CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /aug-cc-pVTZ

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	CuH	Copper monohydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	TiH	Titanium monohydride	⁴Φ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
31	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge	Germanium atom	³P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	CH	Methylidyne	²Π_1/2	C_∞v
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	¹A₁	C_2v
89	SiH₂	silicon dihydride	³B₁	C_2v
90	GeH₂	germylene	¹A₁	C_2v
91	GeH₂^-	germylene anion	²B₁	C_2v
92	CH₃	Methyl radical	²A₁	D_3h
93	CH₃^-	methyl anion	¹A₁	C_3v
94	CH₃⁺	methyl cation	¹A₁^'	D_3h
95	SiH₃	Silyl radical	²A₁	C_3v
96	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
97	GeH₃	Germyl radical	²A₁	C_3v
98	GeH₃⁺	germyl cation	¹A₁^'	D_3h
99	CD₄	methane-d4	¹A₁	T_d
100	CH₂D₂	methane-d2	¹A₁	C_2v
101	CH₃D	methane-d	¹A₁	C_3v
102	CH₄	Methane	¹A₁	T_d
103	CH₄^-	Methane anion	²A₁	T_d
104	CH₄^-	Methane anion	²A₁	C_3v
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃	Arsine	¹A₁	C_3v
133	AsH₃⁺	Arsine cation	²A₁	C_3v
134	AsH₄⁺	Arsonium
135	NH₄	Ammonium radical
136	NH₄⁺	ammonium cation	¹A₁	T_d
137	PH₄	Phosphoranyl radical
138	PH₄⁺	phosphonium cation
139	O	Oxygen atom	³S	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	HS	Mercapto radical	²Π	C_∞v
152	HS^-	mercapto anion	¹Σ	C_∞v
153	HS⁺	sulfur monohydride cation	³Σ	C_∞v
154	CrH	Chromium hydride	⁶Σ	C_∞v
155	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
156	HSe	Selenium monohydride	²Π	C_∞v
157	HSe^-	selenium monohydride anion	¹Σ	C_∞v
158	HSe⁺	selenium monohydride cation	³Σ	C_∞v
159	H₂O	Water	¹A₁	C_2v
160	H₂O^-	water anion	²A₁	C_2v
161	H₂O^-	water anion	²A^'	C_s
162	H₂O⁺	water cation	²B₁	C_2v
163	HDO	Water-d1	¹A₁	C_2v
164	H₂S	Hydrogen sulfide	¹A₁	C_2v
165	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
166	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
167	H₂Se	Hydrogen selenide	¹A₁	C_2v
168	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
169	H₃O⁺	hydronium cation	¹A₁	C_3v
170	H₃S⁺	Sulfonium cation	¹A₁	C_3v
171	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
172	F	Fluorine atom	²P	K_h
173	F^-	Fluorine atom anion	¹S	K_h
174	F⁺	Fluorine atom cation	³S	K_h
175	F⁺	Fluorine atom cation	¹D	K_h
176	Cl	Chlorine atom	²P	K_h
177	Cl^-	Chlorine atom anion	¹S	K_h
178	Cl⁺	Chlorine atom cation	³P	K_h
179	Cl⁺	Chlorine atom cation	¹D	K_h
180	Br	Bromine atom	²P	K_h
181	Br^-	Bromine atom anion	¹S	K_h
182	Br⁺	Bromine atom cation	³P	K_h
183	HF	Hydrogen fluoride	¹Σ	C_∞v
184	HF^-	hydrogen fluoride anion	²Σ	C_∞v
185	HF⁺	hydrogen fluoride cation	²Π	C_∞v
186	HCl	Hydrogen chloride	¹Σ	C_∞v
187	HCl^-	hydrogen chloride anion	²Σ	C_∞v
188	HCl⁺	hydrogen chloride cation	²Π	C_∞v
189	HBr	hydrogen bromide	¹Σ	C_∞v
190	HBr^-	hydrogen bromide anion	²Σ	C_∞v
191	HBr⁺	hydrogen bromide cation	²Π	C_∞v
192	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
193	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
194	Ne	Neon atom	¹S	K_h
195	Ne	Neon atom
196	Ne⁺	Neon atom cation	²P	K_h
197	Ar	Argon atom	¹S	K_h
198	Kr	Krypton atom	¹S	K_h
199	Kr⁺	Krypton cation	²P	K_h
200	HeLi⁺	Helium Lithium cation
201	NeH	neon hydrogen	²Σ	C_∞v
202	ArH⁺	Argon hydride cation	¹Σ	C_∞v
203	KrH⁺	Protonated Krypton	¹Σ	C_∞v
204	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
205	Li₂	Lithium diatomic	¹Σ_g	D_∞v
206	NaLi	lithium sodium	¹Σ	C_∞v
207	Na₂	Sodium diatomic	¹Σ_g	D_∞h
208	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
209	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
210	LiBe	Lithium Beryllium	²Σ	C_∞v
211	LiMg	Lithium magnesium	²Σ	C_∞v
212	NaBe	Sodium Beryllium	²Σ	C_∞v
213	NaMg	Sodium Magnesium	²Σ	C_∞v
214	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
215	Be₂	Beryllium diatomic	³Π_g	D_∞h
216	BeMg	Beryllium Magnesium	¹Σ	C_∞v
217	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
218	LiB	Lithium boride	³Π	C_∞v
219	LiAl	Lithium Aluminum
220	NaAl	Sodium aluminum	¹Σ	C_∞v
221	BeB	Beryllium monoboride	²Π	C_∞v
222	B₂	Boron diatomic	³Σ_g	D_∞h
223	B₂	Boron diatomic	¹Σ_g	D_∞h
224	B₂	Boron diatomic	⁵Σ_u	D_∞h
225	B₂⁺	Boron diatomic cation	²Π	D_∞h
226	BAl	Boron Aluminum	³Σ	C_∞v
227	BGa	Boron Gallium	³Σ	C_∞v
228	AlGa	Aluminum Gallium	³Σ	C_∞v
229	AlGa	Aluminum Gallium	¹Σ	C_∞v
230	Ga₂	Gallium diatomic	³P_iu
231	HBBH	Diborane(2)	³Σ_G	D_∞h
232	LiBH₄	Lithium borohydride	¹A₁	C_3v
233	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
234	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
235	B₂H₆	Diborane	¹A_g	D_2h
236	B₂H₆⁺	Diborane cation
237	Al₂H₆	dialane	¹A_G	D_2h
238	Ga₂H₆	digallane	¹A_G	D_2h
239	LiC	Lithium Carbide	⁴Σ	C_∞v
240	BeC	Beryllium Carbide	³Σ^-	C_∞v
241	BeC	Beryllium Carbide
242	BC	boron monocarbide	⁴Σ^-	C_∞v
243	AlC	Aluminum carbide	⁴Σ	C_∞v
244	BSi	Boron silicide	⁴Σ	C_∞v
245	BSi	Boron silicide	²Σ	C_∞v
246	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
247	C₂	Carbon diatomic	³Σ_g^-
248	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
249	SiC	silicon monocarbide	³Σ	C_∞v
250	SiC	silicon monocarbide	¹Σ	C_∞v
251	GeC	Germanium monocarbide	¹Σ	C_∞v
252	GeC	Germanium monocarbide
253	SiGe	Silicon Germanium
254	Ge₂	Germanium diatomic	³Σ_g	D_∞h
255	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
256	C₂H	Ethynyl radical	²Σ	C_∞v
257	C₂H^-	Ethynyl anion	¹Σ	C_∞v
258	C₂H₂	Acetylene	¹Σ_g	D_∞h
259	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
260	C₂H₂⁺	acetylene cation
261	CCH₂	vinylidene	³B₂	C_2v
262	H₂CC^-	vinylidene anion
263	HCCH^-	acetylene anion
264	HCCH^-	acetylene anion
265	Si₂H₂	disilyne
266	Si₂H₂	disilyne
267	Si₂H₂	disilyne
268	Si₂H₂	disilyne
269	CH₃Li	methyl lithium	¹A₁	C_3v
270	CH₂BH	methyleneborane	¹A₁	C_2v
271	C₂H₃	vinyl	²A^'	C_s
272	C₂H₃^-	vinyl anion	¹A^'	C_s
273	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
274	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
275	C₂H₄	Ethylene	¹A_g	D_2h
276	C₂H₄^-	Ethylene anion	²A_g	C_2h
277	C₂H₄⁺	Ethylene cation	²B₃	D₂
278	Si₂H₄	Disilene
279	Si₂H₄	Disilene
280	Si₂H₄	Disilene
281	CH₃BH₂	methylborane	¹A^'	C_s
282	C₂H₅	Ethyl radical	²A^'	C_s
283	C₂H₅^-	Ethyl anion	¹A^'	C_s
284	C₂H₆	Ethane	¹A_1g	D_3d
285	C₂H₆	Ethane	¹A₁^'	D_3h
286	C₂H₆⁺	ethane cation	²B_g	C_2h
287	C₂H₆⁺	ethane cation	²A_g	C_i
288	Si₂H₆	disilane	¹E_u	D_3d
289	GeH₃CH₃	methyl germane	¹A₁	C_3v
290	C₂H₇⁺	Ethane, protonated	¹A	C₂
291	LiN	Lithium Nitride	³Σ	C_∞v
292	LiP	Lithium monophosphide
293	LiP	Lithium monophosphide
294	BeN	Beryllium mononitride	⁴Σ	C_∞v
295	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
296	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
297	MgN	Magnesium Nitride
298	MgN	Magnesium Nitride
299	BP	Boron monophosphide	³Π	C_∞v
300	BP	Boron monophosphide	¹Σ	C_∞v
301	AlP	Aluminum monophosphide	³Σ	C_∞v
302	AlP	Aluminum monophosphide	³Π	C_∞v
303	AlP	Aluminum monophosphide	¹Σ	C_∞v
304	GaN	Gallium mononitride	³Π	C_∞v
305	GaN	Gallium mononitride	¹Σ	C_∞v
306	GaP	Gallium monophosphide	³Σ	C_∞v
307	GaP	Gallium monophosphide	¹Σ	C_∞v
308	GaAs	Gallium arsenide	³Π
309	GaAs	Gallium arsenide	¹Σ
310	BN	boron nitride	³Π	C_∞v
311	BN	boron nitride	¹Σ	C_∞v
312	CN	Cyano radical	²Σ	C_∞v
313	CN^-	cyanide anion	¹Σ	C_∞v
314	SiP	Silicon monophosphide	²Π	C_∞v
315	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
316	N₂	Nitrogen diatomic
317	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
318	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
319	PN	Phosphorus mononitride	¹Σ	C_∞v
320	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
321	AsN	Arsenic mononitride	¹Σ	C_∞v
322	AsP	Arsenic monophosphide	¹Σ	C_∞v
323	HCN	Hydrogen cyanide	¹Σ	C_∞v
324	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
325	HNC⁺	hydrogen isocyanide cation
326	HCP⁺	Phosphaethyne cation
327	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
328	LiNH₂	lithium amide
329	HBNH	Boranimine	¹Σ	C_∞v
330	CNH₂	Aminomethylidyne radical	²B₂	C_2v
331	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
332	HCNH	methyleneazane	²A^'	CS cis
333	HCNH	methyleneazane	²A^'	CS trans
334	H₂NN	Isodiazene
335	N₂H₂	(E)-diazene	¹A_g	C_2h
336	N₂H₂	(Z)-Diazene	¹A₁	C_2v
337	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
338	CH₂NH	Methanimine	¹A^'	C_s
339	CH₂NH⁺	Methanimine cation
340	CHNH₂	aminomethylene
341	CHNH₂⁺	Aminocarbene cation
342	CH₂PH	Phosphaethene	¹A^'	C_s
343	BH₂NH₂	Boranamine
344	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
345	N₂H₄	Hydrazine	¹A	C₂
346	N₂H₄⁺	hydrazine cation	²A_G	C_2h
347	CH₃NH₂	methyl amine	¹A^'	C_s
348	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
349	SiH₃NH₂	Silane, amino
350	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
351	BH₃PH₃	borane phosphine
352	BH₃NH₃	borane ammonia	¹A₁	C_3v
353	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
354	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
355	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
356	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
357	N₂H₇⁺	ammonia ammonium dimer
358	LiO	lithium oxide	²Σ	C_∞v
359	LiS	Lithium monosulfide	²Π	C_∞v
360	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
361	NaO	sodium monoxide	²Σ	C_∞v
362	NaS	Sodium sulfide	²Π	C_∞v
363	LiSe	Lithium monoselenide
364	BeO	beryllium oxide	¹Σ	C_∞v
365	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
366	BO	boron monoxide	²Σ	C_∞v
367	ScO	Scandium monoxide	²Σ	C_∞v
368	GaO	Gallium monoxide	²Σ	C_∞v
369	GaS	Gallium monosulfide
370	CO	Carbon monoxide	¹Σ	C_∞v
371	CO	Carbon monoxide	³Π	C_∞v
372	CO^-	carbon monoxide anion	²Π	C_∞v
373	CO⁺	carbon monoxide cation	²Σ	C_∞v
374	SiO	Silicon monoxide	¹Σ	C_∞v
375	SiS	silicon monosulfide	¹Σ	C_∞v
376	TiO	Titanium monoxide	³Δ	C_∞v
377	CSe	Carbon monoselenide	¹Σ	C_∞v
378	GeO	Germanium monoxide	¹Σ	C_∞v
379	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
380	GeS	Germanium monosulfide	¹Σ	C_∞v
381	SiSe	Silicon Monoselenide
382	SiSe⁺	Silicon Monoselenide cation
383	GeSe	Germanium monoselenide
384	NO	Nitric oxide	²Π	C_∞v
385	NO^-	nitric oxide anion	³Σ	C_∞v
386	NO⁺	nitric oxide cation	¹Σ	C_∞v
387	NS	Mononitrogen monosulfide	²Π	C_∞v
388	NS^-	nitrogen sulfide anion	³Σ	C_∞v
389	PO	Phosphorus monoxide	²Π	C_∞v
390	PS	phosphorus sulfide	²Σ	C_∞v
391	VO	Vanadium monoxide	⁴Σ^-
392	NSe	Nitrogen monoselenide	²Π	C_∞v
393	AsS	Arsenic monosulfide	²Π	C_∞v
394	PSe	Phosphorus monoselenide	²Π	C_∞v
395	AsSe	Arsenic monoselenide	²Π	C_∞v
396	O₂	Oxygen diatomic	³Σ_g	D_∞h
397	O₂	Oxygen diatomic	¹Δ_g	D_∞h
398	O₂^-	oxygen diatomic anion	²Π	D_∞h
399	O₂^--	dioxygen dianion
400	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
401	SO	Sulfur monoxide	³Σ	C_∞v
402	SO	Sulfur monoxide	¹Σ	C_∞v
403	SO⁺	sulfur monoxide cation	²Π	C_∞v
404	S₂	Sulfur diatomic	³Σ_g	D_∞h
405	SeO	Selenium monoxide	³Σ	C_∞v
406	Se₂	Selenium diatomic	³Σ_g	D_∞h
407	LiOH	lithium hydroxide	¹Σ	C_∞v
408	BeOH	beryllium monohydroxide	²A^'	C_s
409	BeOH	beryllium monohydroxide	²Σ	C_∞v
410	HBO	Boron hydride oxide	¹Σ	C_∞v
411	HBS	hydrogen boron sulfide	¹Σ	C_∞v
412	COH	Hydroxymethylidyne
413	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
414	HCO	Formyl radical	²A^'	C_s
415	HCO^-	formyl anion	¹A^'	C_s
416	HCO⁺	Formyl cation	¹Σ	C_∞v
417	HNO	Nitrosyl hydride	¹A^'	C_s
418	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
419	NOH	Hydroxyimidogen	³A^"	C_s
420	NOH⁺	O-protonated nitric oxide	²A^'	C_s
421	HNS^-	Sulfur imide anion	²A	C_s
422	HO₂	Hydroperoxy radical	²A^"	C_s
423	HO₂⁺	Hydroperoxy cation	³A^"	C_s
424	HSO⁺	Sulfur Monoxide, S-protonated
425	SOH	Sulfur Hydroxide
426	SOH⁺	Sulfur Monoxide, protonated
427	HS₂	Thiosulfeno radical	²A^"	C_s
428	H₂CO	Formaldehyde	¹A₁	C_2v
429	H₂CO^-	formaldehyde anion	²A^'	C_s
430	H₂CO^-	formaldehyde anion
431	H₂CO⁺	formaldehyde cation	²B₂	C_2v
432	HOCH	hydroxycarbene	¹A^'	CS trans
433	HOCH	hydroxycarbene	¹A^'	CS cis
434	H₂CS	Thioformaldehyde	¹A₁	C_2v
435	H₂CS^-	thioformaldehyde anion
436	H₂CS^-	thioformaldehyde anion
437	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
438	H₂CSe	Selenoformaldehyde
439	H₂NO	nitroxide	²B₁	C_2v
440	H₂NO	nitroxide	²A^'	C_s
441	H₂O₂	Hydrogen peroxide	¹A	C₂
442	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
443	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
444	H₂OO	water oxide
445	HOSH	hydrogen thioperoxide
446	H₂S₂	Disulfane	¹A	C₂
447	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
448	H₂Se₂	hydrogen diselenide
449	CH₂OH	Hydroxymethyl radical	²A	C₁
450	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
451	CH₃O^-	methoxy anion	¹A₁	C_3v
452	CH₃O⁺	Methoxy cation	³A₁	C_3v
453	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
454	NH₂OH	hydroxylamine	¹A^'	C_s
455	NH₂OH⁺	Hydroxylamine cation
456	NH₃O	Ammonia Oxide	¹A₁	C_3v
457	H₂POH	Phosphinous acid	¹A₁^'	CS trans
458	H₂POH	Phosphinous acid	¹A₁^'	CS cis
459	H₃PO	Phosphine oxide	¹A₁	C_3v
460	NH₂SH	Thiohydroxylamine
461	NH₂SH	Thiohydroxylamine
462	NH₃S	sulfidoazane
463	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
464	CH₃OH	Methyl alcohol	¹A^'	C_s
465	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
466	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
467	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
468	CH₃OH⁺	Methyl alcohol cation	²A	C₁
469	CH₃SH	Methanethiol	¹A^'	C_s
470	CH₃SH⁺	Methanethiol cation	²A^"	C_s
471	SiH₃OH	silanol
472	NH₂OH₂⁺	protonated hydroxylamine
473	NH₃OH⁺	N-protonated hydroxylamine
474	H₂OH₂O	water dimer	¹A^'	C_s
475	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
476	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
477	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
478	LiF	lithium fluoride	¹Σ	C_∞v
479	LiCl	lithium chloride	¹Σ	C_∞v
480	NaF	sodium fluoride	¹Σ	C_∞v
481	NaF⁺	sodium fluoride cation	²Σ	C_∞v
482	NaCl	Sodium Chloride	¹Σ	C_∞v
483	LiBr	Lithium Bromide	¹Σ	C_∞v
484	LiF⁺	lithium fluoride cation	²Π	C_∞v
485	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
486	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
487	TiCl	Titanium Monochloride	⁴Σ	C_∞v
488	ZnF	Zinc monofluoride	²Σ	C_∞v
489	BF	Boron monofluoride	¹Σ	C_∞v
490	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
491	AlCl	Aluminum monochloride	¹Σ	C_∞v
492	ScF	Scandium monofluoride	¹Σ	C_∞v
493	BBr	Boron monobromide	¹Σ	C_∞v
494	GaF	Gallium monofluoride	¹Σ	C_∞v
495	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
496	AlBr	Aluminum monobromide
497	GaCl	Gallium monochloride	¹Σ_G	C_∞v
498	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
499	GaBr	Gallium monobromide
500	CF	Fluoromethylidyne	²Π	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

