CCCBDB List of Species with completed calculations

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List of which calculations are completed at mPW1PW91 /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 anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg^-	Magnesium atom anion	²P	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
63	ScH₃	Scandium trihydride	¹A₁^'	D_3h
64	ScH₃	Scandium trihydride	¹A₁	C_3v
65	GaH₃	Gallium trihydride	¹A₁^'	D_3h
66	BH₄	borohydride	²B₂	C_2v
67	BH₄^-	borohydride anion	¹A₁	T_d
68	C	Carbon atom	³P₀	K_h
69	C	Carbon atom	³P₁	K_h
70	C^-	Carbon atom anion	²D	K_h
71	C⁺	Carbon atom cation	²P	K_h
72	Si	Silicon atom	³P	K_h
73	Si	Silicon atom	¹S	K_h
74	Si^-	Silicon atom anion	⁴S	K_h
75	Si⁺	Silicon atom cation	²P	K_h
76	Ge	Germanium atom	³P	K_h
77	Ge^-	Germanium anion	⁴S	K_h
78	Ge⁺	Germanium cation	²P	K_h
79	CH	Methylidyne	²Π_1/2	C_∞v
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	³B₁	C_2v
92	GeH₂	germylene	¹A₁	C_2v
93	GeH₂^-	germylene anion	²B₁	C_2v
94	CH₃	Methyl radical	²A₁	D_3h
95	CH₃^-	methyl anion	¹A₁	C_3v
96	CH₃⁺	methyl cation	¹A₁^'	D_3h
97	SiH₃	Silyl radical	²A₁	C_3v
98	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
99	GeH₃	Germyl radical	²A₁	C_3v
100	GeH₃⁺	germyl cation	¹A₁^'	D_3h
101	CD₄	methane-d4	¹A₁	T_d
102	CH₂D₂	methane-d2	¹A₁	C_2v
103	CH₃D	methane-d	¹A₁	C_3v
104	CH₄	Methane	¹A₁	T_d
105	CH₄^-	Methane anion	²A₁	T_d
106	CH₄^-	Methane anion	²A₁	C_3v
107	CHD₃	methane-d3	¹A₁	C_3v
108	SiH₂D₂	silane-d2
109	SiH₄	Silane	¹A₁	T_d
110	GeH₄	Germane	¹A₁	T_d
111	SiH₅⁺	Silane, protonated
112	N	Nitrogen atom	⁴S	K_h
113	N	Nitrogen atom	²D	K_h
114	N^-	Nitrogen atom anion	³S	K_h
115	N⁺	Nitrogen atom cation	³P	K_h
116	P	Phosphorus atom	⁴S	K_h
117	P^-	Phosphorus atom anion	³P	K_h
118	P⁺	Phosphorus atom cation	³P	K_h
119	V	Vanadium atom	⁴F	K_h
120	V⁺	Vanadium atom cation	⁵D	K_h
121	As	Arsenic atomic	⁴S	K_h
122	As^-	Arsenic anion	³P	K_h
123	As⁺	Arsenic cation	³P	K_h
124	PH	phosphorus monohydride	³Σ^-	C_∞v
125	AsH	Arsenic monohydride	³Σ	C_∞v
126	AsH	Arsenic monohydride	¹Σ	C_∞v
127	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
128	NH₂	Amino radical	²B₁	C_2v
129	NH₂⁺	Amino cation	³B₁	C_2v
130	NH₂⁺	Amino cation	¹A₁	C_2v
131	AsH₂	Arsenic dihydride	²A₁	C_2v
132	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
133	NH₃	Ammonia	¹A₁	C_3v
134	NH₃^-	Ammonia anion	²A₁	C_3v
135	NH₃⁺	ammonia cation	²A₂^"	D_3h
136	PH₃	Phosphine	¹A₁	C_3v
137	PH₃⁺	Phosphine cation	²A₁	C_3v
138	AsH₃	Arsine	¹A₁	C_3v
139	AsH₃⁺	Arsine cation	²A₁	C_3v
140	AsH₄⁺	Arsonium
141	NH₄	Ammonium radical
142	NH₄⁺	ammonium cation	¹A₁	T_d
143	PH₄	Phosphoranyl radical
144	PH₄⁺	phosphonium cation
145	O	Oxygen atom	³S	K_h
146	O^-	Oxygen atom anion	²P	K_h
147	O⁺	Oxygen atom cation	⁴S	K_h
148	S	Sulfur atom	³P	K_h
149	S	Sulfur atom
150	S^-	Sulfur atom anion	²P	K_h
151	S⁺	Sulfur atom cation	⁴S	K_h
152	Se	Selenium atom	³P	K_h
153	Se^-	Selenium atom anion	²P	K_h
154	Se⁺	Selenium atom cation	⁴S	K_h
155	OH	Hydroxyl radical	²Π	C_∞v
156	OH^-	hydroxide anion	¹Σ	C_∞v
157	OH⁺	hydoxyl cation	³Σ	C_∞v
158	HS	Mercapto radical	²Π	C_∞v
159	HS^-	mercapto anion	¹Σ	C_∞v
160	HS⁺	sulfur monohydride cation	³Σ	C_∞v
161	CrH	Chromium hydride	⁶Σ	C_∞v
162	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
163	HSe	Selenium monohydride	²Π	C_∞v
164	HSe^-	selenium monohydride anion	¹Σ	C_∞v
165	HSe⁺	selenium monohydride cation	³Σ	C_∞v
166	H₂O	Water	¹A₁	C_2v
167	H₂O^-	water anion	²A₁	C_2v
168	H₂O^-	water anion	²A^'	C_s
169	H₂O⁺	water cation	²B₁	C_2v
170	HDO	Water-d1	¹A₁	C_2v
171	H₂S	Hydrogen sulfide	¹A₁	C_2v
172	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
173	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
174	H₂Se	Hydrogen selenide	¹A₁	C_2v
175	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
176	H₃O⁺	hydronium cation	¹A₁	C_3v
177	H₃S⁺	Sulfonium cation	¹A₁	C_3v
178	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
179	F	Fluorine atom	²P	K_h
180	F^-	Fluorine atom anion	¹S	K_h
181	F⁺	Fluorine atom cation	³S	K_h
182	F⁺	Fluorine atom cation	¹D	K_h
183	Cl	Chlorine atom	²P	K_h
184	Cl^-	Chlorine atom anion	¹S	K_h
185	Cl⁺	Chlorine atom cation	³P	K_h
186	Cl⁺	Chlorine atom cation	¹D	K_h
187	Br	Bromine atom	²P	K_h
188	Br^-	Bromine atom anion	¹S	K_h
189	Br⁺	Bromine atom cation	³P	K_h
190	DF	Hydrofluoric acid-d	¹Σ	C_∞v
191	HF	Hydrogen fluoride	¹Σ	C_∞v
192	HF^-	hydrogen fluoride anion	²Σ	C_∞v
193	HF⁺	hydrogen fluoride cation	²Π	C_∞v
194	HCl	Hydrogen chloride	¹Σ	C_∞v
195	HCl^-	hydrogen chloride anion	²Σ	C_∞v
196	HCl⁺	hydrogen chloride cation	²Π	C_∞v
197	HBr	hydrogen bromide	¹Σ	C_∞v
198	HBr^-	hydrogen bromide anion	²Σ	C_∞v
199	HBr⁺	hydrogen bromide cation	²Π	C_∞v
200	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
201	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
202	Ne	Neon atom	¹S	K_h
203	Ne	Neon atom
204	Ne^-	Neon atom anion	²S	K_h
205	Ne⁺	Neon atom cation	²P	K_h
206	Ar	Argon atom	¹S	K_h
207	Ar^-	Argon atom anion	²S	K_h
208	Ar⁺	Argon atom cation	²P	K_h
209	Kr	Krypton atom	¹S	K_h
210	Kr⁺	Krypton cation	²P	K_h
211	HeLi⁺	Helium Lithium cation
212	NeH	neon hydrogen	²Σ	C_∞v
213	ArH⁺	Argon hydride cation	¹Σ	C_∞v
214	KrH⁺	Protonated Krypton	¹Σ	C_∞v
215	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
216	Li₂	Lithium diatomic	¹Σ_g	D_∞v
217	NaLi	lithium sodium	¹Σ	C_∞v
218	Na₂	Sodium diatomic	¹Σ_g	D_∞h
219	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
220	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
221	LiBe	Lithium Beryllium	²Σ	C_∞v
222	LiMg	Lithium magnesium	²Σ	C_∞v
223	NaBe	Sodium Beryllium	²Σ	C_∞v
224	NaMg	Sodium Magnesium	²Σ	C_∞v
225	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
226	Be₂	Beryllium diatomic	³Π_g	D_∞h
227	BeMg	Beryllium Magnesium	¹Σ	C_∞v
228	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
229	LiB	Lithium boride	³Π	C_∞v
230	LiAl	Lithium Aluminum
231	NaAl	Sodium aluminum	¹Σ	C_∞v
232	BeB	Beryllium monoboride	²Π	C_∞v
233	B₂	Boron diatomic	³Σ_g	D_∞h
234	B₂	Boron diatomic	¹Σ_g	D_∞h
235	B₂	Boron diatomic	⁵Σ_u	D_∞h
236	B₂⁺	Boron diatomic cation	²Π	D_∞h
237	BAl	Boron Aluminum	³Σ	C_∞v
238	BGa	Boron Gallium	³Σ	C_∞v
239	AlGa	Aluminum Gallium	³Σ	C_∞v
240	AlGa	Aluminum Gallium	¹Σ	C_∞v
241	Ga₂	Gallium diatomic	³P_iu
242	HBBH	Diborane(2)	³Σ_G	D_∞h
243	LiBH₄	Lithium borohydride	¹A₁	C_3v
244	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
245	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
246	B₂H₆	Diborane	¹A_g	D_2h
247	B₂H₆⁺	Diborane cation
248	Al₂H₆	dialane	¹A_G	D_2h
249	Ga₂H₆	digallane	¹A_G	D_2h
250	LiC	Lithium Carbide	⁴Σ	C_∞v
251	BeC	Beryllium Carbide	³Σ^-	C_∞v
252	BeC	Beryllium Carbide
253	BC	boron monocarbide	⁴Σ^-	C_∞v
254	AlC	Aluminum carbide	⁴Σ	C_∞v
255	BSi	Boron silicide	⁴Σ	C_∞v
256	BSi	Boron silicide	²Σ	C_∞v
257	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
258	C₂	Carbon diatomic	³Σ_g^-
259	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
260	SiC	silicon monocarbide	³Σ	C_∞v
261	SiC	silicon monocarbide	¹Σ	C_∞v
262	GeC	Germanium monocarbide	¹Σ	C_∞v
263	GeC	Germanium monocarbide
264	SiGe	Silicon Germanium
265	Ge₂	Germanium diatomic	³Σ_g	D_∞h
266	C₂H	Ethynyl radical	²Σ	C_∞v
267	C₂H^-	Ethynyl anion	¹Σ	C_∞v
268	C₂H₂	Acetylene	¹Σ_g	D_∞h
269	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
270	C₂H₂⁺	acetylene cation
271	CCH₂	vinylidene	³B₂	C_2v
272	H₂CC^-	vinylidene anion
273	HCCH^-	acetylene anion
274	HCCH^-	acetylene anion
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	CH₃Li	methyl lithium	¹A₁	C_3v
280	CH₂BH	methyleneborane	¹A₁	C_2v
281	C₂H₃	vinyl	²A^'	C_s
282	C₂H₃^-	vinyl anion	¹A^'	C_s
283	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
284	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
285	C₂H₄	Ethylene	¹A_g	D_2h
286	C₂H₄^-	Ethylene anion	²A_g	C_2h
287	C₂H₄⁺	Ethylene cation	²B₃	D₂
288	Si₂H₄	Disilene
289	Si₂H₄	Disilene
290	Si₂H₄	Disilene
291	CH₃BH₂	methylborane	¹A^'	C_s
292	C₂H₅	Ethyl radical	²A^'	C_s
293	C₂H₅^-	Ethyl anion	¹A^'	C_s
294	C₂H₆	Ethane	¹A_1g	D_3d
295	C₂H₆	Ethane	¹A₁^'	D_3h
