H₂O₃

Maleic Anhydride

malan

1021

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1022

C₆H₅O

phenoxy radical

phenoxy

1023

C₅H₅NO

2(1H)-Pyridinone

c72762006

1024

C₅H₅NO

2(3H)-Pyridinone

c9000048

1025

C₅H₅NO

2(5H)-Pyridinone

c9000037

1026

C₅H₅NO

2-Pyridinol

c109104

1027

C₅H₅NO

3(2H)-Pyridinone

c9000004

1028

C₅H₅NO

3(4H)-Pyridinone

c9000026

1029

C₅H₅NO

3(6H)-Pyridinone

c9000015

1030

C₅H₅NO

3-Pyridinol

c109002

1031

C₅H₅NO

4(1H)-Pryidinone

c9000060

1032

C₅H₅NO

4(3H)-Pryidinone

c9000059

1033

C₅H₅NO

4-Pyridinol

c626642

1034

C₆H₅OH

phenol

1035

C₆H₆O

2,4-Cyclohexadienone

c24599573

1036

C₆H₅SH

Benzenethiol

phsh

1037

C₄H₈O₂S

Sulfolane

sulfolane

1038

CH(C₂H₃)₃

trivinyl methane

tvm

1039

C₆H₁₀O

cyclohexanone

chexo

1040

C₆H₁₂O

hexanal

c6h12o

1041

C₃H₇OC₃H₇

di-n-propyl ether

propr

1042

CF₃COF

trifluoroacetyl fluoride

cf3cof

1043

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1044

SeF₆

Selenium hexafluoride

sef6

1045

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1046

CF₃CHCl₂

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

cf3chcl2

1047

CHCl₂CClF₂

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

chcl2cclf2

1048

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1049

C₆H₅F

Fluorobenzene

bzf

1050

C₆H₅Cl

chlorobenzene

bzcl

1051

C₆H₅Br

bromobenzene

bzbr

1052

C₆H₅CCH

phenylacetylene

phac

1053

C₈H₆

benzocyclobutadiene

bcbd

1054

C₈H₆

Pentalene

pentalene

1055

C₆H₅CHCH₂

Styrene

styrene

1056

C₈H₈

cyclooctatetraene

cot

1057

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1058

CH₃C₆H₄CH₃

meta-xylene

mxylene

1059

CH₃C₆H₄CH₃

paraxylene

pxylene

1060

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1061

C₈H₁₆

cyclooctane

cyclooct

1062

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1063

C₈H₁₈

Octane

c8h18

1064

C₆H₅CN

phenyl cyanide

phcn

1065

C₆H₁₂N₂

Triethylenediamine

ted

1066

C₄O₄^--

squarate dianion

c4o4--

1067

S₈

Octasulfur

1068

C₆H₄O₂

parabenzoquinone

pbq

1069

C₄H₄N₂O₂

Uracil

uracil

1070

C₆H₅OCH₃

Anisole

anisole

1071

C₆H₁₂O₂

Methyl pivalate

c598981

1072

C₆H₁₂O₂

Hexanoic acid

hexa

1073

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1074

CF₂ClCF₂Cl

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

cf2clcf2cl

1075

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1076

CF₂ClCFCl₂

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

cf2clcfcl2

1077

CF₃CCl₃

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

cf3ccl3

1078

C₂F₆

hexafluoroethane

c2f6

1079

IF₇

Iodine heptafluoride

if7

1080

C₆H₄F₂

metadifluorobenzene

mdfb

1081

C₆H₄F₂

orthodifluorobenzene

odfb

1082

C₉H₈

Indene

indene

1083

C₉H₈

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

snt

1084

C₉H₂₀

Nonane

nonane

1085

C₅H₄N₄

purine

1086

C₈H₇N

Indole

indole

1087

C₆H₅NO₂

Nitrobenzene

c6h5no2

1088

C₆H₅COOH

benzoic acid

benzo

1089

CH₃COC₆H₅

acetophenone

acph

1090

C₃Cl₃N₃

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

c3cl3n3

1091

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1092

C₁₀H₁₆

adamantane

1093

C₆N₄

Tetracyanoethylene

tcne

1094

C₄F₆

perfluorobutadiene

c4f6

1095

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1096

C₃F₈

perfluoropropane

c3f8

1097

Fe(CO)₅

Iron pentacarbonyl

ipc

1098

Fe(C₅H₅)₂

ferrocene

fecp2

1099

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1100

C₁₂H₈

Acenaphthylene

acenaph

1101

C₁₂H₁₀

biphenyl

1102

C₁₂H₁₀

Heptalene

heptalene

1103

C₆H₁₂O₆

Inositol

inositol

1104

C₆F₆

hexafluorobenzene

c6f6

1105

C₁₄H₁₀

Anthracene

anth

1106

C₁₄H₁₀

Phenanthrene

phenanthrene

1107

C₁₂H₁₀N₂

azobenzene

1108

C₁₆H₁₀

Pyrene

pyrene

1109

C₁₈H₁₂

Tetracene

tetracene

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