CuH

Copper monohydride

¹Σ

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

100

CH₂D₂

methane-d2

¹A₁

C_2v

101

CH₃D

methane-d

¹A₁

C_3v

102

CH₄

Methane

¹A₁

T_d

103

CH₄^-

Methane anion

²A₁

T_d

104

CH₄^-

Methane anion

²A₁

C_3v

105

CHD₃

methane-d3

¹A₁

C_3v

106

SiH₂D₂

silane-d2

107

SiH₄

Silane

¹A₁

T_d

108

GeH₄

Germane

¹A₁

T_d

109

SiH₅⁺

Silane, protonated

110

Nitrogen atom

⁴S

K_h

111

Nitrogen atom

²D

K_h

112

N⁺

Nitrogen atom cation

³P

K_h

113

Phosphorus atom

⁴S

K_h

114

Vanadium atom

⁴F

K_h

115

V⁺

Vanadium atom cation

⁵D

K_h

116

Arsenic atomic

⁴S

K_h

117

As^-

Arsenic anion

³P

K_h

118

As⁺

Arsenic cation

³P

K_h

119

phosphorus monohydride

³Σ^-

C_∞v

120

AsH

Arsenic monohydride

³Σ

C_∞v

121

AsH

Arsenic monohydride

¹Σ

C_∞v

122

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

123

NH₂

Amino radical

²B₁

C_2v

124

NH₂⁺

Amino cation

³B₁

C_2v

125

NH₂⁺

Amino cation

¹A₁

C_2v

126

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

127

NH₃

Ammonia

¹A₁

C_3v

128

NH₃^-

Ammonia anion

²A₁

C_3v

129

NH₃⁺

ammonia cation

²A₂^"

D_3h

130

PH₃

Phosphine

¹A₁

C_3v

131

PH₃⁺

Phosphine cation

²A₁

C_3v

132

AsH₃

Arsine

¹A₁

C_3v

133

AsH₃⁺

Arsine cation

²A₁

C_3v

134

AsH₄⁺

Arsonium

135

NH₄

Ammonium radical

136

NH₄⁺

ammonium cation

¹A₁

T_d

137

PH₄

Phosphoranyl radical

138

PH₄⁺

phosphonium cation

139

Oxygen atom

³S

K_h

140

O⁺

Oxygen atom cation

⁴S

K_h

141

Sulfur atom

³P

K_h

142

Sulfur atom

143

S^-

Sulfur atom anion

²P

K_h

144

S⁺

Sulfur atom cation

⁴S

K_h

145

Selenium atom

³P

K_h

146

Se^-

Selenium atom anion

²P

K_h

147

Se⁺

Selenium atom cation

⁴S

K_h

148

Hydroxyl radical

²Π

C_∞v

149

OH^-

hydroxide anion

¹Σ

C_∞v

150

OH⁺

hydoxyl cation

³Σ

C_∞v

151

Mercapto radical

²Π

C_∞v

152

HS^-

mercapto anion

¹Σ

C_∞v

153

HS⁺

sulfur monohydride cation

³Σ

C_∞v

154

CrH

Chromium hydride

⁶Σ

C_∞v

155

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

156

HSe

Selenium monohydride

²Π

C_∞v

157

HSe^-

selenium monohydride anion

¹Σ

C_∞v

158

HSe⁺

selenium monohydride cation

³Σ

C_∞v

159

H₂O

Water

¹A₁

C_2v

160

H₂O^-

water anion

²A₁

C_2v

161

H₂O^-

water anion

²A^'

C_s

162

H₂O⁺

water cation

²B₁

C_2v

163

HDO

Water-d1

¹A₁

C_2v

164

H₂S

Hydrogen sulfide

¹A₁

C_2v

165

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

166

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

167

H₂Se

Hydrogen selenide

¹A₁

C_2v

168

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

169

H₃O⁺

hydronium cation

¹A₁

C_3v

170

H₃S⁺

Sulfonium cation

¹A₁

C_3v

171

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

172

Fluorine atom

²P

K_h

173

F^-

Fluorine atom anion

¹S

K_h

174

F⁺

Fluorine atom cation

³S

K_h

175

F⁺

Fluorine atom cation

¹D

K_h

176

Chlorine atom

²P

K_h

177

Cl^-

Chlorine atom anion

¹S

K_h

178

Cl⁺

Chlorine atom cation

³P

K_h

179

Cl⁺

Chlorine atom cation

¹D

K_h

180

Bromine atom

²P

K_h

181

Br^-

Bromine atom anion

¹S

K_h

182

Br⁺

Bromine atom cation

³P

K_h

183

Hydrogen fluoride

¹Σ

C_∞v

184

HF^-

hydrogen fluoride anion

²Σ

C_∞v

185

HF⁺

hydrogen fluoride cation

²Π

C_∞v

186

HCl

Hydrogen chloride

¹Σ

C_∞v

187

HCl^-

hydrogen chloride anion

²Σ

C_∞v

188

HCl⁺

hydrogen chloride cation

²Π

C_∞v

189

HBr

hydrogen bromide

¹Σ

C_∞v

190

HBr^-

hydrogen bromide anion

²Σ

C_∞v

191

HBr⁺

hydrogen bromide cation

²Π

C_∞v

192

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

193

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

194

Neon atom

¹S

K_h

195

Neon atom

196

Ne⁺

Neon atom cation

²P

K_h

197

Argon atom

¹S

K_h

198

Krypton atom

¹S

K_h

199

Kr⁺

Krypton cation

²P

K_h

200

HeLi⁺

Helium Lithium cation

201

NeH

neon hydrogen

²Σ

C_∞v

202

ArH⁺

Argon hydride cation

¹Σ

C_∞v

203

KrH⁺

Protonated Krypton

¹Σ

C_∞v

204

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

205

Li₂

Lithium diatomic

¹Σ_g

D_∞v

206

NaLi

lithium sodium

¹Σ

C_∞v

207

Na₂

Sodium diatomic

¹Σ_g

D_∞h

208

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

209

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

210

LiBe

Lithium Beryllium

²Σ

C_∞v

211

LiMg

Lithium magnesium

²Σ

C_∞v

212

NaBe

Sodium Beryllium

²Σ

C_∞v

213

NaMg

Sodium Magnesium

²Σ

C_∞v

214

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

215

Be₂

Beryllium diatomic

³Π_g

D_∞h

216

BeMg

Beryllium Magnesium

¹Σ

C_∞v

217

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

218

LiB

Lithium boride

³Π

C_∞v

219

LiAl

Lithium Aluminum

220

NaAl

Sodium aluminum

¹Σ

C_∞v

221

BeB

Beryllium monoboride

²Π

C_∞v

222

B₂

Boron diatomic

³Σ_g

D_∞h

223

B₂

Boron diatomic

¹Σ_g

D_∞h

224

B₂

Boron diatomic

⁵Σ_u

D_∞h

225

B₂⁺

Boron diatomic cation

²Π

D_∞h

226

BAl

Boron Aluminum

³Σ

C_∞v

227

BGa

Boron Gallium

³Σ

C_∞v

228

AlGa

Aluminum Gallium

³Σ

C_∞v

229

AlGa

Aluminum Gallium

¹Σ

C_∞v

230

Ga₂

Gallium diatomic

³P_iu

231

HBBH

Diborane(2)

³Σ_G

D_∞h

232

LiBH₄

Lithium borohydride

¹A₁

C_3v

233

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

234

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

235

B₂H₆

Diborane

¹A_g

D_2h

236

B₂H₆⁺

Diborane cation

237

Al₂H₆

dialane

¹A_G

D_2h

238

Ga₂H₆

digallane

¹A_G

D_2h

239

LiC

Lithium Carbide

⁴Σ

C_∞v

240

BeC

Beryllium Carbide

³Σ^-

C_∞v

241

BeC

Beryllium Carbide

242

boron monocarbide

⁴Σ^-

C_∞v

243

AlC

Aluminum carbide

⁴Σ

C_∞v

244

BSi

Boron silicide

⁴Σ

C_∞v

245

BSi

Boron silicide

²Σ

C_∞v

246

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

247

C₂

Carbon diatomic

³Σ_g^-

248

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

249

SiC

silicon monocarbide

³Σ

C_∞v

250

SiC

silicon monocarbide

¹Σ

C_∞v

251

GeC

Germanium monocarbide

¹Σ

C_∞v

252

GeC

Germanium monocarbide

253

SiGe

Silicon Germanium

254

Ge₂

Germanium diatomic

³Σ_g

D_∞h

255

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

256

C₂H

Ethynyl radical

²Σ

C_∞v

257

C₂H^-

Ethynyl anion

¹Σ

C_∞v

258

C₂H₂

Acetylene

¹Σ_g

D_∞h

259

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

260

C₂H₂⁺

acetylene cation

261

CCH₂

vinylidene

³B₂

C_2v

262

H₂CC^-

vinylidene anion

263

HCCH^-

acetylene anion

264

HCCH^-

acetylene anion

265

Si₂H₂

disilyne

266

Si₂H₂

disilyne

267

Si₂H₂

disilyne

268

Si₂H₂

disilyne

269

CH₃Li

methyl lithium

¹A₁

C_3v

270

CH₂BH

methyleneborane

¹A₁

C_2v

271

C₂H₃

vinyl

²A^'

C_s

272

C₂H₃^-

vinyl anion

¹A^'

C_s

273

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

274

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

275

C₂H₄

Ethylene

¹A_g

D_2h

276

C₂H₄^-

Ethylene anion

²A_g

C_2h

277

C₂H₄⁺

Ethylene cation

²B₃

D₂

278

Si₂H₄

Disilene

279

Si₂H₄

Disilene

280

Si₂H₄

Disilene

281

CH₃BH₂

methylborane

¹A^'

C_s

282

C₂H₅

Ethyl radical

²A^'

C_s

283

C₂H₅^-

Ethyl anion

¹A^'

C_s

284

C₂H₆

Ethane

¹A_1g

D_3d

285

C₂H₆

Ethane

¹A₁^'

D_3h

286

C₂H₆⁺

ethane cation

²B_g

C_2h

287

C₂H₆⁺

ethane cation

²A_g

C_i

288

Si₂H₆

disilane

¹E_u

D_3d

289

GeH₃CH₃

methyl germane

¹A₁

C_3v

290

C₂H₇⁺

Ethane, protonated

¹A

C₂

291

LiN

Lithium Nitride

³Σ

C_∞v

292

LiP

Lithium monophosphide

293

LiP

Lithium monophosphide

294

BeN

Beryllium mononitride

⁴Σ

C_∞v

295

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

296

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

297

MgN

Magnesium Nitride

298

MgN

Magnesium Nitride

299

Boron monophosphide

³Π

C_∞v

300

Boron monophosphide

¹Σ

C_∞v

301

AlP

Aluminum monophosphide

³Σ

C_∞v

302

AlP

Aluminum monophosphide

³Π

C_∞v

303

AlP

Aluminum monophosphide

¹Σ

C_∞v

304

GaN

Gallium mononitride

³Π

C_∞v

305

GaN

Gallium mononitride

¹Σ

C_∞v

306

GaP

Gallium monophosphide

³Σ

C_∞v

307

GaP

Gallium monophosphide

¹Σ

C_∞v

308

GaAs

Gallium arsenide

³Π

309

GaAs

Gallium arsenide

¹Σ

310

boron nitride

³Π

C_∞v

311

boron nitride

¹Σ

C_∞v

312

Cyano radical

²Σ

C_∞v

313

CN^-

cyanide anion

¹Σ

C_∞v

314

SiP

Silicon monophosphide

²Π

C_∞v

315

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

316

N₂

Nitrogen diatomic

317

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

318

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

319

Phosphorus mononitride

¹Σ

C_∞v

320

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

321

AsN

Arsenic mononitride

¹Σ

C_∞v

322

AsP

Arsenic monophosphide

¹Σ

C_∞v

323

HCN

Hydrogen cyanide

¹Σ

C_∞v

324

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

325

HNC⁺

hydrogen isocyanide cation

326

HCP⁺

Phosphaethyne cation

327

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

328

LiNH₂

lithium amide

329

HBNH

Boranimine

¹Σ

C_∞v

330

CNH₂

Aminomethylidyne radical

²B₂

C_2v

331

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

332

HCNH

methyleneazane

²A^'

CS cis

333

HCNH

methyleneazane

²A^'

CS trans

334

H₂NN

Isodiazene

335

N₂H₂

(E)-diazene

¹A_g

C_2h

336

N₂H₂

(Z)-Diazene

¹A₁

C_2v

337

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

338

CH₂NH

Methanimine

¹A^'

C_s

339

CH₂NH⁺

Methanimine cation

340

CHNH₂

aminomethylene

341

CHNH₂⁺

Aminocarbene cation

342

CH₂PH

Phosphaethene

¹A^'

C_s

343

BH₂NH₂

Boranamine

344

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

345

N₂H₄

Hydrazine

¹A

C₂

346

N₂H₄⁺

hydrazine cation

²A_G

C_2h

347

CH₃NH₂

methyl amine

¹A^'

C_s

348

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

349

SiH₃NH₂

Silane, amino

350

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

351

BH₃PH₃

borane phosphine

352

BH₃NH₃

borane ammonia

¹A₁

C_3v

353

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

354

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

355

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

356

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

357

N₂H₇⁺

ammonia ammonium dimer

358

LiO

lithium oxide

²Σ

C_∞v

359

LiS

Lithium monosulfide

²Π

C_∞v

360

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

361

NaO

sodium monoxide

²Σ

C_∞v

362

NaS

Sodium sulfide

²Π

C_∞v

363

LiSe

Lithium monoselenide

364

BeO

beryllium oxide

¹Σ

C_∞v

365

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

366

boron monoxide

²Σ

C_∞v

367

ScO

Scandium monoxide

²Σ

C_∞v

368

GaO

Gallium monoxide

²Σ

C_∞v

369

GaS

Gallium monosulfide

370

Carbon monoxide

¹Σ

C_∞v

371

Carbon monoxide

³Π

C_∞v

372

CO^-

carbon monoxide anion

²Π

C_∞v

373

CO⁺

carbon monoxide cation

²Σ

C_∞v

374

SiO

Silicon monoxide

¹Σ

C_∞v

375

SiS

silicon monosulfide

¹Σ

C_∞v

376

TiO

Titanium monoxide

³Δ

C_∞v

377

CSe

Carbon monoselenide

¹Σ

C_∞v

378

GeO

Germanium monoxide

¹Σ

C_∞v

379

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

380

GeS

Germanium monosulfide

¹Σ

C_∞v

381

SiSe

Silicon Monoselenide

382

SiSe⁺

Silicon Monoselenide cation

383

GeSe

Germanium monoselenide

384

Nitric oxide

²Π

C_∞v

385

NO^-

nitric oxide anion

³Σ

C_∞v

386

NO⁺

nitric oxide cation

¹Σ

C_∞v

387

Mononitrogen monosulfide

²Π

C_∞v

388

NS^-

nitrogen sulfide anion

³Σ

C_∞v

389

Phosphorus monoxide

²Π

C_∞v

390

phosphorus sulfide

²Σ

C_∞v

391

Vanadium monoxide

⁴Σ^-

392

NSe

Nitrogen monoselenide

²Π

C_∞v

393

AsS

Arsenic monosulfide

²Π

C_∞v

394

PSe

Phosphorus monoselenide

²Π

C_∞v

395

AsSe

Arsenic monoselenide

²Π

C_∞v

396

O₂

Oxygen diatomic

³Σ_g

D_∞h

397

O₂

Oxygen diatomic

¹Δ_g

D_∞h

398

O₂^-

oxygen diatomic anion

²Π

D_∞h

399

O₂^--

dioxygen dianion

400

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

401

Sulfur monoxide

³Σ

C_∞v

402

Sulfur monoxide

¹Σ

C_∞v

403

SO⁺

sulfur monoxide cation

²Π

C_∞v

404

S₂

Sulfur diatomic

³Σ_g

D_∞h

405

SeO

Selenium monoxide

³Σ

C_∞v

406

Se₂

Selenium diatomic

³Σ_g

D_∞h

407

LiOH

lithium hydroxide

¹Σ

C_∞v

408

BeOH

beryllium monohydroxide

²A^'