296	C₂H₆⁺	ethane cation	²B_g	C_2h
297	C₂H₆⁺	ethane cation	²A_g	C_i
298	Si₂H₆	disilane	¹E_u	D_3d
299	GeH₃CH₃	methyl germane	¹A₁	C_3v
300	C₂H₇⁺	Ethane, protonated	¹A	C₂
301	LiN	Lithium Nitride	³Σ	C_∞v
302	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
303	LiP	Lithium monophosphide
304	LiP	Lithium monophosphide
305	BeN	Beryllium mononitride	⁴Σ	C_∞v
306	BeN	Beryllium mononitride	²Π	C_∞v
307	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
308	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
309	MgN	Magnesium Nitride
310	MgN	Magnesium Nitride
311	BP	Boron monophosphide	³Π	C_∞v
312	BP	Boron monophosphide	¹Σ	C_∞v
313	AlP	Aluminum monophosphide	³Σ	C_∞v
314	AlP	Aluminum monophosphide	³Π	C_∞v
315	AlP	Aluminum monophosphide	¹Σ	C_∞v
316	GaN	Gallium mononitride	³Π	C_∞v
317	GaN	Gallium mononitride	¹Σ	C_∞v
318	GaP	Gallium monophosphide	³Σ	C_∞v
319	GaP	Gallium monophosphide	¹Σ	C_∞v
320	GaAs	Gallium arsenide	³Π
321	GaAs	Gallium arsenide	¹Σ
322	BN	boron nitride	³Π	C_∞v
323	BN	boron nitride	¹Σ	C_∞v
324	CN	Cyano radical	²Σ	C_∞v
325	CN^-	cyanide anion	¹Σ	C_∞v
326	SiP	Silicon monophosphide	²Π	C_∞v
327	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
328	N₂	Nitrogen diatomic
329	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
330	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
331	PN	Phosphorus mononitride	¹Σ	C_∞v
332	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
333	AsN	Arsenic mononitride	¹Σ	C_∞v
334	AsP	Arsenic monophosphide	¹Σ	C_∞v
335	As₂	Arsenic diatomic	¹Σ_g	D_∞h
336	HCN	Hydrogen cyanide	¹Σ	C_∞v
337	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
338	HNC⁺	hydrogen isocyanide cation
339	HCP⁺	Phosphaethyne cation
340	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
341	LiNH₂	lithium amide
342	HBNH	Boranimine	¹Σ	C_∞v
343	CNH₂	Aminomethylidyne radical	²B₂	C_2v
344	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
345	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
346	HCNH	methyleneazane	²A^'	CS cis
347	HCNH	methyleneazane	²A^'	CS trans
348	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
349	H₂NN	Isodiazene
350	N₂H₂	(E)-diazene	¹A_g	C_2h
351	N₂H₂	(Z)-Diazene	¹A₁	C_2v
352	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
353	CH₂NH	Methanimine	¹A^'	C_s
354	CH₂NH⁺	Methanimine cation
355	CHNH₂	aminomethylene
356	CHNH₂⁺	Aminocarbene cation
357	CH₂PH	Phosphaethene	¹A^'	C_s
358	BH₂NH₂	Boranamine
359	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
360	N₂H₄	Hydrazine	¹A	C₂
361	N₂H₄⁺	hydrazine cation	²A_G	C_2h
362	CH₃NH₂	methyl amine	¹A^'	C_s
363	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
364	SiH₃NH₂	Silane, amino
365	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
366	BH₃PH₃	borane phosphine
367	BH₃NH₃	borane ammonia	¹A₁	C_3v
368	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
369	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
370	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
371	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
372	N₂H₇⁺	ammonia ammonium dimer
373	LiO	lithium oxide	²Σ	C_∞v
374	LiS	Lithium monosulfide	²Π	C_∞v
375	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
376	NaO	sodium monoxide	²Σ	C_∞v
377	NaS	Sodium sulfide	²Π	C_∞v
378	LiSe	Lithium monoselenide
379	BeO	beryllium oxide	¹Σ	C_∞v
380	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
381	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
382	BO	boron monoxide	²Σ	C_∞v
383	ScO	Scandium monoxide	²Σ	C_∞v
384	GaO	Gallium monoxide	²Σ	C_∞v
385	GaS	Gallium monosulfide
386	CO	Carbon monoxide	¹Σ	C_∞v
387	CO	Carbon monoxide	³Π	C_∞v
388	CO^-	carbon monoxide anion	²Π	C_∞v
389	CO⁺	carbon monoxide cation	²Σ	C_∞v
390	SiO	Silicon monoxide	¹Σ	C_∞v
391	SiS	silicon monosulfide	¹Σ	C_∞v
392	TiO	Titanium monoxide	³Δ	C_∞v
393	CSe	Carbon monoselenide	¹Σ	C_∞v
394	GeO	Germanium monoxide	¹Σ	C_∞v
395	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
396	GeS	Germanium monosulfide	¹Σ	C_∞v
397	SiSe	Silicon Monoselenide
398	SiSe⁺	Silicon Monoselenide cation
399	GeSe	Germanium monoselenide
400	NO	Nitric oxide	²Π	C_∞v
401	NO^-	nitric oxide anion	³Σ	C_∞v
402	NO⁺	nitric oxide cation	¹Σ	C_∞v
403	NS	Mononitrogen monosulfide	²Π	C_∞v
404	NS^-	nitrogen sulfide anion	³Σ	C_∞v
405	PO	Phosphorus monoxide	²Π	C_∞v
406	PS	phosphorus sulfide	²Σ	C_∞v
407	VO	Vanadium monoxide	⁴Σ^-
408	AsO	Arsenic monoxide	²Π	C_∞v
409	NSe	Nitrogen monoselenide	²Π	C_∞v
410	AsS	Arsenic monosulfide	²Π	C_∞v
411	PSe	Phosphorus monoselenide	²Π	C_∞v
412	AsSe	Arsenic monoselenide	²Π	C_∞v
413	O₂	Oxygen diatomic	³Σ_g	D_∞h
414	O₂	Oxygen diatomic	¹Δ_g	D_∞h
415	O₂^-	oxygen diatomic anion	²Π	D_∞h
416	O₂^--	dioxygen dianion
417	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
418	SO	Sulfur monoxide	³Σ	C_∞v
419	SO	Sulfur monoxide	¹Σ	C_∞v
420	SO⁺	sulfur monoxide cation	²Π	C_∞v
421	S₂	Sulfur diatomic	³Σ_g	D_∞h
422	SeO	Selenium monoxide	³Σ	C_∞v
423	Se₂	Selenium diatomic	³Σ_g	D_∞h
424	LiOH	lithium hydroxide	¹Σ	C_∞v
425	BeOH	beryllium monohydroxide	²A^'	C_s
426	BeOH	beryllium monohydroxide	²Σ	C_∞v
427	HBO	Boron hydride oxide	¹Σ	C_∞v
428	HBS	hydrogen boron sulfide	¹Σ	C_∞v
429	COH	Hydroxymethylidyne
430	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
431	HCO	Formyl radical	²A^'	C_s
432	HCO^-	formyl anion	¹A^'	C_s
433	HCO⁺	Formyl cation	¹Σ	C_∞v
434	HNO	Nitrosyl hydride	¹A^'	C_s
435	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
436	NOH	Hydroxyimidogen	³A^"	C_s
437	NOH⁺	O-protonated nitric oxide	²A^'	C_s
438	HNS	Sulfur imide	¹A^'	C_s
439	HNS^-	Sulfur imide anion	²A	C_s
440	HO₂	Hydroperoxy radical	²A^"	C_s
441	HO₂⁺	Hydroperoxy cation	³A^"	C_s
442	HSO⁺	Sulfur Monoxide, S-protonated
443	SOH	Sulfur Hydroxide
444	SOH⁺	Sulfur Monoxide, protonated
445	HS₂	Thiosulfeno radical	²A^"	C_s
446	H₂CO	Formaldehyde	¹A₁	C_2v
447	H₂CO^-	formaldehyde anion	²A^'	C_s
448	H₂CO^-	formaldehyde anion
449	H₂CO⁺	formaldehyde cation	²B₂	C_2v
450	HOCH	hydroxycarbene	¹A^'	CS trans
451	HOCH	hydroxycarbene	¹A^'	CS cis
452	H₂CS	Thioformaldehyde	¹A₁	C_2v
453	H₂CS^-	thioformaldehyde anion
454	H₂CS^-	thioformaldehyde anion
455	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
456	H₂CSe	Selenoformaldehyde
457	H₂NO	nitroxide	²B₁	C_2v
458	H₂NO	nitroxide	²A^'	C_s
459	H₂O₂	Hydrogen peroxide	¹A	C₂
460	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
461	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
462	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
463	H₂OO	water oxide
464	HOSH	hydrogen thioperoxide
465	H₂S₂	Disulfane	¹A	C₂
466	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
467	H₂Se₂	hydrogen diselenide
468	CH₂OH	Hydroxymethyl radical	²A	C₁
469	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
470	CH₃O^-	methoxy anion	¹A₁	C_3v
471	CH₃O⁺	Methoxy cation	³A₁	C_3v
472	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
473	NH₂OH	hydroxylamine	¹A^'	C_s
474	NH₂OH⁺	Hydroxylamine cation
475	NH₃O	Ammonia Oxide	¹A₁	C_3v
476	H₂POH	Phosphinous acid	¹A₁^'	CS trans
477	H₂POH	Phosphinous acid	¹A₁^'	CS cis
478	H₃PO	Phosphine oxide	¹A₁	C_3v
479	NH₂SH	Thiohydroxylamine
480	NH₂SH	Thiohydroxylamine
481	NH₃S	sulfidoazane
482	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
483	CH₃OH	Methyl alcohol	¹A^'	C_s
484	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
485	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
486	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
487	CH₃OH⁺	Methyl alcohol cation	²A	C₁
488	CH₃SH	Methanethiol	¹A^'	C_s
489	CH₃SH⁺	Methanethiol cation	²A^"	C_s
490	SiH₃OH	silanol
491	NH₂OH₂⁺	protonated hydroxylamine
492	NH₃OH⁺	N-protonated hydroxylamine
493	H₂OH₂O	water dimer	¹A^'	C_s
494	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
495	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
496	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
497	LiF	lithium fluoride	¹Σ	C_∞v
498	LiCl	lithium chloride	¹Σ	C_∞v
499	NaF	sodium fluoride	¹Σ	C_∞v
500	NaF⁺	sodium fluoride cation	²Σ	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 anion