C_s

409

BeOH

beryllium monohydroxide

²Σ

C_∞v

410

HBO

Boron hydride oxide

¹Σ

C_∞v

411

HBS

hydrogen boron sulfide

¹Σ

C_∞v

412

COH

Hydroxymethylidyne

413

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

414

HCO

Formyl radical

²A^'

C_s

415

HCO^-

formyl anion

¹A^'

C_s

416

HCO⁺

Formyl cation

¹Σ

C_∞v

417

HNO

Nitrosyl hydride

¹A^'

C_s

418

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

419

NOH

Hydroxyimidogen

³A^"

C_s

420

NOH⁺

O-protonated nitric oxide

²A^'

C_s

421

HNS^-

Sulfur imide anion

²A

C_s

422

HO₂

Hydroperoxy radical

²A^"

C_s

423

HO₂⁺

Hydroperoxy cation

³A^"

C_s

424

HSO⁺

Sulfur Monoxide, S-protonated

425

SOH

Sulfur Hydroxide

426

SOH⁺

Sulfur Monoxide, protonated

427

HS₂

Thiosulfeno radical

²A^"

C_s

428

H₂CO

Formaldehyde

¹A₁

C_2v

429

H₂CO^-

formaldehyde anion

²A^'

C_s

430

H₂CO^-

formaldehyde anion

431

H₂CO⁺

formaldehyde cation

²B₂

C_2v

432

HOCH

hydroxycarbene

¹A^'

CS trans

433

HOCH

hydroxycarbene

¹A^'

CS cis

434

H₂CS

Thioformaldehyde

¹A₁

C_2v

435

H₂CS^-

thioformaldehyde anion

436

H₂CS^-

thioformaldehyde anion

437

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

438

H₂CSe

Selenoformaldehyde

439

H₂NO

nitroxide

²B₁

C_2v

440

H₂NO

nitroxide

²A^'

C_s

441

H₂O₂

Hydrogen peroxide

¹A

C₂

442

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

443

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

444

H₂OO

water oxide

445

HOSH

hydrogen thioperoxide

446

H₂S₂

Disulfane

¹A

C₂

447

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

448

H₂Se₂

hydrogen diselenide

449

CH₂OH

Hydroxymethyl radical

²A

C₁

450

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

451

CH₃O^-

methoxy anion

¹A₁

C_3v

452

CH₃O⁺

Methoxy cation

³A₁

C_3v

453

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

454

NH₂OH

hydroxylamine

¹A^'

C_s

455

NH₂OH⁺

Hydroxylamine cation

456

NH₃O

Ammonia Oxide

¹A₁

C_3v

457

H₂POH

Phosphinous acid

¹A₁^'

CS trans

458

H₂POH

Phosphinous acid

¹A₁^'

CS cis

459

H₃PO

Phosphine oxide

¹A₁

C_3v

460

NH₂SH

Thiohydroxylamine

461

NH₂SH

Thiohydroxylamine

462

NH₃S

sulfidoazane

463

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

464

CH₃OH

Methyl alcohol

¹A^'

C_s

465

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

466

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

467

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

468

CH₃OH⁺

Methyl alcohol cation

²A

C₁

469

CH₃SH

Methanethiol

¹A^'

C_s

470

CH₃SH⁺

Methanethiol cation

²A^"

C_s

471

SiH₃OH

silanol

472

NH₂OH₂⁺

protonated hydroxylamine

473

NH₃OH⁺

N-protonated hydroxylamine

474

H₂OH₂O

water dimer

¹A^'

C_s

475

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

476

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

477

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

478

LiF

lithium fluoride

¹Σ

C_∞v

479

LiCl

lithium chloride

¹Σ

C_∞v

480

NaF

sodium fluoride

¹Σ

C_∞v

481

NaF⁺

sodium fluoride cation

²Σ

C_∞v

482

NaCl

Sodium Chloride

¹Σ

C_∞v

483

LiBr

Lithium Bromide

¹Σ

C_∞v

484

LiF⁺

lithium fluoride cation

²Π

C_∞v

485

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

486

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

487

TiCl

Titanium Monochloride

⁴Σ

C_∞v

488

ZnF

Zinc monofluoride

²Σ

C_∞v

489

Boron monofluoride

¹Σ

C_∞v

490

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

491

AlCl

Aluminum monochloride

¹Σ

C_∞v

492

ScF

Scandium monofluoride

¹Σ

C_∞v

493

BBr

Boron monobromide

¹Σ

C_∞v

494

GaF

Gallium monofluoride

¹Σ

C_∞v

495

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

496

AlBr

Aluminum monobromide

497

GaCl

Gallium monochloride

¹Σ_G

C_∞v

498

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

499

GaBr

Gallium monobromide

500

Fluoromethylidyne

²Π

C_∞v

501

SiF

silicon monofluoride

²Π

C_∞v

502

SiF^-

silicon monofluoride anion

³Σ

C_∞v

503

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

504

SiCl

Clorosilylidyne

²Π

C_∞v

505

CBr

Carbon monobromide

²Π

C_∞v

506

GeF

Germanium monofluoride

²Π

C_∞v

507

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

508

GeCl

Germanium monochloride

²Π

C_∞v

509

GeCl⁺

Germanium monochloride cation

510

SiBr

Silicon monobromide

²Π

C_∞v

511

SiBr⁺

Silicon monobromide cation

512

NCl

nitrogen monochloride

³Σ

C_∞v

513

AsF

Arsenic monofluoride

³Σ

C_∞v

514

AsF

Arsenic monofluoride

¹Δ

C_∞v

515

NBr

nitrogen monobromide

³Σ^-

C_∞v

516

AsCl

Arsenic monochloride

³Σ

C_∞v

517

PBr

Phosphorus monobromide

518

Oxygen monofluoride

²Π

C_∞v

519

ClO

Monochlorine monoxide

²Π

C_∞v

520

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

521

Monosulfur monofluoride

²Π

C_∞v

522

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

523

SCl

sulfur monochloride

²Π

C_∞v

524

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

525

BrO

Bromine monoxide

²Π

C_∞v

526

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

527

BrO⁺

Bromine monoxide cation

528

SeF

Selenium monofluoride

²Π

C_∞v

529

SBr

Sulfur monobromide radical

530

SBr⁺

Sulfur monobromide cation

531

SeCl

Selenium monochloride

²Π

C_∞v

532

SeBr

Selenium monobromide

533

BrCl

Bromine monochloride

¹Σ

C_∞v

534

F₂

Fluorine diatomic

¹Σ_g

D_∞h

535

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

536

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

537

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

538

ClF⁺

clorine monofluoride cation

²Π

C_∞v

539

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

540

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

541

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

542

BrF

Bromine monofluoride

¹Σ

C_∞v

543

Br₂

Bromine diatomic

¹Σ_g

D_∞h

544

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

545

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

546

HCF

Fluoromethylene

¹A^'

C_s

547

HCF

Fluoromethylene

³A^"

C_s

548

HCCl

Chloromethylene

¹A^'

C_s

549

HCCl

Chloromethylene

³A^"

C_s

550

HSiF

fluorosilylene

551

HSiCl

Chlorosilylene

552

HSiBr

monobromosilylene

553

CHBr

bromomethylene

¹A^'

C_s

554

CHBr

bromomethylene

³A^"

C_s

555

HOF

Hypofluorous acid

¹A^'

C_s

556

HOCl

hypochlorous acid

¹A^'

C_s

557

HOCl⁺

hypochlorous acid cation

558

HOBr

Hypobromous acid

¹A^'

C_s

559

HOBr⁺

Hypobromous acid cation

²A^"

C_s

560

F₂H⁺

Fluorine, protonated

¹A^'

C_s

561

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

562

ClFH⁺

Chlorine fluoride, F-protonated

563

FClH⁺

Chlorine fluoride, Cl-protonated

564

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

565

CH₂Br

bromomethyl radical

²A^'

C_s

566

CH₂Br

bromomethyl radical

567

CH₂F

fluoromethyl radical

²A

C_s

568

CH₂F⁺

fluoromethyl cation

569

CH₂Cl⁺

chloromethyl cation

570

CH₂Cl

chloromethyl radical

²A^'

C_s

571

CH₂Cl

chloromethyl radical

²B₁

C_2v

572

NH₂Cl

chloramine

¹A^'

C_s

573

CH₃F⁺

methyl fluoride cation

574

CD₃F

methylfluoride-d3

¹A₁

C_3v

575

CH₃F

Methyl fluoride

¹A₁

C_3v

576

CD₃Cl

methyl chloride d3

¹A₁

C_3v

577

CH₃Cl

Methyl chloride

¹A₁

C_3v

578

CH₃Cl⁺

Methyl chloride cation

579

SiH₃F

monofluorosilane

¹A₁

C_3v

580

SiH₃Cl

chlorosilane

¹A₁

C₁

581

CH₃Br

methyl bromide

¹A₁

C_3v

582

GeH₃F

monofluorogermane

583

GeH₃Cl

monochlorogermane

584

SiH₃Br

bromosilane

¹A₁

C_3v

585

NH₃Cl⁺

protonated monochloroammonia

586

CH₃ClH⁺

methyl chloride, protonated

587

NH₄Cl

Ammonium chloride

588

LiNe⁺

Lithium Neon cation

589

Ne₂

Neon diatomic

¹Σ_g

D_∞h

590

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

591

Ar₂

Argon diatomic

¹S_g

D_∞h

592

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

593

Li₃

Lithium trimer

²B₂

C_2v

594

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

595

C₃

carbon trimer

¹Σ_g

D_∞h

596

C₃

carbon trimer

¹A₁

C_2v

597

SiC₂

Silicon dicarbide

598

C₃H₃

cyclopropenyl radical

²A^'

C_s

599

C₃H₄

cyclopropene

¹A₁

C_2v

600

CH₂CCH₂

allene

¹A₁

D_2d

601

CH₃CCH

propyne

¹A^'

C_3v

602

C₃H₅

Allyl radical

²A₂

C_2v

603

C₃H₅

Allyl radical

²A^"

C_s

604

C₃H₅⁺

Allyl cation

¹A₁

C_2v

605

CH₃CHCH

1-propenyl radical

²A^'

C_s

606

C₃H₆

Cyclopropane

¹A₁^'

D_3h

607

CH₂CHCH₃

Propene

¹A^'

C_s

608

C₃H₇

n-Propyl radical

²A^"

C₁

609

C₃H₇⁺

cyclopropane, protonated

610

CH₃CHCH₃

Isopropyl radical

²A

C₂

611

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

612

C₃H₈

Propane

¹A₁

C_2v

613

Si₃H₈

trisilane

614

LiCN

lithium cyanide

¹Σ

C*V LiCN

615

LiCN

lithium cyanide

¹A^'

C_s

616

LiCN

lithium cyanide

¹Σ

C*V LiNC

617

NaCN

Sodium Cyanide

¹Σ

C_∞v

618

NaCN

Sodium Cyanide

¹A

C_s

619

NaCN

Sodium Cyanide

¹Σ

C_∞v

620

ZnCN

Zinc monocyanide

²Σ

C_∞v

621

ZnNC

Zinc isocyanide

²Σ

C_∞v

622

AlCN

Aluminum monocyanide

623

AlNC

Aluminum isocyanide

624

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

625

CNN

Diazocarbene

626

NCN

Cyanoimidogen

³Σ_g

D_∞h

627

NCN

Cyanoimidogen

¹Σ_g

D_∞h

628

N₃

azide radical

²Π_g

D_∞h

629

N₃⁺

azide cation

³Σ_g

D_∞h

630

N₃⁺

azide cation

³Σ

C_∞v

631

HCCN

cyanomethylene

³A^"

C_s

632

HCCN

cyanomethylene

³Σ

C_∞v

633

HCCN

cyanomethylene

634

HN₃

hydrogen azide

¹A^'

C_s

635

HN₃⁺

Hydrazoic acid cation

636

HNCNH

diiminomethane

¹A

C₂

637

NH₂CN

cyanamide

¹A₁

C_2v

638

HNNNH⁺

1,2-Triazadienium

639

NH₂NN⁺

hydrazoic acid, protonated

640

CH₃CN

Acetonitrile

¹A₁

C_3v

641

CH₃CN^-

acetonitrile anion

²E

C_3v

642

CH₃CN^-

acetonitrile anion

²A^'

C_s

643

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

644

CHNCH₂

2H-Azirine

645

CHNHCH

1H-Azirine

646

H₂CCNH

Ethenimine

647

H₂CNCH

methyleneaminomethylene

648

HCCNH₂

Ethynamine

649

HCNCH₂⁺

2H-Azirine cation

650

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

651

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

652

NH₂CNH⁺

cyanamide, cn protonated

653

NH₃CN⁺

cyanamide, amine protonated

654

CH₂CHNH

vinylazine

²A^"

CS cis

655

CH₂CHNH

vinylazine

²A^"

CS trans

656

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

657

CH₃CHNH

ethanimine

¹A^'

CS NH down

658

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

659

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

660

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

661

CH₃CH₂NH₂

Ethylamine

662

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

663

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

664

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

665

Li₂O

dilithium oxide

¹Σ_g

D_∞h

666

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

667

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

668

Li₂S

dilithium sulfide

¹A₁

C_2v

669

Na₂O

disodium monoxide

¹Σ_g

Linear

670

Na₂O

disodium monoxide

¹A₁

C_2v

671

Na₂S

Sodium sulfide

672

Na₂S

Sodium sulfide

673

LiO₂

Lithium dioxide

674

NaO₂

Sodium superoxide

675

CCO

Dicarbon monoxide

³Σ

C_∞v

676

CCO

Dicarbon monoxide

¹Π

C_∞v

677

NCO

isocyanato radical

²Π

C_∞v

678

N₂O

Nitrous oxide

¹Σ

C_∞v

679

N₂O^-

Nitrous oxide anion

²A^'

C_s

680

NNS

Nitrogen sulfide

¹Σ

C_∞v

681

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

682

CO₂

Carbon dioxide

¹Σ_g

D_∞h

683

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

684

OCS

Carbonyl sulfide

¹Σ

C_∞v

685

CS₂

Carbon disulfide

¹Σ_g

D_∞h

686

CS₂^-

Carbon disulfide anion

²A₁

C_2v

687

TiO₂

Titanium dioxide

¹A₁

C_2v

688

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

689

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

690

OCSe

Carbonyl selenide

¹Σ

C_∞v

691

SCSe

Carbon sulfide selenide

692

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

693

CSe₂

Carbon diselenide

¹A₁

D_∞h

694

NO₂

Nitrogen dioxide

²A₁

C_2v

695

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

696

NSO

sulfinyl amidogen

697

SNO

Nitrogen oxide sulfide

698

AsO₂

Aresenic dioxide

²A₁

C_2v

699

O₃

Ozone

¹A₁

C_s

700

SO₂

Sulfur dioxide

¹A₁

C_2v

701

SSO

Disulfur monoxide

¹A^'

C_s

702

S₃

Sulfur trimer

¹A₁

C_2v

703

S₃

Sulfur trimer

704

S₃^-

Sulfur trimer anion

²B₁

C_2v

705

S₃⁺

Sulfur trimer cation

²B₂

C_2v

706

SeO₂

Selenium dioxide

¹A₁

C_2v

707

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

708

HCCO

ketenyl radical

²Π

C_∞v

709

HCCO

ketenyl radical

²A^"

C_s

710

HCNO

fulminic acid

¹Σ

C_∞v

711

HCNO

fulminic acid

¹A^'

C_s

712

HNCS

Isothiocyanic acid

713

HSCN

thiocyanic acid

¹A^'

C_s

714

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

715

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

716

HCOO

formate neutral radical

²A^'

C_s

717

HOCO

Hydrocarboxyl radical

¹A^'

cis

718

HOCO

Hydrocarboxyl radical

¹A^'

trans

719

O₃H⁺

protonated ozone

¹A^'

C_s

720

O₃H⁺

protonated ozone

721

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

722

C₂H₂O

Oxirene

¹A₁

C_2v

723

CH₂CO

Ketene

¹A₁

C_2v

724

CH₂CS

Thioketene

725

Be(OH)₂

Beryllium hydroxide

726

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

727

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

728

NH₂NO

Nitrosamide

¹A

C₁

729

H₂COO

Dioxymethyl radical

²A^'

C_s

730

H₂COO⁺

dioxymethyl cation

²A^'

C_s

731

HCOOH

Formic acid

¹A^'

C_s

732

HCOOH

Formic acid

733

H₂O₃

Hydrogen trioxide

¹A

C₂

734

HSSSH

trisulfane

¹A

C₂

735

HSSSH

trisulfane

¹A^'

C_s

736

NaOCH₃

Sodium methoxide

¹A₁

C_3v

737

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

738

BH₃CO

Borane carbonyl

¹A₁

C_3v

739

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

740

CH₂COH⁺

ketene, protonated

741

CH₂NOH

formaldoxime

¹A^'

C_s

742

CH₃NO

nitrosomethane

¹A^'

C_s

743

CHONH₂

formamide

¹A^'

Planar

744

CHONH₂

formamide

¹A

Non-Planar

745

CNOH₃

1,2-oxaziridine

¹A

C₁

746

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

747

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

748

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

749

CHSNH₂

thioformamide

750

NHCHSH

Methanimidothioic acid

751

C₂H₄O

Ethylene oxide

¹A₁

C_2v

752

C₂H₄O⁺

ethylene oxide cation

753

CH₃CHO

Acetaldehyde

¹A^'

C_s

754

CH₃CHO⁺

acetaldehyde cation

755

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

756

C₂H₄S

Thiirane

¹A₁

C_2v

757

CH₂CHSH

Ethenethiol

758

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

759

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

760

NH₂CHOH⁺

Formamide, O-protonated

761

CH₂(OH)₂

methanediol

¹A

C₂

762

CH₃SSH

Hydrogen methyl disulfide

763

HSCH₂SH

Methanedithiol

764

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

765

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

766

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

767

CH₃CH₂O

Ethoxy radical

²A^'