¹S

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 anion

²P

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

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

100

GeH₃⁺

germyl cation

¹A₁^'

D_3h

101

CD₄

methane-d4

¹A₁

T_d

102

CH₂D₂

methane-d2

¹A₁

C_2v

103

CH₃D

methane-d

¹A₁

C_3v

104

CH₄

Methane

¹A₁

T_d

105

CH₄^-

Methane anion

²A₁

T_d

106

CH₄^-

Methane anion

²A₁

C_3v

107

CHD₃

methane-d3

¹A₁

C_3v

108

SiH₂D₂

silane-d2

109

SiH₄

Silane

¹A₁

T_d

110

GeH₄

Germane

¹A₁

T_d

111

SiH₅⁺

Silane, protonated

112

Nitrogen atom

⁴S

K_h

113

Nitrogen atom

²D

K_h

114

N^-

Nitrogen atom anion

³S

K_h

115

N⁺

Nitrogen atom cation

³P

K_h

116

Phosphorus atom

⁴S

K_h

117

P^-

Phosphorus atom anion

³P

K_h

118

P⁺

Phosphorus atom cation

³P

K_h

119

Vanadium atom

⁴F

K_h

120

V⁺

Vanadium atom cation

⁵D

K_h

121

Arsenic atomic

⁴S

K_h

122

As^-

Arsenic anion

³P

K_h

123

As⁺

Arsenic cation

³P

K_h

124

phosphorus monohydride

³Σ^-

C_∞v

125

AsH

Arsenic monohydride

³Σ

C_∞v

126

AsH

Arsenic monohydride

¹Σ

C_∞v

127

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

128

NH₂

Amino radical

²B₁

C_2v

129

NH₂⁺

Amino cation

³B₁

C_2v

130

NH₂⁺

Amino cation

¹A₁

C_2v

131

AsH₂

Arsenic dihydride

²A₁

C_2v

132

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

133

NH₃

Ammonia

¹A₁

C_3v

134

NH₃^-

Ammonia anion

²A₁

C_3v

135

NH₃⁺

ammonia cation

²A₂^"

D_3h

136

PH₃

Phosphine

¹A₁

C_3v

137

PH₃⁺

Phosphine cation

²A₁

C_3v

138

AsH₃

Arsine

¹A₁

C_3v

139

AsH₃⁺

Arsine cation

²A₁

C_3v

140

AsH₄⁺

Arsonium

141

NH₄

Ammonium radical

142

NH₄⁺

ammonium cation

¹A₁

T_d

143

PH₄

Phosphoranyl radical

144

PH₄⁺

phosphonium cation

145

Oxygen atom

³S

K_h

146

O^-

Oxygen atom anion

²P

K_h

147

O⁺

Oxygen atom cation

⁴S

K_h

148

Sulfur atom

³P

K_h

149

Sulfur atom

150

S^-

Sulfur atom anion

²P

K_h

151

S⁺

Sulfur atom cation

⁴S

K_h

152

Selenium atom

³P

K_h

153

Se^-

Selenium atom anion

²P

K_h

154

Se⁺

Selenium atom cation

⁴S

K_h

155

Hydroxyl radical

²Π

C_∞v

156

OH^-

hydroxide anion

¹Σ

C_∞v

157

OH⁺

hydoxyl cation

³Σ

C_∞v

158

Mercapto radical

²Π

C_∞v

159

HS^-

mercapto anion

¹Σ

C_∞v

160

HS⁺

sulfur monohydride cation

³Σ

C_∞v

161

CrH

Chromium hydride

⁶Σ

C_∞v

162

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

163

HSe

Selenium monohydride

²Π

C_∞v

164

HSe^-

selenium monohydride anion

¹Σ

C_∞v

165

HSe⁺

selenium monohydride cation

³Σ

C_∞v

166

H₂O

Water

¹A₁

C_2v

167

H₂O^-

water anion

²A₁

C_2v

168

H₂O^-

water anion

²A^'

C_s

169

H₂O⁺

water cation

²B₁

C_2v

170

HDO

Water-d1

¹A₁

C_2v

171

H₂S

Hydrogen sulfide

¹A₁

C_2v

172

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

173

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

174

H₂Se

Hydrogen selenide

¹A₁

C_2v

175

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

176

H₃O⁺

hydronium cation

¹A₁

C_3v

177

H₃S⁺

Sulfonium cation

¹A₁

C_3v

178

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

179

Fluorine atom

²P

K_h

180

F^-

Fluorine atom anion

¹S

K_h

181

F⁺

Fluorine atom cation

³S

K_h

182

F⁺

Fluorine atom cation

¹D

K_h

183

Chlorine atom

²P

K_h

184

Cl^-

Chlorine atom anion

¹S

K_h

185

Cl⁺

Chlorine atom cation

³P

K_h

186

Cl⁺

Chlorine atom cation

¹D

K_h

187

Bromine atom

²P

K_h

188

Br^-

Bromine atom anion

¹S

K_h

189

Br⁺

Bromine atom cation

³P

K_h

190

Hydrofluoric acid-d

¹Σ

C_∞v

191

Hydrogen fluoride

¹Σ

C_∞v

192

HF^-

hydrogen fluoride anion

²Σ

C_∞v

193

HF⁺

hydrogen fluoride cation

²Π

C_∞v

194

HCl

Hydrogen chloride

¹Σ

C_∞v

195

HCl^-

hydrogen chloride anion

²Σ

C_∞v

196

HCl⁺

hydrogen chloride cation

²Π

C_∞v

197

HBr

hydrogen bromide

¹Σ

C_∞v

198

HBr^-

hydrogen bromide anion

²Σ

C_∞v

199

HBr⁺

hydrogen bromide cation

²Π

C_∞v

200

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

201

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

202

Neon atom

¹S

K_h

203

Neon atom

204

Ne^-

Neon atom anion

²S

K_h

205

Ne⁺

Neon atom cation

²P

K_h

206

Argon atom

¹S

K_h

207

Ar^-

Argon atom anion

²S

K_h

208

Ar⁺

Argon atom cation

²P

K_h

209

Krypton atom

¹S

K_h

210

Kr⁺

Krypton cation

²P

K_h

211

HeLi⁺

Helium Lithium cation

212

NeH

neon hydrogen

²Σ

C_∞v

213

ArH⁺

Argon hydride cation

¹Σ

C_∞v

214

KrH⁺

Protonated Krypton

¹Σ

C_∞v

215

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

216

Li₂

Lithium diatomic

¹Σ_g

D_∞v

217

NaLi

lithium sodium

¹Σ

C_∞v

218

Na₂

Sodium diatomic

¹Σ_g

D_∞h

219

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

220

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

221

LiBe

Lithium Beryllium

²Σ

C_∞v

222

LiMg

Lithium magnesium

²Σ

C_∞v

223

NaBe

Sodium Beryllium

²Σ

C_∞v

224

NaMg

Sodium Magnesium

²Σ

C_∞v

225

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

226

Be₂

Beryllium diatomic

³Π_g

D_∞h

227

BeMg

Beryllium Magnesium

¹Σ

C_∞v

228

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

229

LiB

Lithium boride

³Π

C_∞v

230

LiAl

Lithium Aluminum

231

NaAl

Sodium aluminum

¹Σ

C_∞v

232

BeB

Beryllium monoboride

²Π

C_∞v

233

B₂

Boron diatomic

³Σ_g

D_∞h

234

B₂

Boron diatomic

¹Σ_g

D_∞h

235

B₂

Boron diatomic

⁵Σ_u

D_∞h

236

B₂⁺

Boron diatomic cation

²Π

D_∞h

237

BAl

Boron Aluminum

³Σ

C_∞v

238

BGa

Boron Gallium

³Σ

C_∞v

239

AlGa

Aluminum Gallium

³Σ

C_∞v

240

AlGa

Aluminum Gallium

¹Σ

C_∞v

241

Ga₂

Gallium diatomic

³P_iu

242

HBBH

Diborane(2)

³Σ_G

D_∞h

243

LiBH₄

Lithium borohydride

¹A₁

C_3v

244

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

245

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

246

B₂H₆

Diborane

¹A_g

D_2h

247

B₂H₆⁺

Diborane cation

248

Al₂H₆

dialane

¹A_G

D_2h

249

Ga₂H₆

digallane

¹A_G

D_2h

250

LiC

Lithium Carbide

⁴Σ

C_∞v

251

BeC

Beryllium Carbide

³Σ^-

C_∞v

252

BeC

Beryllium Carbide

253

boron monocarbide

⁴Σ^-

C_∞v

254

AlC

Aluminum carbide

⁴Σ

C_∞v

255

BSi

Boron silicide

⁴Σ

C_∞v

256

BSi

Boron silicide

²Σ

C_∞v

257

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

258

C₂

Carbon diatomic

³Σ_g^-

259

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

260

SiC

silicon monocarbide

³Σ

C_∞v

261

SiC

silicon monocarbide

¹Σ

C_∞v

262

GeC

Germanium monocarbide

¹Σ

C_∞v

263

GeC

Germanium monocarbide

264

SiGe

Silicon Germanium

265

Ge₂

Germanium diatomic

³Σ_g

D_∞h

266

C₂H

Ethynyl radical

²Σ

C_∞v

267

C₂H^-

Ethynyl anion

¹Σ

C_∞v

268

C₂H₂

Acetylene

¹Σ_g

D_∞h

269

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

270

C₂H₂⁺

acetylene cation

271

CCH₂

vinylidene

³B₂

C_2v

272

H₂CC^-

vinylidene anion

273

HCCH^-

acetylene anion

274

HCCH^-

acetylene anion

275

Si₂H₂

disilyne

276

Si₂H₂

disilyne

277

Si₂H₂

disilyne

278

Si₂H₂

disilyne

279

CH₃Li

methyl lithium

¹A₁

C_3v

280

CH₂BH

methyleneborane

¹A₁

C_2v

281

C₂H₃

vinyl

²A^'

C_s

282

C₂H₃^-

vinyl anion

¹A^'

C_s

283

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

284

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

285

C₂H₄

Ethylene

¹A_g

D_2h

286

C₂H₄^-

Ethylene anion

²A_g

C_2h

287

C₂H₄⁺

Ethylene cation

²B₃

D₂

288

Si₂H₄

Disilene

289

Si₂H₄

Disilene

290

Si₂H₄

Disilene

291

CH₃BH₂

methylborane

¹A^'

C_s

292

C₂H₅

Ethyl radical

²A^'

C_s

293

C₂H₅^-

Ethyl anion

¹A^'

C_s

294

C₂H₆

Ethane

¹A_1g

D_3d

295

C₂H₆

Ethane

¹A₁^'

D_3h

296

C₂H₆⁺

ethane cation

²B_g

C_2h

297

C₂H₆⁺

ethane cation

²A_g

C_i

298

Si₂H₆

disilane

¹E_u

D_3d

299

GeH₃CH₃

methyl germane

¹A₁

C_3v

300

C₂H₇⁺

Ethane, protonated

¹A

C₂

301

LiN

Lithium Nitride

³Σ

C_∞v

302

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

303

LiP

Lithium monophosphide

304

LiP

Lithium monophosphide

305

BeN

Beryllium mononitride

⁴Σ

C_∞v

306

BeN

Beryllium mononitride

²Π

C_∞v

307

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

308

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

309

MgN

Magnesium Nitride

310

MgN

Magnesium Nitride

311

Boron monophosphide

³Π

C_∞v

312

Boron monophosphide

¹Σ

C_∞v

313

AlP

Aluminum monophosphide

³Σ

C_∞v

314

AlP

Aluminum monophosphide

³Π

C_∞v

315

AlP

Aluminum monophosphide

¹Σ

C_∞v

316

GaN

Gallium mononitride

³Π

C_∞v

317

GaN

Gallium mononitride

¹Σ

C_∞v

318

GaP

Gallium monophosphide

³Σ

C_∞v

319

GaP

Gallium monophosphide

¹Σ

C_∞v

320

GaAs

Gallium arsenide

³Π

321

GaAs

Gallium arsenide

¹Σ

322

boron nitride

³Π

C_∞v

323

boron nitride

¹Σ

C_∞v

324

Cyano radical

²Σ

C_∞v

325

CN^-

cyanide anion

¹Σ

C_∞v

326

SiP

Silicon monophosphide

²Π

C_∞v

327

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

328

N₂

Nitrogen diatomic

329

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

330

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

331

Phosphorus mononitride

¹Σ

C_∞v

332

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

333

AsN

Arsenic mononitride

¹Σ

C_∞v

334

AsP

Arsenic monophosphide

¹Σ

C_∞v

335

As₂

Arsenic diatomic

¹Σ_g

D_∞h

336

HCN

Hydrogen cyanide

¹Σ

C_∞v

337

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

338

HNC⁺

hydrogen isocyanide cation

339

HCP⁺

Phosphaethyne cation

340

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

341

LiNH₂

lithium amide

342

HBNH

Boranimine

¹Σ

C_∞v

343

CNH₂

Aminomethylidyne radical

²B₂

C_2v

344

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

345

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

346

HCNH

methyleneazane

²A^'

CS cis

347

HCNH

methyleneazane

²A^'

CS trans

348

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

349

H₂NN

Isodiazene

350

N₂H₂

(E)-diazene

¹A_g

C_2h

351

N₂H₂

(Z)-Diazene

¹A₁

C_2v

352

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

353

CH₂NH

Methanimine

¹A^'