C_s

768

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

769

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

770

CH₃OCH₂

methoxymethyl radical

²A

C₁

771

NH₂CH₂OH

aminomethanol

772

CH₃CH₂OH

Ethanol

¹A^'

C_s

773

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

774

CH₃CH₂SH

ethanethiol

¹A^'

C_s

775

CH₃CH₂SH

ethanethiol

¹A

C₁

776

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

777

CH₃SCH₃⁺

dimethyl sulfide cation

778

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

779

CuF₂

Copper difluoride

²Π_g

D_∞h

780

CNF

iso cyanogen fluoride

¹Σ

C_∞v

781

BrCN

Cyanogen bromide

¹Σ

C_∞v

782

FBO

Boron monofluoride monoxide

783

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

784

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

785

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

786

BeBr₂

Beryllium bromide

787

FCO

Carbonyl fluoride

²A^'

C_s

788

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

789

ClCO

carbonyl monochloride

²A^'

C_s

790

BF₂

Boron difluoride radical

²A₁

C_2v

791

FNO

Nitrosyl fluoride

¹A^'

C_s

792

ClNO

Nitrosyl chloride

¹A^'

C_s

793

FNS

Thionitrosyl fluoride

¹A^'

C_s

794

FSN

Thiazyl fluoride

¹A^'

C_s

795

OPCl

Phosphorus oxychloride

796

CF₂

Difluoromethylene

¹A₁

D_∞h

797

CFCl

chlorofluoromethylene

¹A^'

C_s

798

SiF₂

Silicon difluoride

¹A₁

C_2v

799

SiF₂

Silicon difluoride

³B₁

C_2v

800

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

801

GeF₂

Germanium difluoride

¹A₁

C_2v

802

GeCl₂

Germanium dichloride

¹A₁

C_2v

803

CBr₂

dibromomethylene

¹A₁

C_2v

804

CBr₂

dibromomethylene

³B₁

C_2v

805

FOO⁺

Fluorine dioxide cation

806

OClO

Chlorine dioxide

²B₁

D_∞h

807

OClO^-

Chlorine dioxide anion

¹A^'

C_s

808

ClSO

Sulfur chloride oxide

²A^"

C_s

809

BrOO

Bromine dioxide

810

OBrO

Bromine dioxide radical

²B₁

C_2v

811

PF₂

Phosphorus difluoride

812

PF₂⁺

Phosphorus difluoride cation

813

FClO

chlorosyl fluoride

¹A^'

C_s

814

ClOF

Chlorine hypofluorite

¹A^'

C_s

815

SF₂

sulfur difluoride

¹A₁

C_2v

816

SF₂^-

sulfur difluoride anion

²A^'

C_s

817

SF₂^-

sulfur difluoride anion

²Π

D_∞h

818

SCl₂

Sulfur dichloride

¹A₁

C_2v

819

SeF₂

Selenium difluoride

820

SeCl₂

Selenium Dichloride

821

SBr₂

Sulfur dibromide

822

SeBr₂

Selenium dibromide

823

F₃^-

trifluoride anion

¹Σ_g

D_∞h

824

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

825

Br₃^-

tribromide anion

826

SFCl

Sulfur chloride fluoride

827

HCCF

Fluoroacetylene

¹Σ

C_∞v

828

HCCCl

Chloroacetylene

¹Σ

C_∞v

829

HCCBr

bromoacetylene

¹Σ

C_∞v

830

HFCO⁺

formyl fluoride cation

²A^'

C_s

831

CHCl₂

dichloromethyl radical

²B₁

C_2v

832

CHCl₂

dichloromethyl radical

²A^'

C_s

833

CHF₂

difluoromethyl radical

²A

C_s

834

CHF₂⁺

difluoromethyl cation

835

CHFCl

Chlorofluoromethyl radical

836

CHFCl⁺

Chlorofluoromethyl cation

837

CHCl₂⁺

dichloromethyl cation

838

CHBr₂

dibromomethyl radical

839

NHF₂

difluoramine

840

NHCl₂

dichloroamine

841

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

842

SiH₂F₂

difluorosilane

843

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

844

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

845

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

846

CH₂Br₂

dibromomethane

¹A₁

C_2v

847

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

848

CH₃MgBr

Methyl Magnesium Bromide

849

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

850

CH₂FOH

fluoromethanol

851

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

852

CHClCH₃

1-chloroethyl radical

²A

C₁

853

C₂H₅Br

Ethyl bromide

¹A^'

C_s

854

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

855

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

856

C₄

Carbon tetramer

³Σ_g

D_∞h

857

C₄

Carbon tetramer

858

C₄H₂

Diacetylene

¹Σ_g

D_∞h

859

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

860

C₄H₄

cyclobutadiene

¹A_g

D_2h

861

C₄H₄

Tetrahedrane

862

C₄H₆

1-Methylcyclopropene

¹A

C₁

863

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

864

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

865

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

866

C₄H₈

methylcyclopropane

¹A^'

C_s

867

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

868

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

869

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

870

Li₃N

trilithium nitride

¹A^'

D_3h

871

Li₃N

trilithium nitride

¹A₁

C_3v

872

C₂N₂

Cyanogen

¹Σ_g

D_∞h

873

As₄

Arsenic tetramer

¹A₁

T_d

874

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

875

H₂CNCN

cyanamide, methylene

876

HNCCNH

Ethenediimine

877

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

878

CH₃N₃

methyl azide

¹A^'

C_s

879

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

880

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

881

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

882

C₂H₅CN

ethyl cyanide

¹A^'

C_s

883

CH₅N₃

Guanidine

¹A

C₁

884

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

885

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

886

H₂NCHCHNH₂

diaminoethylene

887

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

888

CH₆N₃⁺

guanidinium

¹A₁

D₃

889

CH₇N₃

triaminomethane

890

C₄H₈

cyclobutane

¹A₁

D_2d

891

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

892

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

893

N(SiH₃)₃

trisilylamine

894

(CH₃)₃NH⁺

protonated trimethyl amine

895

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

896

C₃O

Tricarbon monoxide

¹Σ

C_∞v

897

ONNO

NO dimer

¹A_g

trans C2H

898

ONNO

NO dimer

¹A₁

cis C2V

899

S₂N₂

Disulfur dinitride

¹A_G

D_2h

900

CS₃^--

Carbonotrithioate

901

NO₃^-

nitrate anion

¹A₁^'

D_3h

902

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

903

SO₃

Sulfur trioxide

¹A₁^'

D_3h

904

SO₃^--

Sulfate dianion

905

SeO₃

selenium trioxide

¹A₁^'

D_3h

906

S₄

Sulfur tetramer

907

S₄

Sulfur tetramer

908

S₄

Sulfur tetramer

909

HNO₃

Nitric acid

¹A^'

C_s

910

NH₂NO₂

nitramide

¹A^'

C_s

911

C₃H₂O

Propadienal

912

C₃H₂O

Propadienal

913

C₂H₂O₂

Ethanedial

¹A_g

C_2h

914

H₂CO₃

Carbonic acid

¹A₁

C_2v

915

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

916

H₂SO₃

Sulfurous acid

¹A^'

C_s

917

C₂H₃NO

Nitrosoethylene

918

CH₃NCO

methylisocyante

919

HOCH₂CN

cyanomethanol

920

CH₃NO₂

Methane, nitro-

¹A^'

C_s

921

NH₂COOH

Carbamic acid

¹A^'

C_s

922

NH₂COOH

Carbamic acid

¹A

C₁

923

H₃AlO₃

Aluminum hydroxide

924

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

925

CH₂CHCHO

Acrolein

¹A^'

C_s

926

CH₂CHCHO

Acrolein

927

NH₂CONH₂

Urea

¹A

C₂

928

NH₂CONH₂

Urea

¹A^'

C_s

929

NH₂CONH₂

Urea

¹A₁

C_2v

930

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

931

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

932

CH₃COCH₂

Acetonyl radical

²A^"

C_s

933

CH₂C(OH)NH₂

1-amino vinyl alchohol

934

CH₃C(OH)=NH

Ethaninidic acid

935

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

936

HCONHCH₃

N-methylformamide

¹A^'

CS cis

937

HCONHCH₃

N-methylformamide

¹A^'

CS trans

938

CH₃CSNH₂

Ethanethioamide

939

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

940

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

941

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

942

C₃H₅OH

Cyclopropanol

¹A

C₁

943

C₃H₆O

2-Propen-1-ol

¹A

C₁

944

C₃H₆O

Acetone enol

¹A^'

C_s

945

C₃H₆O

Oxetane

¹A₁

C_2v

946

C₃H₆O

Oxetane

¹A^'

C_s

947

CH₃CH₂CHO

Propanal

¹A^'

C_s

948

CH₃COCH₃

Acetone

¹A₁

C_2v

949

CH₃COCH₃^-

acetone anion

²A^'

C_s

950

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

951

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

952

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

953

C₃H₇OH

1-Propanol

954

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

955

Li₂F₂

Lithium fluoride dimer

956

FNO₂

Nitryl fluoride

¹A₁

C_2v

957

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

958

ClONO

chlorine nitrite

¹A^'

CS cis

959

CF₂O

Carbonic difluoride

¹A₁

C_2v

960

CF₂O⁺

Carbonic difluoride cation

961

Cl₂CS

Thiophosgene

¹A₁

C_2v

962

BF₃

Borane, trifluoro-

¹A^'

D_3h

963

BF₃⁺

boron trifluoride cation

²B₂

C_2v

964

BF₃⁺

boron trifluoride cation

965

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

966

BClF₂

Chlorodifluoroborane

967

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

968

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

969

BCl₃⁺

Boron Trichloride cation

970

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

971

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

972

BBr₃

Boron tribromide

¹A₁^'

D_3h

973

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

974

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

975

CF₂Cl

difluorochloromethyl radical

976

SiF₃

Silicon trifluoride radical

²A₁

C_3v

977

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

978

CFCl₂

dichlorofluoromethyl radical

979

CBr₃

tribromomethyl radical

980

FOOF

Perfluoroperoxide

¹A

C₂

981

ClO₂F

Chloryl fluoride

¹A^'

C_s

982

F₂SO

Thionyl Fluoride

¹A^'

C_s

983

ClOOCl

Dichlorine dioxide

¹A

C₂

984

SSCl₂

Thiothionyl chloride

985

NF₃

Nitrogen trifluoride

¹A₁

C_3v

986

NCl₃

nitrogen trichloride

¹A₁

C_3v

987

AsCl₃

Arsenous trichloride

¹A₁

C_3v

988

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

989

PBr₃

Phosphorus tribromide

¹A₁

C_3v

990

SF₃

Sulfur trifluoride

²A^'

C_s

991

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

992

ClF₃

Chlorine trifluoride

¹A₁

C_2v

993

HClO₃

Chloric Acid

¹A^'

C_s

994

HClO₃

Chloric Acid

¹A

C₁

995

CHF₃

Methane, trifluoro-

¹A₁

C_3v

996

SiHF₃

trifluorosilane

997

CDCl₃

trichloromethane-d

¹A₁

C_3v

998

CHCl₃

Chloroform

¹A₁

C_3v

999

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1000

CHFClBr

fluorochlorobromomethane

¹A

C₁

1001

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1002

CHBr₂F

dibromofluoromethane

1003

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1004

AsF₃H⁺

Arsenic trifluoride, protonated

1005

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1006

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1007

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1008

CHBrCHBr

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

1009

CHBrCHBr

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

1010

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1011

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1012

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1013

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1014

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1015

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1016

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1017

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1018

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1019

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1020

CH₂CHCH₂F

Allyl Fluoride

1021

CH₂CHCH₂F

Allyl Fluoride

1022

CH₃CHCHF

trans-1-Fluoro-1-propene

1023

CH₂FCH₂OH

2-fluoroethanol

1024

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1025

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1026

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1027

CH₂FCH₂CH₃

1-Fluoropropane

1028

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1029

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1030

B₅H₉

pentaborane9

1031

C₅H₄

pentatetraene

1032

C₅H₆

Propellane

¹A₁

D_3h

1033

C₅H₈

Bicyclo[1.1.1]pentane

1034

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1035

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1036

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1037

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1038

C₄H₄N

pyrrolide radical

²A₂

C_2v

1039

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1040

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1041

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1042

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1043

C₄H₅N

Pyrrole

¹A₁

C_2v

1044

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1045

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1046

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1047

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1048

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1049

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1050

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1051

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1052

B₂O₃

diboron trioxide

1053

B₂O₃

diboron trioxide

1054

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1055

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1056

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1057

HOONO₂

peroxy nitric acid

¹A

C₁

1058

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1059

CHOCOOH

oxo acetic acid

¹A^'

C_s

1060

CHOOCHO

diformyl ether

1061

H₂SeO₄

Selenic acid

¹A

C₂

1062

C₃H₃NO

Isoxazole

¹A^'

C_s

1063

C₃H₃NO

Oxazole

¹A^'

C_s

1064

C₃H₃NS

Thiazole

1065

C₄H₄O

Furan

¹A₁

C₂

1066

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1067

C₄H₄Se

selenophene

1068

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1069

HOCHCCHOH

allenediol

¹A

C₂

1070

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1071

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1072

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1073

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1074

CH₂CHSCHCH₂

Divinyl sulfide

1075

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1076

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1077

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1078

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1079

C₄H₁₀O

1-Butanol

¹A^'

C_s

1080

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1081

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1082

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1083

C₄H₉SH

1-Butanethiol

1084

BrONO₂

Bromine nitrate

¹A^'

C_s

1085

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1086

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1087

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1088

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1089

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1090

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1091

CCl₄

Carbon tetrachloride

¹A₁

T_d

1092

CBrCl₂F

bromodichlorofluoromethane

1093

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1094

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1095

CBr₂ClF

dibromochlorofluoromethane

1096

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1097

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1098

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1099

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1100

GeBr₄

Germanium tetrabromide

1101

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1102

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1103

SeF₄

Selenium tetrafluoride

1104

SCl₄

Sulfur tetrachloride

1105

HClO₄

perchloric acid

¹A

C_s

1106

CF₃OH

trifluoromethanol

¹A^'

C_s

1107

CH₂ClCCCl

1,3-dichloropropyne

1108

CHCl₂CCH

3,3-dichloropropyne

1109

CHCl₂CHO

dichloroacetaldehyde

1110

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1111

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1112

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1113

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1114

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1115

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1116

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1117

CH₂FCH₂CH₂F

1,3-difluoropropane

1118

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1119

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1120

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1121

C₂H₂N₂O

Furazan

1122

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1123

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1124

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1125

C₆H₅^-

phenyl anion

¹A₁

C_2v

1126

C₆H₆

Prismane

1127

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1128

C₆H₆

Benzene

¹A_1g

D_6h

1129

C₆H₆

Benzvalene

¹A₁

C_2v

1130

C₆H₆

Dewar Benzene

1131

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1132

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1133

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1134

C₆H₈

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

¹A^'

C_2h

1135

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1136

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1137

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1138

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1139

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1140

C₆H₁₂

hex-1-ene

¹A^'

C_s

1141

N₃P₃

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

1142

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1143

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1144

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1145

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1146

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1147

C₃H₂O₃

vinylene carbonate

1148

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1149

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1150

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1151

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1152

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1153

C₅H₆O

2H-Pyran

1154

C₅H₆O

Pentadienal

1155

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1156

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1157

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1158

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1159

C₅H₈O

Cyclopentanone

¹A

C₂

1160

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1161

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1162

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1163

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1164

C₄F₂

difluorobutadiyne

1165

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1166

C₂ClF₃

Ethene, chlorotrifluoro-

1167

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1168

CFClCClF

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

¹A_G

C_2h

1169

CFClCFCl

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

¹A₁

C_2v

1170

C₂Br₄

tetrabromoethene

1171

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1172

SiF₅^-

silicon pentafluoride anion

1173

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1174

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1175

SF₅

Sulfur pentafluoride

²A₁

C_4v

1176

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1177

CHFClCHClF

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

¹A_G

C_i

1178

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1179

CHFClCHFCl

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

¹A

C₂

1180

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1181

CHCl₂CHCl₂

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

1182

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1183

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1184

C₄H₈O₂

Butanoic acid

¹A

C₁

1185

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1186

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1187

C₇H₁₄

cycloheptane

¹A

C₂

1188

CH(CN)₃

tricyanomethane

1189

HN=C=C(CN)₂

Dicyanoketenimine

1190

C₅H₄O₂

furfural

¹A^'

OCCO cis

1191

C₅H₄O₂

furfural

¹A^'