C_s

354

CH₂NH⁺

Methanimine cation

355

CHNH₂

aminomethylene

356

CHNH₂⁺

Aminocarbene cation

357

CH₂PH

Phosphaethene

¹A^'

C_s

358

BH₂NH₂

Boranamine

359

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

360

N₂H₄

Hydrazine

¹A

C₂

361

N₂H₄⁺

hydrazine cation

²A_G

C_2h

362

CH₃NH₂

methyl amine

¹A^'

C_s

363

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

364

SiH₃NH₂

Silane, amino

365

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

366

BH₃PH₃

borane phosphine

367

BH₃NH₃

borane ammonia

¹A₁

C_3v

368

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

369

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

370

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

371

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

372

N₂H₇⁺

ammonia ammonium dimer

373

LiO

lithium oxide

²Σ

C_∞v

374

LiS

Lithium monosulfide

²Π

C_∞v

375

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

376

NaO

sodium monoxide

²Σ

C_∞v

377

NaS

Sodium sulfide

²Π

C_∞v

378

LiSe

Lithium monoselenide

379

BeO

beryllium oxide

¹Σ

C_∞v

380

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

381

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

382

boron monoxide

²Σ

C_∞v

383

ScO

Scandium monoxide

²Σ

C_∞v

384

GaO

Gallium monoxide

²Σ

C_∞v

385

GaS

Gallium monosulfide

386

Carbon monoxide

¹Σ

C_∞v

387

Carbon monoxide

³Π

C_∞v

388

CO^-

carbon monoxide anion

²Π

C_∞v

389

CO⁺

carbon monoxide cation

²Σ

C_∞v

390

SiO

Silicon monoxide

¹Σ

C_∞v

391

SiS

silicon monosulfide

¹Σ

C_∞v

392

TiO

Titanium monoxide

³Δ

C_∞v

393

CSe

Carbon monoselenide

¹Σ

C_∞v

394

GeO

Germanium monoxide

¹Σ

C_∞v

395

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

396

GeS

Germanium monosulfide

¹Σ

C_∞v

397

SiSe

Silicon Monoselenide

398

SiSe⁺

Silicon Monoselenide cation

399

GeSe

Germanium monoselenide

400

Nitric oxide

²Π

C_∞v

401

NO^-

nitric oxide anion

³Σ

C_∞v

402

NO⁺

nitric oxide cation

¹Σ

C_∞v

403

Mononitrogen monosulfide

²Π

C_∞v

404

NS^-

nitrogen sulfide anion

³Σ

C_∞v

405

Phosphorus monoxide

²Π

C_∞v

406

phosphorus sulfide

²Σ

C_∞v

407

Vanadium monoxide

⁴Σ^-

408

AsO

Arsenic monoxide

²Π

C_∞v

409

NSe

Nitrogen monoselenide

²Π

C_∞v

410

AsS

Arsenic monosulfide

²Π

C_∞v

411

PSe

Phosphorus monoselenide

²Π

C_∞v

412

AsSe

Arsenic monoselenide

²Π

C_∞v

413

O₂

Oxygen diatomic

³Σ_g

D_∞h

414

O₂

Oxygen diatomic

¹Δ_g

D_∞h

415

O₂^-

oxygen diatomic anion

²Π

D_∞h

416

O₂^--

dioxygen dianion

417

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

418

Sulfur monoxide

³Σ

C_∞v

419

Sulfur monoxide

¹Σ

C_∞v

420

SO⁺

sulfur monoxide cation

²Π

C_∞v

421

S₂

Sulfur diatomic

³Σ_g

D_∞h

422

SeO

Selenium monoxide

³Σ

C_∞v

423

Se₂

Selenium diatomic

³Σ_g

D_∞h

424

LiOH

lithium hydroxide

¹Σ

C_∞v

425

BeOH

beryllium monohydroxide

²A^'

C_s

426

BeOH

beryllium monohydroxide

²Σ

C_∞v

427

HBO

Boron hydride oxide

¹Σ

C_∞v

428

HBS

hydrogen boron sulfide

¹Σ

C_∞v

429

COH

Hydroxymethylidyne

430

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

431

HCO

Formyl radical

²A^'

C_s

432

HCO^-

formyl anion

¹A^'

C_s

433

HCO⁺

Formyl cation

¹Σ

C_∞v

434

HNO

Nitrosyl hydride

¹A^'

C_s

435

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

436

NOH

Hydroxyimidogen

³A^"

C_s

437

NOH⁺

O-protonated nitric oxide

²A^'

C_s

438

HNS

Sulfur imide

¹A^'

C_s

439

HNS^-

Sulfur imide anion

²A

C_s

440

HO₂

Hydroperoxy radical

²A^"

C_s

441

HO₂⁺

Hydroperoxy cation

³A^"

C_s

442

HSO⁺

Sulfur Monoxide, S-protonated

443

SOH

Sulfur Hydroxide

444

SOH⁺

Sulfur Monoxide, protonated

445

HS₂

Thiosulfeno radical

²A^"

C_s

446

H₂CO

Formaldehyde

¹A₁

C_2v

447

H₂CO^-

formaldehyde anion

²A^'

C_s

448

H₂CO^-

formaldehyde anion

449

H₂CO⁺

formaldehyde cation

²B₂

C_2v

450

HOCH

hydroxycarbene

¹A^'

CS trans

451

HOCH

hydroxycarbene

¹A^'

CS cis

452

H₂CS

Thioformaldehyde

¹A₁

C_2v

453

H₂CS^-

thioformaldehyde anion

454

H₂CS^-

thioformaldehyde anion

455

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

456

H₂CSe

Selenoformaldehyde

457

H₂NO

nitroxide

²B₁

C_2v

458

H₂NO

nitroxide

²A^'

C_s

459

H₂O₂

Hydrogen peroxide

¹A

C₂

460

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

461

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

462

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

463

H₂OO

water oxide

464

HOSH

hydrogen thioperoxide

465

H₂S₂

Disulfane

¹A

C₂

466

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

467

H₂Se₂

hydrogen diselenide

468

CH₂OH

Hydroxymethyl radical

²A

C₁

469

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

470

CH₃O^-

methoxy anion

¹A₁

C_3v

471

CH₃O⁺

Methoxy cation

³A₁

C_3v

472

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

473

NH₂OH

hydroxylamine

¹A^'

C_s

474

NH₂OH⁺

Hydroxylamine cation

475

NH₃O

Ammonia Oxide

¹A₁

C_3v

476

H₂POH

Phosphinous acid

¹A₁^'

CS trans

477

H₂POH

Phosphinous acid

¹A₁^'

CS cis

478

H₃PO

Phosphine oxide

¹A₁

C_3v

479

NH₂SH

Thiohydroxylamine

480

NH₂SH

Thiohydroxylamine

481

NH₃S

sulfidoazane

482

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

483

CH₃OH

Methyl alcohol

¹A^'

C_s

484

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

485

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

486

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

487

CH₃OH⁺

Methyl alcohol cation

²A

C₁

488

CH₃SH

Methanethiol

¹A^'

C_s

489

CH₃SH⁺

Methanethiol cation

²A^"

C_s

490

SiH₃OH

silanol

491

NH₂OH₂⁺

protonated hydroxylamine

492

NH₃OH⁺

N-protonated hydroxylamine

493

H₂OH₂O

water dimer

¹A^'

C_s

494

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

495

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

496

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

497

LiF

lithium fluoride

¹Σ

C_∞v

498

LiCl

lithium chloride

¹Σ

C_∞v

499

NaF

sodium fluoride

¹Σ

C_∞v

500

NaF⁺

sodium fluoride cation

²Σ

C_∞v

501

NaCl

Sodium Chloride

¹Σ

C_∞v

502

LiBr

Lithium Bromide

¹Σ

C_∞v

503

LiF⁺

lithium fluoride cation

²Π

C_∞v

504

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

505

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

506

TiCl

Titanium Monochloride

⁴Σ

C_∞v

507

ZnF

Zinc monofluoride

²Σ

C_∞v

508

Boron monofluoride

¹Σ

C_∞v

509

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

510

AlCl

Aluminum monochloride

¹Σ

C_∞v

511

ScF

Scandium monofluoride

¹Σ

C_∞v

512

BBr

Boron monobromide

¹Σ

C_∞v

513

GaF

Gallium monofluoride

¹Σ

C_∞v

514

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

515

AlBr

Aluminum monobromide

516

GaCl

Gallium monochloride

¹Σ_G

C_∞v

517

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

518

GaBr

Gallium monobromide

519

Fluoromethylidyne

²Π

C_∞v

520

SiF

silicon monofluoride

²Π

C_∞v

521

SiF^-

silicon monofluoride anion

³Σ

C_∞v

522

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

523

SiCl

Clorosilylidyne

²Π

C_∞v

524

CBr

Carbon monobromide

²Π

C_∞v

525

GeF

Germanium monofluoride

²Π

C_∞v

526

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

527

GeCl

Germanium monochloride

²Π

C_∞v

528

GeCl⁺

Germanium monochloride cation

529

SiBr

Silicon monobromide

²Π

C_∞v

530

SiBr⁺

Silicon monobromide cation

531

NCl

nitrogen monochloride

³Σ

C_∞v

532

AsF

Arsenic monofluoride

³Σ

C_∞v

533

AsF

Arsenic monofluoride

¹Δ

C_∞v

534

NBr

nitrogen monobromide

³Σ^-

C_∞v

535

AsCl

Arsenic monochloride

³Σ

C_∞v

536

PBr

Phosphorus monobromide

537

Oxygen monofluoride

²Π

C_∞v

538

ClO

Monochlorine monoxide

²Π

C_∞v

539

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

540

Monosulfur monofluoride

²Π

C_∞v

541

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

542

SCl

sulfur monochloride

²Π

C_∞v

543

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

544

BrO

Bromine monoxide

²Π

C_∞v

545

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

546

BrO⁺

Bromine monoxide cation

547

SeF

Selenium monofluoride

²Π

C_∞v

548

SBr

Sulfur monobromide radical

549

SBr⁺

Sulfur monobromide cation

550

SeCl

Selenium monochloride

²Π

C_∞v

551

SeBr

Selenium monobromide

552

BrCl

Bromine monochloride

¹Σ

C_∞v

553

F₂

Fluorine diatomic

¹Σ_g

D_∞h

554

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

555

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

556

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

557

ClF⁺

clorine monofluoride cation

²Π

C_∞v

558

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

559

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

560

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

561

BrF

Bromine monofluoride

¹Σ

C_∞v

562

Br₂

Bromine diatomic

¹Σ_g

D_∞h

563

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

564

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

565

HCF

Fluoromethylene

¹A^'

C_s

566

HCF

Fluoromethylene

³A^"

C_s

567

HCCl

Chloromethylene

¹A^'

C_s

568

HCCl

Chloromethylene

³A^"

C_s

569

HSiF

fluorosilylene

570

HSiCl

Chlorosilylene

571

HSiBr

monobromosilylene

572

CHBr

bromomethylene

¹A^'

C_s

573

CHBr

bromomethylene

³A^"

C_s

574

HOF

Hypofluorous acid

¹A^'

C_s

575

HOCl

hypochlorous acid

¹A^'

C_s

576

HOCl⁺

hypochlorous acid cation

577

HOBr

Hypobromous acid

¹A^'

C_s

578

HOBr⁺

Hypobromous acid cation

²A^"

C_s

579

F₂H⁺

Fluorine, protonated

¹A^'

C_s

580

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

581

ClFH⁺

Chlorine fluoride, F-protonated

582

FClH⁺

Chlorine fluoride, Cl-protonated

583

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

584

CH₂Br

bromomethyl radical

²A^'

C_s

585

CH₂Br

bromomethyl radical

586

CH₂F

fluoromethyl radical

²A

C_s

587

CH₂F⁺

fluoromethyl cation

588

CH₂Cl⁺

chloromethyl cation

589

CH₂Cl

chloromethyl radical

²A^'

C_s

590

CH₂Cl

chloromethyl radical

²B₁

C_2v

591

NH₂Cl

chloramine

¹A^'

C_s

592

CH₃F⁺

methyl fluoride cation

593

CD₃F

methylfluoride-d3

¹A₁

C_3v

594

CH₃F

Methyl fluoride

¹A₁

C_3v

595

CD₃Cl

methyl chloride d3

¹A₁

C_3v

596

CH₃Cl

Methyl chloride

¹A₁

C_3v

597

CH₃Cl⁺

Methyl chloride cation

598

SiH₃F

monofluorosilane

¹A₁

C_3v

599

SiH₃Cl

chlorosilane

¹A₁

C₁

600

CH₃Br

methyl bromide

¹A₁

C_3v

601

GeH₃F

monofluorogermane

602

GeH₃Cl

monochlorogermane

603

SiH₃Br

bromosilane

¹A₁

C_3v

604

NH₃Cl⁺

protonated monochloroammonia

605

CH₃ClH⁺

methyl chloride, protonated

606

NH₄Cl

Ammonium chloride

607

LiNe⁺

Lithium Neon cation

608

Ne₂

Neon diatomic

¹Σ_g

D_∞h

609

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

610

Ar₂

Argon diatomic

¹S_g

D_∞h

611

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

612

Li₃

Lithium trimer

²B₂

C_2v

613

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

614

C₃

carbon trimer

¹Σ_g

D_∞h

615

C₃

carbon trimer

¹A₁

C_2v

616

SiC₂

Silicon dicarbide

617

C₃H₃

cyclopropenyl radical

²A^'

C_s

618

C₃H₄

cyclopropene

¹A₁

C_2v

619

CH₂CCH₂

allene

¹A₁

D_2d

620

CH₃CCH

propyne

¹A^'

C_3v

621

C₃H₅

Allyl radical

²A₂

C_2v

622

C₃H₅

Allyl radical

²A^"

C_s

623

C₃H₅⁺

Allyl cation

¹A₁

C_2v

624

CH₃CHCH

1-propenyl radical

²A^'

C_s

625

C₃H₆

Cyclopropane

¹A₁^'

D_3h

626

CH₂CHCH₃

Propene

¹A^'

C_s

627

C₃H₇

n-Propyl radical

²A^"

C₁

628

C₃H₇⁺

cyclopropane, protonated

629

CH₃CHCH₃

Isopropyl radical

²A

C₂

630

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

631

C₃H₈

Propane

¹A₁

C_2v

632

Si₃H₈

trisilane

633

LiCN

lithium cyanide

¹Σ

C*V LiCN

634

LiCN

lithium cyanide

¹A^'

C_s

635

LiCN

lithium cyanide

¹Σ

C*V LiNC

636

NaCN

Sodium Cyanide

¹Σ

C_∞v

637

NaCN

Sodium Cyanide

¹A

C_s

638

NaCN

Sodium Cyanide

¹Σ

C_∞v

639

ZnCN

Zinc monocyanide

²Σ

C_∞v

640

ZnNC

Zinc isocyanide

²Σ

C_∞v

641

AlCN

Aluminum monocyanide

642

AlNC

Aluminum isocyanide

643

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

644

CNN

Diazocarbene

645

NCN

Cyanoimidogen

³Σ_g

D_∞h

646

NCN

Cyanoimidogen

¹Σ_g

D_∞h

647

N₃

azide radical

²Π_g

D_∞h

648

N₃⁺

azide cation

³Σ_g

D_∞h

649

N₃⁺

azide cation

³Σ

C_∞v

650

HCCN

cyanomethylene

³A^"

C_s

651

HCCN

cyanomethylene

³Σ

C_∞v

652

HCCN

cyanomethylene

653

HN₃

hydrogen azide

¹A^'

C_s

654

HN₃⁺

Hydrazoic acid cation

655

HNCNH

diiminomethane

¹A

C₂

656

NH₂CN

cyanamide

¹A₁

C_2v

657

HNNNH⁺

1,2-Triazadienium

658

NH₂NN⁺

hydrazoic acid, protonated

659

CH₃CN

Acetonitrile

¹A₁

C_3v

660

CH₃CN^-

acetonitrile anion

²E

C_3v

661

CH₃CN^-

acetonitrile anion

²A^'

C_s

662

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

663

CHNCH₂

2H-Azirine

664

CHNHCH

1H-Azirine

665

H₂CCNH

Ethenimine

666

H₂CNCH

methyleneaminomethylene

667

HCCNH₂

Ethynamine

668

HCNCH₂⁺

2H-Azirine cation

669

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

670

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

671

NH₂CNH⁺

cyanamide, cn protonated

672

NH₃CN⁺

cyanamide, amine protonated

673

CH₂CHNH

vinylazine

²A^"

CS cis

674

CH₂CHNH

vinylazine

²A^"

CS trans

675

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

676

CH₃CHNH

ethanimine

¹A^'

CS NH down

677

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

678

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

679

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

680

CH₃CH₂NH₂

Ethylamine

681

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

682

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

683

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

684

Li₂O

dilithium oxide

¹Σ_g

D_∞h

685

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

686

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

687

Li₂S

dilithium sulfide

¹A₁

C_2v

688

Na₂O

disodium monoxide

¹Σ_g

Linear

689

Na₂O

disodium monoxide

¹A₁

C_2v

690

Na₂S

Sodium sulfide

691

Na₂S

Sodium sulfide

692

LiO₂

Lithium dioxide

693

NaO₂

Sodium superoxide

694

CCO

Dicarbon monoxide

³Σ

C_∞v

695

CCO

Dicarbon monoxide

¹Π

C_∞v

696

NCO

isocyanato radical

²Π

C_∞v

697

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

698

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

699

N₂O

Nitrous oxide

¹Σ

C_∞v

700

N₂O^-

Nitrous oxide anion

²A^'