OCCO trans

1192

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1193

C₅H₈O₂

Acetylacetone

¹A

C₂

1194

C₇H₁₀

Norbornene

1195

C₆H₁₂O

Oxepane

1196

F₂CCCF₂

tetrafluoroallene

1197

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1198

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1199

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1200

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1201

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1202

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1203

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1204

C₈H₆

Calicene

¹A₁

C_2v

1205

C₈H₈

cubane

¹A_1G

O_h

1206

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1207

S₄N₄

Tetrasulfur tetranitride

1208

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1209

C₅H₉NO₂

Proline

¹A

C₁

1210

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1211

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1212

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1213

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1214

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1215

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1216

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1217

C₆H₄Cl₂

1,4-dichlorobenzene

1218

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1219

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1220

C(CN)₄

tetracyanomethane

¹A₁

T_d

1221

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1222

C₃F₆

hexafluoropropene

1223

C₁₀H₈

Azulene

¹A₁

C_2v

1224

C₁₀H₈

naphthalene

¹A_g

D_2h

1225

C₁₀H₁₀

bullvalene

1226

C₁₀H₂₂

Decane

¹A_G

C_2h

1227

C₄F₆

perfluorobutadiene

¹A

C₂

1228

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1229

C₁₂H₈

biphenylene

¹A_g

D_2h

1230

S₂F₁₀

disulphur decafluoride

1231

C₁₃H₁₀

Fluorene

1232

C₁₄H₁₄

Bibenzyl

¹A

C₂

1233

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1234

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1235

C₂₄H₁₂

Coronene

¹A_1G

D_6h

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	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	CaH	Calcium monohydride	cah
34	CaH⁺	Calcium monohydride cation	cah+
35	ZnH	Zinc monohydride	znh
36	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH	aluminum monohydride	alh
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	CH₄⁺	Methane cation	ch4+
63	SiH₄⁺	Silane cation	sih4+
64	SnH₄	Stannane	snh4
65	N^-	Nitrogen atom anion	n-
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	NH	Imidogen	nh
70	NH^-	Imidogen anion	nh-
71	NH⁺	imidogen cation	nh+
72	PH^-	phosphorus monohydride anion	ph-
73	PH⁺	phosphorus monohydride cation	ph+
74	SbH	Antimony monohydride	sbh
75	ND₂	Amidogen-d2	nd2
76	NH₂^-	amino anion	nh2-
77	PH₂	Phosphino radical	ph2
78	PH₂^-	Phosphino anion	ph2-
79	PH₂⁺	Phosphino cation	ph2+
80	AsH₂	Arsenic dihydride	ash2
81	ND₃	Ammonia-d3	nd3
82	SbH₃	Stibine	sbh3
83	O^-	Oxygen atom anion	o-
84	Cr	Chromium atom	cr
85	Te	Tellurium atom	te
86	Te⁺	Tellurium atom cation	te+
87	DO	Hydroxyl-d	od
88	DS	Mercapto-d	ds
89	TeH	Telluryl radical	teh
90	D₂O	Deuterium oxide	d2o
91	D₂S	Hydrogen sulfide-d2	d2s
92	H₂Te	Hydrogen Telluride	h2te
93	Mn	Manganese atom	mn
94	I	Iodine atom	iodine
95	I^-	Iodine atom anion	iodine-
96	I⁺	Iodine atom cation	iodine+
97	DF	Hydrofluoric acid-d	df
98	DCl	Hydrochloric acid-d	dcl
99	HI	Hydrogen iodide	hi
100	HI⁺	Hydrogen iodide cation	hi+
101	H₂F⁺	dihydrogen fluoride cation	h2f+
102	H₂I⁺	Iodonium	h2i+
103	Ne^-	Neon atom anion	ne-
104	Ar^-	Argon atom anion	ar-
105	Ar⁺	Argon atom cation	ar+
106	Fe	Iron atom	fe
107	Xe	Xenon atom	xe
108	NeH⁺	neon hydrogen cation	neh+
109	XeH⁺	Xenon, protonated	xeh+
110	Co	Cobalt atom	cobalt
111	Ni	Nickel atom	ni
112	Li₂^-	lithium diatomic anion	li2-
113	NaLi^-	lithium sodium anion	lina-
114	NaLi⁺	lithium sodium cation	lina+
115	LiK	Lithium Potassium	lik
116	NaK	Sodium Potassium	nak
117	NaK⁺	Sodium Potassium diatomic cation	nak+
118	K₂	Potassium diatomic	k2
119	Cu₂	Copper diatomic	cu2
120	Be₂^-	Beryllium diatomic anion	be2-
121	Be₂⁺	Beryllium diatomic cation	be2+
122	Mg₂^-	magnesium diatomic anion	mg2-
123	Mg₂⁺	magnesium diatomic cation	mg2+
124	Ca₂	Calcium diatomic	ca2
125	B₂^-	Boron diatomic anion	b2-
126	Al₂	Aluminum diatomic	al2
127	Al₂^-	aluminum diatomic anion	al2-
128	Al₂⁺	aluminum diatomic cation	al2+
129	CaC	Calcium monocarbide	cac
130	BC^-	boron monocarbide anion	bc-
131	BC⁺	boron monocarbide cation	bc+
132	C₂^-	carbon diatomic anion	c2-
133	SiC^-	silicon monocarbide anion	sic-
134	SiC⁺	silicon monocarbide cation	sic+
135	Si₂	Silicon diatomic	si2
136	Si₂^-	silcon diatomic anion	si2-
137	Si₂⁺	silcon diatomic cation	si2+
138	C₂H⁺	Ethynyl cation	c2h+
139	ZnCH₂	Zinc methylene	znch2
140	CCH₂	vinylidene	vinylidene
141	CuCH₃	monomethyl copper	cuch3
142	ZnCH₃	Zinc monomethyl	znch3
143	CH₃CH	methylmethylene	ch3ch
144	CH₂SiH₂	silaethylene	ch2sih2
145	C₂H₅⁺	Ethyl cation	c2h5+
146	CH₃SiH₃	methyl silane	ch3sih3
147	LiN⁺	Lithium Nitride cation	lin+
148	BeN^-	Beryllium mononitride anion	ben-
149	BN^-	boron nitride anion	bn-
150	AlN^-	aluminum mononitride anion	aln-
151	AlN⁺	aluminum mononitride cation	aln+
152	BN⁺	boron nitride cation	bn+
153	AlN	Aluminum nitride	aln
154	CN⁺	Cyano cation	cn+
155	CP	Carbon monophosphide	cp
156	CP^-	carbon monophosphide anion	cp-
157	CP⁺	carbon monophosphide cation	cp+
158	SiN	Silicon nitride	sin
159	SiN^-	silicon mononitride anion	sin-
160	SiN⁺	silicon mononitride cation	sin+
161	SiP^-	Silicon monophosphide anion	sip-
162	SiP⁺	Silicon monophosphide cation	sip+
163	TiN	Titanium mononitride	tin
164	PN^-	phosphorus nitride anion	pn-
165	PN⁺	phosphorus nitride cation	pn+
166	P₂^-	phosphorus diatomic anion	p2-
167	P₂⁺	phosphorus diatomic cation	p2+
168	SbN	Antimony nitride	sbn
169	As₂	Arsenic diatomic	as2
170	HNB	hydrogen nitrogen boron	hnb
171	HNC	hydrogen isocyanide	hnc
172	HCN^-	Hydrogen cyanide anion	hcn-
173	HCP	Phosphaethyne	hcp
174	NNH	Dinitrogen monohydride	nnh
175	HPO	Hydrogen phosphorus oxide	hpo
176	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
177	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
178	H₂CN⁺	hydrocyanonium cation	h2cn+
179	HCNH⁺	N-protonated HCN	hcnh+
180	P₂H₄	Diphosphine	p2h4
181	CH₃PH₂	Methyl phosphine	ch3ph2
182	CH₃NH₃⁺	protonated methylamine	ch3nh3+
183	LiO^-	lithium oxide anion	lio-
184	LiO⁺	lithium oxide cation	lio+
185	NaO^-	sodium oxide anion	nao-
186	NaO⁺	sodium oxide cation	nao+
187	KO	Potassium monoxide	ko
188	KO⁺	Potassium monoxide cation	ko+
189	CuO	Copper Monoxide	cuo
190	BeO^-	Beryllium monoxide anion	beo-
191	BeS	beryllium sulfide	bes
192	MgO	magnesium oxide	mgo
193	MgO^-	magnesium oxide anion	mgo-
194	MgO⁺	magnesium oxide cation	mgo+
195	CaO	Calcium monoxide	cao
196	MgS	magnesium sulfide	mgs
197	MgS^-	magnesium sulfide anion	mgs-
198	MgS⁺	magnesium sulfide cation	mgs+
199	CaS	Calcium sulfide	cas
200	ZnO	zinc monoxide	zno
201	ZnS	Zinc sulfide	zns
202	BeS^-	Beryllium monosulfide anion	bes-
203	BeS⁺	Beryllium monosulfide cation	bes+
204	BO^-	boron monoxide anion	bo-
205	AlO	Aluminum monoxide	alo
206	AlO^-	Aluminum monoxide anion	alo-
207	AlO⁺	aluminum monoxide cation	alo+
208	BS	boron sulfide	bs
209	BS^-	boron monosulfide anion	bs-
210	BS⁺	boron monosulfide cation	bs+
211	AlS	Aluminum sulfide	als
212	AlS^-	aluminum monosulfide anion	als-
213	AlS⁺	aluminum monosulfide cation	als+
214	BO⁺	boron monoxide cation	bo+
215	CS	carbon monosulfide	cs
216	CS^-	carbon monosulfide anion	cs-
217	CS⁺	carbon monosulfide cation	cs+
218	SiO^-	silicon monoxide anion	sio-
219	SiO⁺	silicon monoxide cation	sio+
220	SiS^-	silicon monosulfide anion	sis-
221	SiS⁺	silicon monosulfide cation	sis+
222	CSe^-	Carbon monoselenide anion	cse-
223	CSe⁺	Carbon monoselenide cation	cse+
224	NS⁺	nitrogen sulfide cation	ns+
225	PO^-	phosphorus monoxide anion	po-
226	PO⁺	phosphorus monoxide cation	po+
227	PS^-	phosphorus monosulfide anion	ps-
228	PS⁺	phosphorus monosulfide cation	ps+
229	AsO	Arsenic monoxide	aso
230	SO^-	sulfur monoxide anion	so-
231	S₂^-	sulfur diatomic anion	s2-
232	S₂⁺	sulfur diatomic cation	s2+
233	SeO^-	selenium monoxide anion	seo-
234	SeO⁺	selenium monoxide cation	seo+
235	SeS	Selenium monosulfide	ses
236	SeS^-	selenium monosulfide anion	ses-
237	SeS⁺	selenium monosulfide cation	ses+
238	TeO	Tellurium monoxide	teo
239	Se₂^-	selenium diatomic anion	se2-
240	Se₂⁺	selenium diatomic cation	se2+
241	Te₂	Tellurium diatomic	te2
242	NaOH	sodium hydroxide	naoh
243	KOH	Potassium hydroxide	koh
244	MgOH	magnesium hydroxide	mgoh
245	CaOH	Calcium monohydroxide	caoh
246	HCS	Thioformyl radical	hcs
247	HCS^-	Thioformyl anion	hcs-
248	HCS⁺	Thioformyl cation	hcs+
249	HNO^-	Nitrosyl hydride anion	hno-
250	HNS	Sulfur imide	hns
251	HO₂^-	Hydroperoxy anion	ho2-
252	CH₃O	Methoxy radical	ch3o
253	CH₃S	thiomethoxy	ch3s
254	CH₃SeH	Methane selenol	ch3seh
255	H₂ONH₃	Water Ammonia Dimer	h2onh3
256	LiCl^-	lithium chloride anion	licl-
257	LiCl⁺	lithium chloride cation	licl+
258	NaF^-	sodium fluoride anion	naf-
259	KF	Potassium Fluoride	kf
260	NaCl^-	sodium chloride anion	nacl-
261	NaCl⁺	sodium chloride cation	nacl+
262	KCl	Potassium Chloride	kcl
263	CuF	Copper monofluoride	cuf
264	LiBr^-	lithium bromide anion	libr-
265	LiBr⁺	lithium bromide cation	libr+
266	CuCl	Copper monochloride	cucl
267	NaBr	Sodium Bromide	nabr
268	NaBr^-	sodium bromide anion	nabr-
269	NaBr⁺	sodium bromide cation	nabr+
270	KBr	Potassium Bromide	kbr
271	LiI	Lithium Iodide	lii
272	NaI	Sodium Iodide	nai
273	KI	Potassium Iodide	ki
274	LiF^-	lithium fluoride anion	lif-
275	BeF	Beryllium monofluoride	bef
276	BeF⁺	Beryllium monofluoride cation	bef+
277	BeCl	beryllium monochloride	becl
278	MgF	Magnesium monofluoride	mgf
279	MgF^-	magnesium fluoride anion	mgf-
280	CaF	Calcium monofluoride	caf
281	MgCl	magnesium monochloride	mgcl
282	MgCl^-	magnesium monochloride anion	mgcl-
283	MgCl⁺	magnesium monochloride cation	mgcl+
284	CaCl	calcium monochloride	cacl
285	ZnF^-	Zinc monofluoride anion	znf-
286	ZnF⁺	Zinc monofluoride cation	znf+
287	ZnCl	Zinc monochloride	zncl
288	CaBr	Calcium monobromide	cabr
289	BeCl^-	beryllium monochloride anion	becl-
290	BeCl⁺	beryllium monochloride cation	becl+
291	BF^-	Boron monofluoride anion	bf-
292	BF⁺	Boron monofluoride cation	bf+
293	AlF^-	Aluminum monofluoride anion	alf-
294	AlF⁺	Aluminum monofluoride cation	alf+
295	BCl	boron monochloride	bcl
296	BCl^-	boron monochloride anion	bcl-
297	BCl⁺	boron monochloride cation	bcl+
298	AlCl^-	aluminum monochloride anion	alcl-
299	AlCl⁺	aluminum monochloride cation	alcl+
300	AlI	Aluminum monoiodide	ali
301	CF^-	carbon monofluoride anion	cf-
302	CF⁺	carbon monofluoride cation	cf+
303	CCl	carbon monochloride	ccl
304	CCl^-	carbon monochloride anion	ccl-
305	CCl⁺	carbon monochloride cation	ccl+
306	SiCl^-	silicon monochloride anion	sicl-
307	SiCl⁺	silicon monochloride cation	sicl+
308	NF	nitrogen fluoride	nf
309	NF^-	nitrogen monofluorine anion	nf-
310	NF⁺	nitrogen monofluoirde cation	nf+
311	NCl^-	nitrogen monochloride anion	ncl-
312	NCl⁺	nitrogen monochloride cation	ncl+
313	PF	phosphorus monofluoride	pf
314	PF^-	phosphorus monofluoride anion	pf-
315	PF⁺	phosphorus monofluoride cation	pf+
316	PCl	phosphorus chloride	pcl
317	PCl^-	phosphorus monochloride anion	pcl-
318	PCl⁺	phosphorus monochloride cation	pcl+
319	SbF	Antimony monofluoride	sbf
320	SbCl	Antimony monochloride	sbcl
321	FO^-	flourine oxide anion	fo-
322	FO⁺	fluorine monoxide cation	fo+
323	ClO^-	chlorine monoxide anion	clo-
324	SF^-	sulfur monofluoride anion	sf-
325	SCl^-	sulfur monochloride anion	scl-
326	IO	Iodine monoxide	io
327	ClF^-	clorine monofluoride anion	clf-
328	BrF^-	bromine fluoride anion	brf-
329	BrF⁺	bromine fluoride cation	brf+
330	BrCl^-	bromine chloride anion	brcl-
331	BrCl⁺	bromine chloride cation	brcl+
332	IF	Iodine monofluoride	if
333	ICl	Iodine monochloride	icl
334	IBr	Iodine monobromide	ibr
335	I₂	Iodine diatomic	i2
336	I₂⁺	Iodine diatomic cation	i2+
337	DOCl	Hypochlorous acid-d	docl
338	HOI	Hypoiodous acid	hoi
339	FHF	Hydrogen difluoride	fhf
340	NH₂F	monofluoroamine	nh2f
341	H₂F₂	Hydrogen fluoride dimer	h2f2
342	CH₃I	methyl iodide	ch3i
343	SiH₃I	Silyl Iodide	sih3i
344	C₃⁺	carbon trimer cation	c3+
345	C₃H₃	Propargyl radical	propargyl
346	C₃H₃^-	Propargyl anion	c3h3-
347	C₃H₃⁺	cyclopropenyl cation	cpr+
348	C₃H₃⁺	Propargyl cation	c3h3+
349	Zn(CH₃)₂	dimethyl zinc	dmz
350	SiH₂(CH₃)₂	dimethylsilane	dms
351	KCN	Potassium cyanide	kcn
352	CuCN	Copper cyanide	cucn
353	N₃^-	azide anion	n3-
354	HCNN	diazomethyl radical	hcnn
355	CH₂N₂	diazirine	ch2n2
356	CH₂NN	diazomethane	ch2nn
357	CH₃NC	methyl isocyanide	ch3nc
358	NHCHNH₂	aminomethanimine	cn2h4
359	C₂H₅N	Aziridine	c2h5n
360	CH₂CHNH₂	aminoethene	aminoethene
361	CH₂NCH₃	N-methylmethanimine	nmm
362	NH₂BHNH₂	diaminoborane	nh2bhnh2
363	CH₃NHCH₃	Dimethylamine	ch3nhch3
364	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
365	CNO^-	fulminate	cno-
366	NCO^-	cyanate	nco-
367	SCN	thiocyanato radical	scn
368	SCN^-	thiocyanide anion	scn-
369	BO₂	Boron dioxide	bo2
370	BO₂^-	Boron dioxide anion	bo2-
371	BO₂⁺	Boron dioxide cation	bo2+
372	N₂O⁺	Nitrous oxide cation	n2o+
373	CO₂^-	Carbon dioxide anion	co2-
374	OCS⁺	Carbonyl sulfide cation	cos+
375	SiO₂	silicon dioxide	sio2
376	CS₂⁺	Carbon disulfide cation	cs2+
377	SCTe	Carbon sulfide Telluride	scte
378	NO₂^-	Nitrogen dioxide anion	no2-
379	PO₂	Phosphorus dioxide	po2
380	PO₂^-	Phosphorus dioxide anion	po2-
381	PO₂⁺	Phosphorus dioxide cation	po2+
382	O₃^-	Ozone anion	o3-
383	O₃⁺	Ozone cation	o3+
384	SO₂^-	Sulfur dioxide anion	so2-
385	SO₂⁺	Sulfur dioxide cation	so2+
386	TeO₂	Tellurium Dioxide	teo2
387	CS₂H⁺	Carbon disulfide, protonated	cs2h+
388	HNCO	Isocyanic acid	hnco
389	HOCN	cyanic acid	hocn
390	HCO₂^-	formate anion	hco2-
391	HNNO	nitrosoazane	hnno
392	HOCO⁺	Hydrocarboxyl cation	hoco+
393	HNO₂	Nitrous acid	hno2
394	HNO₂⁺	nitrous acid cation	hno2+
395	CH₂CO⁺	Ketene cation	ch2co+
396	HCCOH	ethynol	hccoh
397	CH₂O₂	Dioxirane	diox
398	CH₂CHO	Vinyloxy radical	ch2cho
399	CH₃CO	Acetyl radical	ch3co
400	CH₃CO^-	Acetyl anion	ch3co-
401	CH₃CO⁺	acetyl cation	ch3co+
402	CH₂OOH	CH2OOH radical	ch2ooh
403	CH₃OO	methylperoxy radical	ch3oo
404	CH₃OO^-	methylperoxy anion	ch3oo-
405	CH₃OO⁺	methylperoxy cation	ch3oo+
406	CH₂CHOH	ethenol	ch2choh
407	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
408	CH₃OOH	Methyl peroxide	ch3ooh
409	H₂OH₂CO	water formaldehyde dimer	h2oh2co
410	CH₃OHH₂O	methanol water dimer	ch3ohh2o
411	H₂OCH₃OH	water methanol dimer	h2och3oh
412	ZnF₂	Zinc difluoride	znf2
413	FCN	Cyanogen fluoride	fcn
414	ClCN	chlorocyanogen	clcn
415	ICN	Cyanogen iodide	icn
416	MgCl₂	Magnesium dichloride	mgcl2
417	CaCl₂	Calcium Chloride	cacl2
418	ZnCl₂	Zinc dichloride	zncl2
419	CaBr₂	Calcium dibromide	cabr2
420	CaF₂	Calcium difluoride	caf2
421	BrNO	Nitrosyl bromide	brno
422	INO	Nitrosyl iodide	ino
423	CF₂^-	Difluoromethylene anion	cf2-
424	CF₂⁺	Difluoromethylene cation	cf2+
425	CCl₂	dichloromethylene	ccl2
426	CCl₂^-	dichloromethylene anion	ccl2-
427	CCl₂⁺	dichloromethylene cation	ccl2+
428	SiCl₂	Dichlorosilylene	sicl2
429	FOO	Dioxygen monofluoride radical	foo
430	ClOO	chloroperoxy radical	cloo
431	ClOO⁺	chloroperoxy cation	cloo+
432	OClO⁺	Chlorine dioxide cation	oclo+
433	ClS₂	Sulfur chloride	cls2
434	NF₂	Difluoroamino radical	nf2
435	NF₂⁺	Difluoroamino cation	nf2+
436	F₂O	Difluorine monoxide	f2o
437	SF₂⁺	sulfur difluoride cation	sf2+
438	Cl₂O	Dichlorine monoxide	cl2o
439	BrOCl	Bromine hypochlorite	brocl
440	BrOBr	Bromine oxide	brobr
441	I₃^-	triiodide	i3-
442	HCCF⁺	fluoroacetylene cation	hccf+
443	HFCO	formyl fluoride	hfco
444	COHCl	Formyl chloride	cohcl
445	COHBr	Formyl bromide	cohbr
446	BHF₂	Difluoroborane	bhf2
447	BHCl₂	Borane, dichloro-	bhcl2
448	HOClO	Chlorous acid	hoclo
449	CH₂FCl	fluorochloromethane	ch2fcl
450	CH₂FI	fluoroiodomethane	ch2fi
451	CH₂ClI	chloroiodomethane	ch2cli
452	CH₂BrI	bromoiodomethane	ch2bri
453	CH₂I₂	Diiodomethane	ch2i2
454	CH₂CHF⁺	fluoroethene cation	ch2chf+
455	C₂H₃Cl	Ethene, chloro-	ch2chcl
456	C₂H₃Br	vinyl bromide	c2h3br
457	C₂H₃I	Vinyl iodide	c2h3i
458	CH₃OCl	methyl hypochlorite	ch3ocl
459	C₂H₅F	fluoroethane	c2h5f
460	CH₃CH₂Cl	Ethyl chloride	c2h5cl
461	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
462	C₂H₅I	Ethyl iodide	c2h5i
463	XeF₂	Xenon difluoride	xef2
464	C₄⁺	Carbon tetramer cation	c4+
465	C₂H₃CCH	1-Buten-3-yne	c2h3cch
466	H₂CCCCH₂	Butatriene	h2cccch2
467	C₄H₆	Cyclobutene	c822355
468	C₄H₆	Methylenecyclopropane	c6142730
469	CH₂CCHCH₃	1,2-Butadiene	butad12
470	CH₃CCCH₃	2-Butyne	c503173
471	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
472	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
473	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
474	B(CH₃)₃	trimethylborane	bme3
475	Al(CH₃)₃	trimethyl aluminum	tma
476	C(CH₃)₃	Tert-butyl radical	tbutyl
477	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
478	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
479	CH₃CH(CH₃)CH₃	Isobutane	isobutane
480	SiH(CH₃)₃	trimethylsilane	trimsi
481	C₂N₂⁺	Cyanogen cation	c2n2+
482	P₄	Phosphorus tetramer	p4
483	HCCCN	Cyanoacetylene	hcccn
484	C₃H₃N	acrylonitrile	ch2chcn
485	C₃H₇N	Cyclopropylamine	cpram
486	C₃H₇N	Azetidine	azet
487	C₂H₈N₂	Ethylenediamine	ethdiam
488	CH₃NHNHCH₃	dimethyl hydrazine	dmh
489	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
490	N(CH₃)₃	Trimethylamine	trimeam
491	As(CH₃)₃	trimethyl arsine	tmas
492	Li₂O₂	dilithium dioxide	li2o2
493	K₂O₂	dipotassium dioxide	k2o2
494	B₂O₂	Diboron dioxide	b2o2
495	CO₃^--	carbonate	co3--
496	NO₃	Nitrogen trioxide	no3
497	SO₃^-	Sulfur trioxide anion	so3-
498	SO₃⁺	Sulfur trioxide cation	so3+
499	TeO₃	Tellurium trioxide	teo3
500	HCO₃^-	bicarbonate anion	hco3-