C_s

701

NNS

Nitrogen sulfide

¹Σ

C_∞v

702

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

703

CO₂

Carbon dioxide

¹Σ_g

D_∞h

704

CO₂^-

Carbon dioxide anion

²A₁

C_2v

705

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

706

OCS

Carbonyl sulfide

¹Σ

C_∞v

707

CS₂

Carbon disulfide

¹Σ_g

D_∞h

708

CS₂^-

Carbon disulfide anion

²A₁

C_2v

709

TiO₂

Titanium dioxide

¹A₁

C_2v

710

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

711

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

712

OCSe

Carbonyl selenide

¹Σ

C_∞v

713

SCSe

Carbon sulfide selenide

714

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

715

CSe₂

Carbon diselenide

¹A₁

D_∞h

716

NO₂

Nitrogen dioxide

²A₁

C_2v

717

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

718

NSO

sulfinyl amidogen

719

SNO

Nitrogen oxide sulfide

720

AsO₂

Aresenic dioxide

²A₁

C_2v

721

O₃

Ozone

¹A₁

C_s

722

SO₂

Sulfur dioxide

¹A₁

C_2v

723

SSO

Disulfur monoxide

¹A^'

C_s

724

S₃

Sulfur trimer

¹A₁

C_2v

725

S₃

Sulfur trimer

726

S₃^-

Sulfur trimer anion

²B₁

C_2v

727

S₃⁺

Sulfur trimer cation

²B₂

C_2v

728

SeO₂

Selenium dioxide

¹A₁

C_2v

729

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

730

HCCO

ketenyl radical

²Π

C_∞v

731

HCCO

ketenyl radical

²A^"

C_s

732

HCNO

fulminic acid

¹Σ

C_∞v

733

HCNO

fulminic acid

¹A^'

C_s

734

HNCS

Isothiocyanic acid

735

HSCN

thiocyanic acid

¹A^'

C_s

736

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

737

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

738

HCOO

formate neutral radical

²A^'

C_s

739

HOCO

Hydrocarboxyl radical

¹A^'

cis

740

HOCO

Hydrocarboxyl radical

¹A^'

trans

741

O₃H⁺

protonated ozone

¹A^'

C_s

742

O₃H⁺

protonated ozone

743

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

744

C₂H₂O

Oxirene

¹A₁

C_2v

745

CH₂CO

Ketene

¹A₁

C_2v

746

CH₂CS

Thioketene

747

Be(OH)₂

Beryllium hydroxide

748

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

749

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

750

NH₂NO

Nitrosamide

¹A

C₁

751

H₂COO

Dioxymethyl radical

²A^'

C_s

752

H₂COO⁺

dioxymethyl cation

²A^'

C_s

753

HCOOH

Formic acid

¹A^'

C_s

754

HCOOH

Formic acid

755

H₂O₃

Hydrogen trioxide

¹A

C₂

756

HSSSH

trisulfane

¹A

C₂

757

HSSSH

trisulfane

¹A^'

C_s

758

NaOCH₃

Sodium methoxide

¹A₁

C_3v

759

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

760

BH₃CO

Borane carbonyl

¹A₁

C_3v

761

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

762

CH₂CHO

Vinyloxy radical

²A^"

C_s

763

CH₂COH⁺

ketene, protonated

764

CH₂NOH

formaldoxime

¹A^'

C_s

765

CH₃NO

nitrosomethane

¹A^'

C_s

766

CHONH₂

formamide

¹A^'

Planar

767

CHONH₂

formamide

¹A

Non-Planar

768

CNOH₃

1,2-oxaziridine

¹A

C₁

769

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

770

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

771

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

772

CHSNH₂

thioformamide

773

NHCHSH

Methanimidothioic acid

774

CH₂OOH

CH2OOH radical

²A

C₁

775

C₂H₄O

Ethylene oxide

¹A₁

C_2v

776

C₂H₄O⁺

ethylene oxide cation

777

CH₃CHO

Acetaldehyde

¹A^'

C_s

778

CH₃CHO⁺

acetaldehyde cation

779

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

780

C₂H₄S

Thiirane

¹A₁

C_2v

781

CH₂CHSH

Ethenethiol

782

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

783

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

784

NH₂CHOH⁺

Formamide, O-protonated

785

CH₂(OH)₂

methanediol

¹A

C₂

786

CH₃SSH

Hydrogen methyl disulfide

787

HSCH₂SH

Methanedithiol

788

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

789

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

790

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

791

CH₃CH₂O

Ethoxy radical

²A^'

C_s

792

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

793

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

794

CH₃OCH₂

methoxymethyl radical

²A

C₁

795

NH₂CH₂OH

aminomethanol

796

CH₃CH₂OH

Ethanol

¹A^'

C_s

797

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

798

CH₃CH₂SH

ethanethiol

¹A^'

C_s

799

CH₃CH₂SH

ethanethiol

¹A

C₁

800

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

801

CH₃SCH₃⁺

dimethyl sulfide cation

802

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

803

CuF₂

Copper difluoride

²Π_g

D_∞h

804

CNF

iso cyanogen fluoride

¹Σ

C_∞v

805

BrCN

Cyanogen bromide

¹Σ

C_∞v

806

FBO

Boron monofluoride monoxide

807

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

808

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

809

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

810

BeBr₂

Beryllium bromide

811

FCO

Carbonyl fluoride

²A^'

C_s

812

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

813

ClCO

carbonyl monochloride

²A^'

C_s

814

BF₂

Boron difluoride radical

²A₁

C_2v

815

FNO

Nitrosyl fluoride

¹A^'

C_s

816

ClNO

Nitrosyl chloride

¹A^'

C_s

817

FNS

Thionitrosyl fluoride

¹A^'

C_s

818

FSN

Thiazyl fluoride

¹A^'

C_s

819

OPCl

Phosphorus oxychloride

820

BrNO

Nitrosyl bromide

¹A^'

C_s

821

CF₂

Difluoromethylene

¹A₁

D_∞h

822

CF₂

Difluoromethylene

³B₁

C_2v

823

CFCl

chlorofluoromethylene

¹A^'

C_s

824

SiF₂

Silicon difluoride

¹A₁

C_2v

825

SiF₂

Silicon difluoride

³B₁

C_2v

826

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

827

CCl₂^-

dichloromethylene anion

²B₁

C_2v

828

GeF₂

Germanium difluoride

¹A₁

C_2v

829

GeCl₂

Germanium dichloride

¹A₁

C_2v

830

CBr₂

dibromomethylene

¹A₁

C_2v

831

CBr₂

dibromomethylene

³B₁

C_2v

832

FOO⁺

Fluorine dioxide cation

833

OClO

Chlorine dioxide

²B₁

D_∞h

834

OClO^-

Chlorine dioxide anion

¹A^'

C_s

835

ClSO

Sulfur chloride oxide

²A^"

C_s

836

BrOO

Bromine dioxide

837

OBrO

Bromine dioxide radical

²B₁

C_2v

838

PF₂

Phosphorus difluoride

839

PF₂⁺

Phosphorus difluoride cation

840

FClO

chlorosyl fluoride

¹A^'

C_s

841

ClOF

Chlorine hypofluorite

¹A^'

C_s

842

SF₂

sulfur difluoride

¹A₁

C_2v

843

SF₂^-

sulfur difluoride anion

²A^'

C_s

844

SF₂^-

sulfur difluoride anion

²Π

D_∞h

845

SCl₂

Sulfur dichloride

¹A₁

C_2v

846

SeF₂

Selenium difluoride

847

BrOCl

Bromine hypochlorite

¹A^'

C_s

848

SeCl₂

Selenium Dichloride

849

SBr₂

Sulfur dibromide

850

SeBr₂

Selenium dibromide

851

BrOBr

Bromine oxide

¹A₁

C_2v

852

F₃^-

trifluoride anion

¹Σ_g

D_∞h

853

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

854

Br₃^-

tribromide anion

855

SFCl

Sulfur chloride fluoride

856

HCCF

Fluoroacetylene

¹Σ

C_∞v

857

HCCCl

Chloroacetylene

¹Σ

C_∞v

858

HCCBr

bromoacetylene

¹Σ

C_∞v

859

HFCO⁺

formyl fluoride cation

²A^'

C_s

860

COHCl

Formyl chloride

¹A^'

C_s

861

COHBr

Formyl bromide

¹A^'

C_s

862

CHCl₂

dichloromethyl radical

²B₁

C_2v

863

CHCl₂

dichloromethyl radical

²A^'

C_s

864

CHF₂

difluoromethyl radical

²A

C_s

865

CHF₂⁺

difluoromethyl cation

866

CHFCl

Chlorofluoromethyl radical

867

CHFCl⁺

Chlorofluoromethyl cation

868

CHCl₂⁺

dichloromethyl cation

869

CHBr₂

dibromomethyl radical

870

HOClO

Chlorous acid

¹A

C₁

871

NHF₂

difluoramine

872

NHCl₂

dichloroamine

873

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

874

SiH₂F₂

difluorosilane

875

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

876

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

877

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

878

CH₂Br₂

dibromomethane

¹A₁

C_2v

879

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

880

CH₃MgBr

Methyl Magnesium Bromide

881

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

882

CH₂FOH

fluoromethanol

883

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

884

CHClCH₃

1-chloroethyl radical

²A

C₁

885

C₂H₅Br

Ethyl bromide

¹A^'