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+

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

Hydrogen iodide

100

HI⁺

Hydrogen iodide cation

hi+

101

H₂F⁺

dihydrogen fluoride cation

h2f+

102

H₂I⁺

Iodonium

h2i+

103

Ne^-

Neon atom anion

ne-

104

Ar^-

Argon atom anion

ar-

105

Ar⁺

Argon atom cation

ar+

106

Iron atom

107

Xenon atom

108

NeH⁺

neon hydrogen cation

neh+

109

XeH⁺

Xenon, protonated

xeh+

110

Cobalt atom

cobalt

111

Nickel atom

112

Li₂^-

lithium diatomic anion

li2-

113

NaLi^-

lithium sodium anion

lina-

114

NaLi⁺

lithium sodium cation

lina+

115

LiK

Lithium Potassium

lik

116

NaK

Sodium Potassium

nak

117

NaK⁺

Sodium Potassium diatomic cation

nak+

118

K₂

Potassium diatomic

119

Cu₂

Copper diatomic

cu2

120

Be₂^-

Beryllium diatomic anion

be2-

121

Be₂⁺

Beryllium diatomic cation

be2+

122

Mg₂^-

magnesium diatomic anion

mg2-

123

Mg₂⁺

magnesium diatomic cation

mg2+

124

Ca₂

Calcium diatomic

ca2

125

B₂^-

Boron diatomic anion

b2-

126

Al₂

Aluminum diatomic

al2

127

Al₂^-

aluminum diatomic anion

al2-

128

Al₂⁺

aluminum diatomic cation

al2+

129

CaC

Calcium monocarbide

cac

130

BC^-

boron monocarbide anion

bc-

131

BC⁺

boron monocarbide cation

bc+

132

C₂^-

carbon diatomic anion

c2-

133

SiC^-

silicon monocarbide anion

sic-

134

SiC⁺

silicon monocarbide cation

sic+

135

Si₂

Silicon diatomic

si2

136

Si₂^-

silcon diatomic anion

si2-

137

Si₂⁺

silcon diatomic cation

si2+

138

C₂H⁺

Ethynyl cation

c2h+

139

ZnCH₂

Zinc methylene

znch2

140

CCH₂

vinylidene

141

CuCH₃

monomethyl copper

cuch3

142

ZnCH₃

Zinc monomethyl

znch3

143

CH₃CH

methylmethylene

ch3ch

144

CH₂SiH₂

silaethylene

ch2sih2

145

C₂H₅⁺

Ethyl cation

c2h5+

146

CH₃SiH₃

methyl silane

ch3sih3

147

LiN⁺

Lithium Nitride cation

lin+

148

BeN^-

Beryllium mononitride anion

ben-

149

BN^-

boron nitride anion

bn-

150

AlN^-

aluminum mononitride anion

aln-

151

AlN⁺

aluminum mononitride cation

aln+

152

BN⁺

boron nitride cation

bn+

153

AlN

Aluminum nitride

aln

154

CN⁺

Cyano cation

cn+

155

Carbon monophosphide

156

CP^-

carbon monophosphide anion

cp-

157

CP⁺

carbon monophosphide cation

cp+

158

SiN

Silicon nitride

sin

159

SiN^-

silicon mononitride anion

sin-

160

SiN⁺

silicon mononitride cation

sin+

161

SiP^-

Silicon monophosphide anion

sip-

162

SiP⁺

Silicon monophosphide cation

sip+

163

TiN

Titanium mononitride

tin

164

PN^-

phosphorus nitride anion

pn-

165

PN⁺

phosphorus nitride cation

pn+

166

P₂^-

phosphorus diatomic anion

p2-

167

P₂⁺

phosphorus diatomic cation

p2+

168

SbN

Antimony nitride

sbn

169

As₂

Arsenic diatomic

as2

170

HNB

hydrogen nitrogen boron

hnb

171

HNC

hydrogen isocyanide

hnc

172

HCN^-

Hydrogen cyanide anion

hcn-

173

HCP

Phosphaethyne

hcp

174

NNH

Dinitrogen monohydride

nnh

175

HPO

Hydrogen phosphorus oxide

hpo

176

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

177

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

178

H₂CN⁺

hydrocyanonium cation

h2cn+

179

HCNH⁺

N-protonated HCN

hcnh+

180

P₂H₄

Diphosphine

p2h4

181

CH₃PH₂

Methyl phosphine

ch3ph2

182

CH₃NH₃⁺

protonated methylamine

ch3nh3+

183

LiO^-

lithium oxide anion

lio-

184

LiO⁺

lithium oxide cation

lio+

185

NaO^-

sodium oxide anion

nao-

186

NaO⁺

sodium oxide cation

nao+

187

Potassium monoxide

188

KO⁺

Potassium monoxide cation

ko+

189

CuO

Copper Monoxide

cuo

190

BeO^-

Beryllium monoxide anion

beo-

191

BeS

beryllium sulfide

bes

192

MgO

magnesium oxide

mgo

193

MgO^-

magnesium oxide anion

mgo-

194

MgO⁺

magnesium oxide cation

mgo+

195

CaO

Calcium monoxide

cao

196

MgS

magnesium sulfide

mgs

197

MgS^-

magnesium sulfide anion

mgs-

198

MgS⁺

magnesium sulfide cation

mgs+

199

CaS

Calcium sulfide

cas

200

ZnO

zinc monoxide

zno

201

ZnS

Zinc sulfide

zns

202

BeS^-

Beryllium monosulfide anion

bes-

203

BeS⁺

Beryllium monosulfide cation

bes+

204

BO^-

boron monoxide anion

bo-

205

AlO

Aluminum monoxide

alo

206

AlO^-

Aluminum monoxide anion

alo-

207

AlO⁺

aluminum monoxide cation

alo+

208

boron sulfide

209

BS^-

boron monosulfide anion

bs-

210

BS⁺

boron monosulfide cation

bs+

211

AlS

Aluminum sulfide

als

212

AlS^-

aluminum monosulfide anion

als-

213

AlS⁺

aluminum monosulfide cation

als+

214

BO⁺

boron monoxide cation

bo+

215

carbon monosulfide

216

CS^-

carbon monosulfide anion

cs-

217

CS⁺

carbon monosulfide cation

cs+

218

SiO^-

silicon monoxide anion

sio-

219

SiO⁺

silicon monoxide cation

sio+

220

SiS^-

silicon monosulfide anion

sis-

221

SiS⁺

silicon monosulfide cation

sis+

222

CSe^-

Carbon monoselenide anion

cse-

223

CSe⁺

Carbon monoselenide cation

cse+

224

NS⁺

nitrogen sulfide cation

ns+

225

PO^-

phosphorus monoxide anion

po-

226

PO⁺

phosphorus monoxide cation

po+

227

PS^-

phosphorus monosulfide anion

ps-

228

PS⁺

phosphorus monosulfide cation

ps+

229

AsO

Arsenic monoxide

aso

230

SO^-

sulfur monoxide anion

so-

231

S₂^-

sulfur diatomic anion

s2-

232

S₂⁺

sulfur diatomic cation

s2+

233

SeO^-

selenium monoxide anion

seo-

234

SeO⁺

selenium monoxide cation

seo+

235

SeS

Selenium monosulfide

ses

236

SeS^-

selenium monosulfide anion

ses-

237

SeS⁺

selenium monosulfide cation

ses+

238

TeO

Tellurium monoxide

teo

239

Se₂^-

selenium diatomic anion

se2-

240

Se₂⁺

selenium diatomic cation

se2+

241

Te₂

Tellurium diatomic

te2

242

NaOH

sodium hydroxide

naoh

243

KOH

Potassium hydroxide

koh

244

MgOH

magnesium hydroxide

mgoh

245

CaOH

Calcium monohydroxide

caoh

246

HCS

Thioformyl radical

hcs

247

HCS^-

Thioformyl anion

hcs-

248

HCS⁺

Thioformyl cation

hcs+

249

HNO^-

Nitrosyl hydride anion

hno-

250

HNS

Sulfur imide

hns

251

HO₂^-

Hydroperoxy anion

ho2-

252

CH₃O

Methoxy radical

ch3o

253

CH₃S

thiomethoxy

ch3s

254

CH₃SeH

Methane selenol

ch3seh

255

H₂ONH₃

Water Ammonia Dimer

h2onh3

256

LiCl^-

lithium chloride anion

licl-

257

LiCl⁺

lithium chloride cation

licl+

258

NaF^-

sodium fluoride anion

naf-

259

Potassium Fluoride

260

NaCl^-

sodium chloride anion

nacl-

261

NaCl⁺

sodium chloride cation

nacl+

262

KCl

Potassium Chloride

kcl

263

CuF

Copper monofluoride

cuf

264

LiBr^-

lithium bromide anion

libr-

265

LiBr⁺

lithium bromide cation

libr+

266

CuCl

Copper monochloride

cucl

267

NaBr

Sodium Bromide

nabr

268

NaBr^-

sodium bromide anion

nabr-

269

NaBr⁺

sodium bromide cation

nabr+

270

KBr

Potassium Bromide

kbr

271

LiI

Lithium Iodide

lii

272

NaI

Sodium Iodide

nai

273

Potassium Iodide

274

LiF^-

lithium fluoride anion

lif-

275

BeF

Beryllium monofluoride

bef

276

BeF⁺

Beryllium monofluoride cation

bef+

277

BeCl

beryllium monochloride

becl

278

MgF

Magnesium monofluoride

mgf

279

MgF^-

magnesium fluoride anion

mgf-

280

CaF

Calcium monofluoride

caf

281

MgCl

magnesium monochloride

mgcl

282

MgCl^-

magnesium monochloride anion

mgcl-

283

MgCl⁺

magnesium monochloride cation

mgcl+

284

CaCl

calcium monochloride

cacl

285

ZnF^-

Zinc monofluoride anion

znf-

286

ZnF⁺

Zinc monofluoride cation

znf+

287

ZnCl

Zinc monochloride

zncl

288

CaBr

Calcium monobromide

cabr

289

BeCl^-

beryllium monochloride anion

becl-

290

BeCl⁺

beryllium monochloride cation

becl+

291

BF^-

Boron monofluoride anion

bf-

292

BF⁺

Boron monofluoride cation

bf+

293

AlF^-

Aluminum monofluoride anion

alf-

294

AlF⁺

Aluminum monofluoride cation

alf+

295

BCl

boron monochloride

bcl

296

BCl^-

boron monochloride anion

bcl-

297

BCl⁺

boron monochloride cation

bcl+

298

AlCl^-

aluminum monochloride anion

alcl-

299

AlCl⁺

aluminum monochloride cation

alcl+

300

AlI

Aluminum monoiodide

ali

301

CF^-

carbon monofluoride anion

cf-

302

CF⁺

carbon monofluoride cation

cf+

303

CCl

carbon monochloride

ccl

304

CCl^-

carbon monochloride anion

ccl-

305

CCl⁺

carbon monochloride cation

ccl+

306

SiCl^-

silicon monochloride anion

sicl-

307

SiCl⁺

silicon monochloride cation

sicl+

308

nitrogen fluoride

309

NF^-

nitrogen monofluorine anion

nf-

310

NF⁺

nitrogen monofluoirde cation

nf+

311

NCl^-

nitrogen monochloride anion

ncl-

312

NCl⁺

nitrogen monochloride cation

ncl+

313

phosphorus monofluoride

314

PF^-

phosphorus monofluoride anion

pf-

315

PF⁺

phosphorus monofluoride cation

pf+

316

PCl

phosphorus chloride

pcl

317

PCl^-

phosphorus monochloride anion

pcl-

318

PCl⁺

phosphorus monochloride cation

pcl+

319

SbF

Antimony monofluoride

sbf

320

SbCl

Antimony monochloride

sbcl

321

FO^-

flourine oxide anion

fo-

322

FO⁺

fluorine monoxide cation

fo+

323

ClO^-

chlorine monoxide anion

clo-

324

SF^-

sulfur monofluoride anion

sf-

325

SCl^-

sulfur monochloride anion

scl-

326

Iodine monoxide

327

ClF^-

clorine monofluoride anion

clf-

328

BrF^-

bromine fluoride anion

brf-

329

BrF⁺

bromine fluoride cation

brf+

330

BrCl^-

bromine chloride anion

brcl-

331

BrCl⁺

bromine chloride cation

brcl+

332

Iodine monofluoride

333

ICl

Iodine monochloride

icl

334

IBr

Iodine monobromide

ibr

335

I₂

Iodine diatomic

336

I₂⁺

Iodine diatomic cation

i2+

337

DOCl

Hypochlorous acid-d

docl

338

HOI

Hypoiodous acid

hoi

339

FHF

Hydrogen difluoride

fhf

340

NH₂F

monofluoroamine

nh2f

341

H₂F₂

Hydrogen fluoride dimer

h2f2

342

CH₃I

methyl iodide

ch3i

343

SiH₃I

Silyl Iodide

sih3i

344

C₃⁺

carbon trimer cation

c3+

345

C₃H₃

Propargyl radical

propargyl

346

C₃H₃^-

Propargyl anion

c3h3-

347

C₃H₃⁺

cyclopropenyl cation

cpr+

348

C₃H₃⁺

Propargyl cation

c3h3+

349

Zn(CH₃)₂

dimethyl zinc

dmz

350

SiH₂(CH₃)₂

dimethylsilane

dms

351

KCN

Potassium cyanide

kcn

352

CuCN

Copper cyanide

cucn

353

N₃^-

azide anion

n3-

354

HCNN

diazomethyl radical

hcnn

355

CH₂N₂

diazirine

ch2n2

356

CH₂NN

diazomethane

ch2nn

357

CH₃NC

methyl isocyanide

ch3nc

358

NHCHNH₂

aminomethanimine

cn2h4

359

C₂H₅N

Aziridine

c2h5n

360

CH₂CHNH₂

aminoethene

361

CH₂NCH₃

N-methylmethanimine

nmm

362

NH₂BHNH₂

diaminoborane

nh2bhnh2

363

CH₃NHCH₃

Dimethylamine

ch3nhch3

364

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

365

CNO^-

fulminate

cno-

366

NCO^-

cyanate

nco-

367

SCN

thiocyanato radical

scn

368

SCN^-

thiocyanide anion

scn-

369

BO₂

Boron dioxide

bo2

370

BO₂^-

Boron dioxide anion

bo2-

371

BO₂⁺

Boron dioxide cation

bo2+

372

N₂O⁺

Nitrous oxide cation

n2o+

373

CO₂^-

Carbon dioxide anion

co2-

374

OCS⁺

Carbonyl sulfide cation

cos+

375

SiO₂

silicon dioxide

sio2

376

CS₂⁺

Carbon disulfide cation

cs2+

377

SCTe

Carbon sulfide Telluride

scte

378

NO₂^-

Nitrogen dioxide anion

no2-

379

PO₂

Phosphorus dioxide

po2

380

PO₂^-

Phosphorus dioxide anion

po2-

381

PO₂⁺

Phosphorus dioxide cation

po2+

382

O₃^-

Ozone anion

o3-

383

O₃⁺

Ozone cation

o3+

384

SO₂^-

Sulfur dioxide anion

so2-

385

SO₂⁺

Sulfur dioxide cation

so2+

386

TeO₂

Tellurium Dioxide

teo2

387

CS₂H⁺

Carbon disulfide, protonated

cs2h+

388

HNCO

Isocyanic acid

hnco

389

HOCN

cyanic acid

hocn

390

HCO₂^-

formate anion

hco2-

391

HNNO

nitrosoazane

hnno

392

HOCO⁺

Hydrocarboxyl cation

hoco+

393

HNO₂

Nitrous acid

hno2

394

HNO₂⁺

nitrous acid cation

hno2+

395

CH₂CO⁺

Ketene cation

ch2co+

396

HCCOH

ethynol

hccoh

397

CH₂O₂

Dioxirane

diox

398

CH₂CHO

Vinyloxy radical

ch2cho

399

CH₃CO

Acetyl radical

ch3co

400

CH₃CO^-

Acetyl anion

ch3co-

401

CH₃CO⁺

acetyl cation

ch3co+

402

CH₂OOH

CH2OOH radical

ch2ooh

403

CH₃OO

methylperoxy radical

ch3oo

404

CH₃OO^-

methylperoxy anion

ch3oo-

405

CH₃OO⁺

methylperoxy cation

ch3oo+

406

CH₂CHOH

ethenol

ch2choh

407

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

408

CH₃OOH

Methyl peroxide

ch3ooh

409

H₂OH₂CO

water formaldehyde dimer

h2oh2co

410

CH₃OHH₂O

methanol water dimer

ch3ohh2o

411

H₂OCH₃OH

water methanol dimer

h2och3oh

412

ZnF₂

Zinc difluoride

znf2

413

FCN

Cyanogen fluoride

fcn

414

ClCN

chlorocyanogen

clcn

415

ICN

Cyanogen iodide

icn

416

MgCl₂

Magnesium dichloride

mgcl2

417

CaCl₂

Calcium Chloride

cacl2

418

ZnCl₂

Zinc dichloride

zncl2

419

CaBr₂

Calcium dibromide

cabr2

420

CaF₂

Calcium difluoride

caf2

421

BrNO

Nitrosyl bromide

brno

422

INO

Nitrosyl iodide

ino

423

CF₂^-

Difluoromethylene anion

cf2-

424

CF₂⁺

Difluoromethylene cation

cf2+

425

CCl₂

dichloromethylene

ccl2

426

CCl₂^-

dichloromethylene anion

ccl2-

427

CCl₂⁺

dichloromethylene cation

ccl2+

428

SiCl₂

Dichlorosilylene

sicl2

429

FOO

Dioxygen monofluoride radical

foo

430

ClOO

chloroperoxy radical

cloo

431

ClOO⁺

chloroperoxy cation

cloo+

432

OClO⁺

Chlorine dioxide cation

oclo+

433

ClS₂

Sulfur chloride

cls2

434

NF₂

Difluoroamino radical

nf2

435

NF₂⁺

Difluoroamino cation

nf2+

436

F₂O

Difluorine monoxide

f2o

437

SF₂⁺

sulfur difluoride cation

sf2+

438

Cl₂O

Dichlorine monoxide

cl2o

439

BrOCl

Bromine hypochlorite

brocl

440

BrOBr

Bromine oxide

brobr

441

I₃^-

triiodide

i3-

442

HCCF⁺

fluoroacetylene cation

hccf+

443

HFCO

formyl fluoride

hfco

444

COHCl

Formyl chloride

cohcl

445

COHBr

Formyl bromide

cohbr

446

BHF₂

Difluoroborane

bhf2

447

BHCl₂

Borane, dichloro-

bhcl2

448

HOClO

Chlorous acid

hoclo

449

CH₂FCl

fluorochloromethane

ch2fcl

450

CH₂FI

fluoroiodomethane

ch2fi

451

CH₂ClI

chloroiodomethane

ch2cli

452

CH₂BrI

bromoiodomethane

ch2bri

453

CH₂I₂

Diiodomethane

ch2i2

454

CH₂CHF⁺

fluoroethene cation

ch2chf+

455

C₂H₃Cl

Ethene, chloro-

ch2chcl

456

C₂H₃Br

vinyl bromide

c2h3br

457

C₂H₃I

Vinyl iodide

c2h3i

458

CH₃OCl

methyl hypochlorite

ch3ocl

459

C₂H₅F

fluoroethane

c2h5f

460

CH₃CH₂Cl

Ethyl chloride

c2h5cl

461

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

462

C₂H₅I

Ethyl iodide

c2h5i

463

XeF₂

Xenon difluoride

xef2

464

C₄⁺

Carbon tetramer cation

c4+

465

C₂H₃CCH

1-Buten-3-yne

c2h3cch

466

H₂CCCCH₂

Butatriene

h2cccch2

467

C₄H₆

Cyclobutene

c822355

468

C₄H₆

Methylenecyclopropane

c6142730

469

CH₂CCHCH₃

1,2-Butadiene

butad12

470

CH₃CCCH₃

2-Butyne

c503173

471

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

472

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

473

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

474

B(CH₃)₃

trimethylborane

bme3

475

Al(CH₃)₃

trimethyl aluminum

tma

476

C(CH₃)₃

Tert-butyl radical

tbutyl

477

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

478

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

479

CH₃CH(CH₃)CH₃

Isobutane

isobutane

480

SiH(CH₃)₃

trimethylsilane

trimsi

481

C₂N₂⁺

Cyanogen cation

c2n2+

482

P₄

Phosphorus tetramer

483

HCCCN

Cyanoacetylene

hcccn

484

C₃H₃N

acrylonitrile

ch2chcn

485

C₃H₇N

Cyclopropylamine

cpram

486

C₃H₇N

Azetidine

azet

487

C₂H₈N₂

Ethylenediamine

ethdiam

488

CH₃NHNHCH₃

dimethyl hydrazine

dmh

489

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

490

N(CH₃)₃

Trimethylamine

trimeam

491

As(CH₃)₃

trimethyl arsine

tmas

492

Li₂O₂

dilithium dioxide

li2o2

493

K₂O₂

dipotassium dioxide

k2o2

494

B₂O₂

Diboron dioxide

b2o2

495

CO₃^--

carbonate

co3--

496

NO₃

Nitrogen trioxide

no3

497

SO₃^-

Sulfur trioxide anion

so3-

498

SO₃⁺

Sulfur trioxide cation

so3+

499

TeO₃

Tellurium trioxide

teo3

500

HCO₃^-

bicarbonate anion

hco3-

501

HSO₃

Hydroxysulfonyl radical

hso3

502

C₂H₂CO

cyclopropenone

c2h2co

503

HCCCHO

2-propynal

hcccho

504

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

505

H₂CS₃

thiocarbonic acid

h2cs3

506

CH₃COO^-

acetate anion

ch3coo-

507

CH₃ONO

Methyl nitrite

ch3ono

508

H₃BO₃

Boric acid

h3bo3

509

C₃H₄O

2-Propyn-1-ol

c107197

510

C₃H₄O

allenol

c9000071

511

C₃H₄O

Cyclopropanone

cpone

512

C₃H₄O

Methylketene

c6004440

513

NH₂CONH₂⁺

Urea cation

urea+

514

NH₂CSNH₂

Thiourea

thiourea

515

C₂H₄O₂

1,3-dioxetane

c2h4o2

516

CH₃COOH

Acetic acid

ch3cooh

517

CH₃OCHO

methyl formate

ch3ocho

518

CHOCH₂OH

hydroxy acetaldehyde

haa

519

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

520

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

521

HCOOHH₂O

Formic acid water dimer

hcoohh2o

522

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

523

CH₃CONH₂

Acetamide

acetamide

524

C₂H₅OO

ethylperoxy radical

c2h5oo

525

C₃H₆O

Propylene oxide

prox

526

C₃H₆S

Thietane

thietane

527

C₃H₆S

Thiirane, methyl-

methiirane

528

C₂H₆O₂

1,2-Ethanediol

ethdiol

529

CH₃OOCH₃

dimethylperoxide

dmp

530

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

531

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

532

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

533

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

534

C₃H₇SH

1-Propanethiol

prsh

535

CH₃CHSHCH₃

2-Propanethiol

isoprsh

536

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

537

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

538

Na₂F₂

Sodium Fluoride Dimer

na2f2

539

Na₂Cl₂

Disodium dichloride

na2cl2

540

C₂F₂

difluoroacetylene

c2f2

541

C₂Cl₂

dichloroacetylene

c2cl2

542

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

543

ClNO₂

Nitryl chloride

clno2

544

BrONO

Bromine nitrite

brono

545

N₂F₂

(Z)-Difluorodiazene

n2f2_z

546

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

547

COFCl

Carbonic chloride fluoride

cofcl

548

CCl₂O

Phosgene

cl2co

549

COBr₂

Carbonic dibromide

cobr2

550

BF₃^-

Borane, trifluoro- anion

bf3-

551

AlF₂Cl

Aluminum chloride difluoride

alclf2

552

AlFCl₂

Aluminum dichloride fluoride

alcl2f

553

AlCl₃

Aluminum trichloride

alcl3

554

AlBr₃

Aluminum Bromide

albr3

555

ClO₃

Chlorine trioxide

clo3

556

ClO₃^-

chlorate anion

clo3-

557

BrO₃^-

Bromate anion

bro3-

558

CF₃

Trifluoromethyl radical

cf3

559

CCl₃

Trichloromethyl radical

ccl3

560

CCl₃^-

Trichloromethyl anion

ccl3-

561

CCl₃⁺

Trichloromethyl cation

ccl3+

562

SiCl₃

trichlorosilyl radical

sicl3

563

SiCl₃⁺

trichlorosilyl cation

sicl3+

564

FSSF

Difluorodisulfane

fssf

565

S₂F₂

Thio-thionyl fluoride

s2f2

566

SOCl₂

thionyl chloride

socl2

567

SeOCl₂

selenium oxychloride

seocl2

568

NF₃^-

Nitrogen trifluoride anion

nf3-

569

NF₃⁺

Nitrogen trifluoride cation

nf3+

570

PF₃

Phosphorus trifluoride

pf3

571

AsF₃

Arsenic trifluoride

asf3

572

PCl₃

Phosphorus trichloride

pcl3

573

SbF₃

Antimony Trifluoride

sbf3

574

SbCl₃

Antimony Trichloride

sbcl3

575

AsBr₃

Arsenic tribromide

asbr3

576

NI₃

Nitrogen triiodide

ni3

577

PI₃

Phosphorus triiodide

pi3

578

ClSSCl

Disulfur dichloride

s2cl2

579

BrF₃

Bromine trifluoride

brf3

580

IF₃

iodone trifluoride

if3

581

CHF₂Cl

difluorochloromethane

chf2cl

582

CHFCl₂

fluorodichloromethane

chfcl2

583

SiHCl₃

Trichlorosilane

sihcl3

584

CHF₂I

difluoroiodomethane

chf2i

585

CHFClI

fluorochloroiodomethane

chfcli

586

CHCl₂I

dichloroiodomethane

chcl2i

587

CHClBr₂

Methane, dibromochloro-

chclbr2

588

CHBr₃

bromoform

chbr3

589

CHI₃

Iodoform

chi3

590

C₂H₂F₂

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

c2h2f2e

591

C₂H₂F₂

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

c2h2f2z

592

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

593

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

594

CHClCHCl

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

chclchcle

595

CHClCHCl

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

chclchclz

596

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

597

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

598

CH₃COF

Acetyl fluoride

ch3cof

599

CH₂ClCHO

chloroacetaldehyde

ch2clcho

600

CH₃COCl

Acetyl Chloride

ch3cocl

601

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

602

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

603

CH₂CFCH₃

2-fluoropropene

2fpro

604

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

605

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

606

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

607

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

608

CH₃CH₂CH₂Br

n-propyl bromide

prbr

609

CH₃CHBrCH₃

i-propyl bromide

iprbr

610

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

611

C₅H₅

cyclopentadienyl radical

c5h5

612

C₅H₅^-

cylopentadienyl anion

c5h5-

613

C₅H₆

1,3-Cyclopentadiene

c542927

614

C₅H₆

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

c78808

615

C₅H₆

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

c2004695

616

C₅H₆

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

c1574409

617

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

618

C₅H₆

Cyclopropylacetylene

c6746947

619

C₅H₇

1,3-pentadienyl radical

pdyl

620

C₅H₇

cyclopentenyl radical

cpyl

621

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

622

C₅H₈

1,2-Pentadiene

c591957

623

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

624

C₅H₈

1,3-Pentadiene, (E)-

c2004708

625

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

626

C₅H₈

1,4-Pentadiene

c591935

627

C₅H₈

1-pentyne

a1pentyne

628

C₅H₈

2,3-Pentadiene

c591968

629

C₅H₈

Cyclobutane, methylene-

c1120565

630

C₅H₈

Cyclopentene

c142290

631

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

632

C₅H₁₀

1-Butene, 2-methyl-

c563462

633

C₅H₁₀

2-Butene, 2-methyl-

c513359

634

C₅H₁₀

2-Pentene, (E)-

c646048

635

C₅H₁₀

2-Pentene, (Z)-

c627203

636

C₅H₁₀

Cyclopentane

c287923

637

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

638

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

639

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

640

C₅H₁₂

Butane, 2-methyl-

buta2

641

C₅H₁₂

Pentane

pentane

642

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

643

Si(CH₃)₄

tetramethylsilane

tms

644

N₂O₃

Dinitrogen trioxide

n2o3

645

C₃H₂N₂

Malononitrile

c3h2n2

646

C₂H₃N₃

1H-1,2,4-Triazole

c288880

647

C₃H₄N₂

1H-Pyrazole

1hpyraz

648

C₄H₅N

(E)-2-Butenenitrile

c627269

649

C₄H₅N

(Z)-2-Butenenitrile

c1190767

650

C₄H₅N

2H-pyrrole

pyrrole2

651

C₄H₅N

3H-pyrrole

pyrrole3

652

C₄H₅N

Cyclopropanecarbonitrile

c5500210

653

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

654

C₃H₆N₂

3-Aminopropionitrile

c151188

655

C₅H₈

Bicyclo[2.1.0]pentane

c185944

656

C₅H₈

Spiropentane

c157404

657

C₄H₉N

Cyclobutylamine

cbam

658

C₄H₉N

Pyrrolidine

pyrrolidine

659

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

660

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

661

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

662

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

663

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

664

C₃O₂⁺

Carbon suboxide cation

c3o2+

665

CaCO₃

Calcium Carbonate

caco3

666

PO₄^---

phosphate

po4---

667

SO₄^--

sulfate

so4--

668

HSO₄^-

bisulfate anion

hso4-

669

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

670

H₂SO₄

Sulfuric acid

h2so4

671

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

672

CH₃NO₃

Methyl nitrate

ch3no3

673

H₃PO₄

Phosphoric Acid

h3po4

674

C₄H₄O⁺

Furan cation

furan+

675

C₄H₄S

Thiophene

furans

676

C₃H₄O₂

β–Propiolactone

beta

677

C₃H₄O₂

2-Propenoic acid

propenoic2

678

C₃H₄O₂

propanedial

679

C₃H₄O₂

propenalol

680

C₂H₄O₃

trioxolane124

triox

681

HOCH₂COOH

Hydroxyacetic acid

hac

682

CH₂CHCONH₂

Acrylamide

c79061

683

CH₅N₃S

Hydrazinecarbothioamide

c79196

684

H₂NCH₂COOH

Glycine

glycine

685

C₄H₆O

cis-2-butenal

butenal2c

686

C₄H₆O

Cyclobutanone

cbutone

687

C₄H₆O

Furan, 2,3-dihydro-

furan23h

688

C₄H₆O

Furan, 2,5-dihydro-

furan25h

689

CH₂CHOCHCH₂

Vinyl ether

vinylether

690

CHOCHCHCH₃

2-Butenal

butenal2

691

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

692

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

693

C₂H₆N₂O

Urea, methyl-

c598505

694

C₃H₆O₂

1,3-Dioxolane

dioxolane

695

CH₃COOCH₃

methyl acetate

aame

696

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

697

C₃H₇NO

dimethylformamide

dmf

698

C₃H₇NO

Propanamide

propanam

699

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

700

C₄H₈O

Cyclobutanol

c2919235

701

C₄H₈O

Furan, tetrahydro-

thf

702

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

703

CH₃COCH₂CH₃

2-Butanone

buta2one

704

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

705

CHOCH₂CH₂CH₃

Butanal

butanal

706

C₃H₈O₂

1,3-Propanediol

c504632

707

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

708

C₃H₈O₂

Methane, dimethoxy-

c109875

709

C₃H₈O₂

Propylene glycol

c57556

710

C₃H₈S₂

1,3-Propanedithiol

c109808

711

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

712

C₄H₁₀O

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

butanol2

713

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

714

C₄H₁₀O

Propane, 2-methoxy-

c598538

715

C₄H₁₀O⁺

1-Butanol cation

butanol1+

716

C₂H₅SC₂H₅

Diethyl sulfide

etset

717

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

718

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

719

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

720

FNO₃

Fluorine nitrate

fno3

721

ClONO₂

Chlorine nitrate

clono2

722

TiCl₄

Titanium tetrachloride

ticl4

723

ClO₄^-

perchlorate anion

clo4-

724

BF₄^-

tetrafluoroboron anion

bf4-

725

ClFO₃

Perchloryl fluoride

clfo3

726

SO₂Cl₂

Sulfuryl chloride

so2cl2

727

F₃NO

Nitrogen trifluoride oxide

f3no

728

F₃PO

Phosphoryl fluoride

pf3o

729

Cl₃PO

Phosphoryl chloride

pcl3o

730

CF₄

Carbon tetrafluoride

cf4

731

SiF₄

Silicon tetrafluoride

sif4

732

CFCl₃

Trichloromonofluoromethane

cfcl3

733

CCl₄⁺

Carbon tetrachloride cation

ccl4+

734

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

735

SiCl₄

Silane, tetrachloro-

sicl4

736

CF₃I

trifluoroiodomethane

cf3i

737

CBrCl₃

Methane, bromotrichloro-

cbrcl3

738

CCl₃I

trichloroiodomethane

ccl3i

739

CFClBrI

fluorochlorobromoiodomethane

cfclbri

740

CF₂I₂

difluorodiiodomethane

cf2i2

741

CBr₄

Carbon tetrabromide

cbr4

742

CCl₂I₂

dichlorodiiodomethane

ccl2i2

743

CBr₃I

tribromoiododmethane

cbr3i

744

CI₄

tetraiodomethane

ci4

745

SiI₄

silicon tetraiodide

sii4

746

C₂HF₃

Trifluoroethylene

c2hf3

747

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

748

CHClCCl₂

Trichloroethylene

chclccl2

749

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

750

HSO₃F

Fluorosulfonic acid

hso3f

751

CHClCCHCl

1,3-dichloroallene

chclcchcl

752

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

753

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

754

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

755

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

756

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

757

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

758

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

759

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

760

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

761

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

762

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

763

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

764

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

765

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

766

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

767

CH₃CClCHCH₃

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

bute2cl2e

768

CH₃CClCHCH₃

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

bute2cl2z

769

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

770

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

771

C₄H₉F

1-fluorobutane

butaf1

772

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

773

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

774

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

775

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

776

XeF₄

Xenon tetrafluoride

xef4

777

C₆H₄

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

c6h4e

778

C₆H₄

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

c6h4z

779

C₆H₄

Benzyne

benzyne

780

C₆H₅

phenyl

781

C₆H₆

2,4-Hexadiyne

hexadiyne

782

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

783

C₆H₆⁺

Benzene cation

c6h6+

784

C₆H₈

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

c821078

785

C₆H₈

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

hexatri135

786

C₆H₈

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

hetr234c

787

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

788

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

789

C₆H₈

3-Methylenecyclopentene

c930267

790

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

791

C₆H₈

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

c30830207

792

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

793

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

794

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

795

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

796

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

797

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

798

C₆H₁₀

1-Hexyne

hexyne1

799

C₆H₁₀

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

hexdi24ee

800

C₆H₁₀

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

hexdi24ez

801

C₆H₁₀

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

hexdi24zz

802

C₆H₁₀

2-Hexyne

c764352

803

C₆H₁₀

cyclohexene

804

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

805

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

806

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

807

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

808

C₆H₁₂

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

dmcb12t

809

C₆H₁₂

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

dmcb13t

810

C₆H₁₂

(E)-2-Hexene

e2hexene

811

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

812

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

813

C₆H₁₂

(Z)-hex-2-ene

z2hexene

814

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

815

C₆H₁₂

3-methylenepentane

c760214

816

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

817

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

818

C₆H₁₂

Cyclohexane

cyclohexane

819

C₆H₁₂

Cyclopentane, methyl-

c96377

820

C₆H₁₂

Ethylcyclobutane

c4806615

821

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

822

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

823

C₆H₁₄

Hexane

hexane

824

C₆H₁₄

Pentane, 2-methyl-

penta2

825

C₆H₁₄

Pentane, 3-methyl-

penta3

826

C₄N₂

2-Butynedinitrile

c4n2

827

C₂H₂N₄

sym-tetrazine

ttz

828

C₃H₃N₃

1,3,5-Triazine

triazine135

829

CH₃N₅

5-Aminotetrazole

c4418615

830

C₄H₄N₂

1,3-Diazine

diazine13

831

C₄H₄N₂

Pyrazine

pyrazine

832

C₄H₄N₂

Pyridazine

pyridazine

833

C₄H₄N₂

Succinonitrile

c110612

834

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

835

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

836

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

837

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

838

C₅H₅N

E-2,4-pentadienenitrile

bdcn

839

C₅H₅N

Pyridine

pyridine

840

B₃N₃H₆

borazine

841

C₆H₆

Fulvene

fulvene

842

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

843

C₅H₇N

(E)-2-Pentenenitrile

c26294984

844

C₅H₇N

(E)-3-Pentenenitrile

c16529661

845

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

846

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

847

C₅H₇N

Cyclobutanecarbonitrile

c4426113

848

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

849

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

850

C₅H₉N

Pentanenitrile

c110598

851

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

852

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

853

C₅H₁₁N

Cyclopentanamine

cypentam

854

C₅H₁₁N

Piperidine

piper

855

C₄H₁₂N₂

1,2-Butanediamine

c4426486

856

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

857

Li₂CO₃

Lithium Carbonate

li2co3

858

C₂O₄^--

oxalate anion

c2o4

859

C₂H₃NO₃

Oxamic acid

oxamic

860

C₄H₄O₂

2(5H)-Furanone

furanone

861

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

862

C₂H₄N₂O₂

Oxalamide

oxalamide

863

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

864

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

865

C₄H₅NO

3-Methylisoxazole

isox3m

866

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

867

C₄H₅NS

4-Methylthiazole

c693958

868

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

869

C₅H₆O

2-methylfuran

furan2m

870

C₅H₆O

3-Methylfuran

furan3m

871

C₅H₆S

Thiophene, 2-methyl-

c554143

872

C₅H₆S

Thiophene, 3-methyl-

c616444

873

C₄H₆O₂

2,3-Butanedione

c431038

874

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

875

C₄H₆O₂

Crotonic Acid

crot

876

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

877

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

878

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

879

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

880

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

881

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

882

C₄H₆OS

Vinyl sulfoxide

c1115157

883

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

884

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

885

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

886

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

887

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

888

C₄H₇NO

2-Pyrrolidinone

c616455

889

C₄H₇NO

Methacrylamide

c79390

890

C₄H₇NO

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

c1120645

891

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

892

C₃H₇ONO

Propyl nitrite

prono

893

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

894

CH₃CH(NH₂)COOH

Alanine

alanine

895

CH₃NHCH₂COOH

Sarcosine

sarcosine

896

NH₂CH₂CH₂COOH

β–alanine

betaalanine

897

NH₂COOC₂H₅

Urethane

urethane

898

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

899

C₅H₈O

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

c1487156

900

C₅H₈O

Methyl cyclopropyl ketone

c765435

901

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

902

NH₂CONHC₂H₅

Urea, ethyl-

c625525

903

C₄H₈O₂

1,3-Dioxane

dioxan13

904

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

905

C₄H₈O₂

1,4-Dioxane

dioxan14

906

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

907

C₄H₈OS

s-Ethyl thioacetate

c625605

908

C₃H₈O₃

1,2,3-Propanetriol

glycerin

909

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

910

C₄H₉NO

Butanamide

c541355

911

C₄H₉NO

Propanamide, 2-methyl-

c563837

912

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

913

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

914

C₅H₁₀O

2-Pentanone

mpk

915

C₅H₁₀O

Cyclopentanol

c96413

916

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

917

C₅H₁₀O

Pentanal

pal

918

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

919

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

920

C₅H₁₀S

Cyclopentanethiol

c1679078

921

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

922

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

923

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

924

C₄H₁₀O₂

1,3-Butanediol

budiol13

925

C₄H₁₀O₂

1,4-Butanediol

budiol14

926

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

927

C₄H₁₀OS

Diethyl sulfoxide

c70291

928

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

929

C₄H₁₁NO

Diethylhydroxylamine

c3710847

930

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

931

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

932

C₅H₁₂O

1-Pentanol

pentanol1

933

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

934

C₅H₁₂O

2-Pentanol

peol2

935

C₅H₁₂O

3-Pentanol

pentan3ol

936

C₅H₁₂O

Butane, 1-methoxy-

meobu

937

C₅H₁₂O

Propane, 1-ethoxy-

proet

938

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

939

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

940

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

941

C₅H₁₂S

1-Pentanethiol

c110667

942

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

943

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

944

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

945

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

946

C₅H₁₂S

Ethyl propyl sulfide

c4110503

947

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

948

C₅H₁₂S

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

c6163640

949

CF₃CN

Acetonitrile, trifluoro-

cf3cn

950

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

951

B₂F₄

Diboron tetrafluoride

b2f4

952

B₂Cl₄

Diboron tetrachloride

b2cl4

953

C₂F₄

Tetrafluoroethylene

c2f4

954

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

955

C₂FCl₃

fluorotrichloroethene

c2fcl3

956

C₂Cl₄

Tetrachloroethylene

c2cl4

957

AsF₅

Arsenic pentafluoride

asf5

958

PCl₅

Phosphorus pentachloride

pcl5

959

SbCl₅

Antimony pentachloride

sbcl5

960

BrF₅

bromine pentafluoride

brf5

961

ClF₅

chlorinepentafluoride

clf5

962

IF₅

pentafluoroiodine

if5

963

CF₃CHO

trifluoroacetaldehyde

cf3cho

964

CCl₃CHO

trichloroacetaldehyde

ccl3cho

965

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

966

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

967

CF₃COOH

trifluoroacetic acid

cf3cooh

968

C₄H₃ClO

Furan, 2-chloro

fur2cl

969

C₄H₃ClO

Furan,3-chloro

fur3cl

970

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

971

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

972

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

973

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

974

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

975

C₄H₈Cl₂

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

c2211678

976

C₄H₈Cl₂

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

c4028562

977

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

978

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

979

C₆H₅CH₂

benzyl radical

benzyl

980

C₆H₅CH₃

toluene

981

C₇H₈

cycloheptatriene

cht

982

C₇H₈

Norbornadiene

norbor

983

C₇H₈

Quadricyclane

qucy

984

C₇H₁₂

Norbornane

nor

985

C₇H₁₆

2-methylhexane

2mhex

986

C₇H₁₆

3-methylhexane

hex3m

987

C₇H₁₆

heptane

988

C₆H₇N

2-Methylpyridine

989

C₆H₅NH₂

aniline

990

C₆H₁₃N

2-Methylpiperidine

pip2m

991

C₆H₁₃N

cyclohexanamine

cham

992

C₆H₁₅N

triethylamine

tea

993

N₂O₅

Dinitrogen pentoxide

n2o5

994

C₄H₂O₃

Maleic Anhydride

malan

995

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

996

C₆H₅O

phenoxy radical

phenoxy

997

C₅H₅NO

2(1H)-Pyridinone

c72762006

998

C₅H₅NO

2(3H)-Pyridinone

c9000048

999

C₅H₅NO

2(5H)-Pyridinone

c9000037

1000

C₅H₅NO

2-Pyridinol

c109104

1001

C₅H₅NO

3(2H)-Pyridinone

c9000004

1002

C₅H₅NO

3(4H)-Pyridinone

c9000026

1003

C₅H₅NO

3(6H)-Pyridinone

c9000015

1004

C₅H₅NO

3-Pyridinol

c109002

1005

C₅H₅NO

4(1H)-Pryidinone

c9000060

1006

C₅H₅NO

4(3H)-Pryidinone

c9000059

1007

C₅H₅NO

4-Pyridinol

c626642

1008

C₆H₅OH

phenol

1009

C₆H₆O

2,4-Cyclohexadienone

c24599573

1010

C₆H₅SH

Benzenethiol

phsh

1011

HO₂CCHNH₂CH₂OH

Serine

serine

1012

C₄H₈O₂S

Sulfolane

sulfolane

1013

CH(C₂H₃)₃

trivinyl methane

tvm

1014

C₆H₁₀O

cyclohexanone

chexo

1015

C₆H₁₂O

hexanal

c6h12o

1016

C₃H₇OC₃H₇

di-n-propyl ether

propr

1017

CF₃COF

trifluoroacetyl fluoride

cf3cof

1018

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1019

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1020

CF₃CHCl₂

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

cf3chcl2

1021

CHCl₂CClF₂

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

chcl2cclf2

1022

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1023

C₆H₅F

Fluorobenzene

bzf

1024

C₆H₅Cl

chlorobenzene

bzcl

1025

C₆H₅Br

bromobenzene

bzbr

1026

C₆H₅CCH

phenylacetylene

phac

1027

C₈H₆

benzocyclobutadiene

bcbd

1028

C₈H₆

Pentalene

pentalene

1029

C₆H₅CHCH₂

Styrene

styrene

1030

C₈H₈

cyclooctatetraene

cot

1031

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1032

CH₃C₆H₄CH₃

meta-xylene

mxylene

1033

CH₃C₆H₄CH₃

paraxylene

pxylene

1034

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1035

C₈H₁₆

cyclooctane

cyclooct

1036

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1037

C₈H₁₈

Octane

c8h18

1038

C₆H₅CN

phenyl cyanide

phcn

1039

C₄O₄^--

squarate dianion

c4o4--

1040

S₈

Octasulfur

1041

C₆H₄O₂

parabenzoquinone

pbq

1042

C₄H₄N₂O₂

Uracil

uracil

1043

C₆H₅OCH₃

Anisole

anisole

1044

C₆H₁₂O₂

Methyl pivalate

c598981

1045

C₆H₁₂O₂

Hexanoic acid

hexa

1046

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1047

CF₂ClCF₂Cl

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

cf2clcf2cl

1048

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1049

CF₂ClCFCl₂

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

cf2clcfcl2

1050

CF₃CCl₃

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

cf3ccl3

1051

C₂F₆

hexafluoroethane

c2f6

1052

IF₇

Iodine heptafluoride

if7

1053

C₆H₄F₂

metadifluorobenzene

mdfb

1054

C₆H₄F₂

orthodifluorobenzene

odfb

1055

C₉H₈

Indene

indene

1056

C₉H₈

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

snt

1057

C₉H₂₀

Nonane

nonane

1058

C₅H₄N₄

purine

1059

C₈H₇N

Indole

indole

1060

C₆H₅NO₂

Nitrobenzene

c6h5no2

1061

C₆H₅COOH

benzoic acid

benzo

1062

CH₃COC₆H₅

acetophenone

acph

1063

C₃Cl₃N₃

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

c3cl3n3

1064

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1065

C₈H₁₈O

1-Octanol

octanol

1066

C₁₀H₁₆

adamantane

1067

C₆N₄

Tetracyanoethylene

tcne

1068

C₆N₄^-

tetracyanoethylene anion

tcne-

1069

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1070

C₃F₈

perfluoropropane

c3f8

1071

Fe(CO)₅

Iron pentacarbonyl

ipc

1072

Fe(C₅H₅)₂

ferrocene

fecp2

1073

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1074

C₁₂H₈

Acenaphthylene

acenaph

1075

C₁₂H₁₀

biphenyl

1076

C₁₂H₁₀

Heptalene

heptalene

1077

C₆H₁₂O₆

Inositol

inositol

1078

C₆F₆

hexafluorobenzene

c6f6

1079

C₁₄H₁₀

Anthracene

anth

1080

C₁₄H₁₀

Phenanthrene

phenanthrene

1081

C₁₂H₁₀N₂

azobenzene

1082

C₁₆H₁₀

Pyrene

pyrene

1083

C₁₈H₁₂

Tetracene

tetracene

1084

C₆₀

Buckminsterfullerene

c60

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