C_s

886

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

887

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

888

C₄

Carbon tetramer

³Σ_g

D_∞h

889

C₄

Carbon tetramer

890

C₄H₂

Diacetylene

¹Σ_g

D_∞h

891

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

892

C₄H₄

Tetrahedrane

893

C₄H₆

1-Methylcyclopropene

¹A

C₁

894

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

895

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

896

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

897

C₄H₈

methylcyclopropane

¹A^'

C_s

898

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

899

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

900

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

901

Li₃N

trilithium nitride

¹A^'

D_3h

902

Li₃N

trilithium nitride

¹A₁

C_3v

903

C₂N₂

Cyanogen

¹Σ_g

D_∞h

904

As₄

Arsenic tetramer

¹A₁

T_d

905

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

906

H₂CNCN

cyanamide, methylene

907

HNCCNH

Ethenediimine

908

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

909

CH₃N₃

methyl azide

¹A^'

C_s

910

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

911

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

912

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

913

C₂H₅CN

ethyl cyanide

¹A^'

C_s

914

CH₅N₃

Guanidine

¹A

C₁

915

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

916

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

917

H₂NCHCHNH₂

diaminoethylene

918

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

919

CH₆N₃⁺

guanidinium

¹A₁

D₃

920

CH₇N₃

triaminomethane

921

C₄H₈

cyclobutane

¹A₁

D_2d

922

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

923

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

924

N(SiH₃)₃

trisilylamine

925

(CH₃)₃NH⁺

protonated trimethyl amine

926

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

927

Na₂O₂

disodium dioxide

928

C₃O

Tricarbon monoxide

¹Σ

C_∞v

929

ONNO

NO dimer

¹A_g

trans C2H

930

ONNO

NO dimer

¹A₁

cis C2V

931

S₂N₂

Disulfur dinitride

¹A_G

D_2h

932

CS₃^--

Carbonotrithioate

933

NO₃^-

nitrate anion

¹A₁^'

D_3h

934

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

935

SO₃

Sulfur trioxide

¹A₁^'

D_3h

936

SO₃^--

Sulfate dianion

937

SeO₃

selenium trioxide

¹A₁^'

D_3h

938

S₄

Sulfur tetramer

939

S₄

Sulfur tetramer

940

S₄

Sulfur tetramer

941

HNO₃

Nitric acid

¹A^'

C_s

942

NH₂NO₂

nitramide

¹A^'

C_s

943

C₃H₂O

Propadienal

944

C₃H₂O

Propadienal

945

C₂H₂O₂

Ethanedial

¹A_g

C_2h

946

H₂CO₃

Carbonic acid

¹A₁

C_2v

947

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

948

H₂SO₃

Sulfurous acid

¹A^'

C_s

949

C₂H₃NO

Nitrosoethylene

950

CH₃NCO

methylisocyante

951

HOCH₂CN

cyanomethanol

952

CH₃NO₂

Methane, nitro-

¹A^'

C_s

953

NH₂COOH

Carbamic acid

¹A^'

C_s

954

NH₂COOH

Carbamic acid

¹A

C₁

955

H₃AlO₃

Aluminum hydroxide

956

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

957

CH₂CHCHO

Acrolein

¹A^'

C_s

958

CH₂CHCHO

Acrolein

959

NH₂CONH₂

Urea

¹A

C₂

960

NH₂CONH₂

Urea

¹A^'

C_s

961

NH₂CONH₂

Urea

¹A₁

C_2v

962

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

963

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

964

CH₃COCH₂

Acetonyl radical

²A^"

C_s

965

CH₂C(OH)NH₂

1-amino vinyl alchohol

966

CH₃C(OH)=NH

Ethaninidic acid

967

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

968

HCONHCH₃

N-methylformamide

¹A^'

CS cis

969

HCONHCH₃

N-methylformamide

¹A^'

CS trans

970

CH₃CSNH₂

Ethanethioamide

971

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

972

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

973

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

974

C₃H₅OH

Cyclopropanol

¹A

C₁

975

C₃H₆O

2-Propen-1-ol

¹A

C₁

976

C₃H₆O

Acetone enol

¹A^'

C_s

977

C₃H₆O

Oxetane

¹A₁

C_2v

978

C₃H₆O

Oxetane

¹A^'

C_s

979

CH₃CH₂CHO

Propanal

¹A^'

C_s

980

CH₃COCH₃

Acetone

¹A₁

C_2v

981

CH₃COCH₃^-

acetone anion

²A^'

C_s

982

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

983

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

984

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

985

C₃H₇OH

1-Propanol

986

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

987

Li₂F₂

Lithium fluoride dimer

988

FNO₂

Nitryl fluoride

¹A₁

C_2v

989

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

990

ClONO

chlorine nitrite

¹A^'

CS cis

991

BrONO

Bromine nitrite

¹A^'

CS trans

992

CF₂O

Carbonic difluoride

¹A₁

C_2v

993

CF₂O⁺

Carbonic difluoride cation

994

COFCl

Carbonic chloride fluoride

¹A^'

C_s

995

Cl₂CS

Thiophosgene

¹A₁

C_2v

996

COBr₂

Carbonic dibromide

¹A₁

C_2v

997

BF₃

Borane, trifluoro-

¹A^'

D_3h

998

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

999

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1000

BF₃⁺

boron trifluoride cation

1001

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1002

BClF₂

Chlorodifluoroborane

1003

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1004

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1005

BCl₃⁺

Boron Trichloride cation

1006

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1007

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1008

BBr₃

Boron tribromide

¹A₁^'

D_3h

1009

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1010

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1011

CF₂Cl

difluorochloromethyl radical

1012

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1013

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1014

CFCl₂

dichlorofluoromethyl radical

1015

CBr₃

tribromomethyl radical

1016

FOOF

Perfluoroperoxide

¹A

C₂

1017

ClO₂F

Chloryl fluoride

¹A^'

C_s

1018

F₂SO

Thionyl Fluoride

¹A^'

C_s

1019

ClOOCl

Dichlorine dioxide

¹A

C₂

1020

SSCl₂

Thiothionyl chloride

1021

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1022

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1023

NCl₃

nitrogen trichloride

¹A₁

C_3v

1024

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1025

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1026

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1027

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1028

SF₃

Sulfur trifluoride

²A^'

C_s

1029

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1030

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1031

HClO₃

Chloric Acid

¹A^'

C_s

1032

HClO₃

Chloric Acid

¹A

C₁

1033

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1034

SiHF₃

trifluorosilane

1035

CDCl₃

trichloromethane-d

¹A₁

C_3v

1036

CHCl₃

Chloroform

¹A₁

C_3v

1037

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1038

CHFClBr

fluorochlorobromomethane

¹A

C₁

1039

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1040

CHBr₂F

dibromofluoromethane

1041

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1042

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1043

AsF₃H⁺

Arsenic trifluoride, protonated

1044

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1045

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1046

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1047

CHBrCHBr

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

1048

CHBrCHBr

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

1049

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1050

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1051

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1052

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1053

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1054

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1055

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1056

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1057

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1058

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1059

CH₂CHCH₂F

Allyl Fluoride

1060

CH₂CHCH₂F

Allyl Fluoride

1061

CH₃CHCHF

trans-1-Fluoro-1-propene

1062

CH₂FCH₂OH

2-fluoroethanol

1063

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1064

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1065

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1066

CH₂FCH₂CH₃

1-Fluoropropane

1067

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1068

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1069

B₅H₉

pentaborane9

1070

C₅H₄

pentatetraene

1071

C₅H₆

Propellane

¹A₁

D_3h

1072

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1073

C₅H₈

Bicyclo[1.1.1]pentane

1074

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1075

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1076

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1077

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1078

C₄H₄N

pyrrolide radical

²A₂

C_2v

1079

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1080

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1081

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1082

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1083

C₄H₅N

Pyrrole

¹A₁

C_2v

1084

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1085

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1086

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1087

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1088

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1089

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1090

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1091

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1092

B₂O₃

diboron trioxide

1093

B₂O₃

diboron trioxide

1094

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1095

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1096

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1097

HOONO₂

peroxy nitric acid

¹A

C₁

1098

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1099

CHOOCHO

diformyl ether

1100

H₂SeO₄

Selenic acid

¹A

C₂

1101

C₃H₃NO

Isoxazole

¹A^'

C_s

1102

C₃H₃NO

Oxazole

¹A^'

C_s

1103

C₃H₃NS

Thiazole

1104

C₄H₄O

Furan

¹A₁

C₂

1105

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1106

C₄H₄Se

selenophene

1107

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1108

HOCHCCHOH

allenediol

¹A

C₂

1109

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1110

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1111

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1112

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1113

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1114

CH₂CHSCHCH₂

Divinyl sulfide

1115

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1116

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1117

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1118

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1119

C₄H₁₀O

1-Butanol

¹A^'

C_s

1120

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1121

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1122

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1123

C₄H₉SH

1-Butanethiol

1124

BrONO₂

Bromine nitrate

¹A^'

C_s

1125

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1126

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1127

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1128

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1129

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1130

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1131

CCl₄

Carbon tetrachloride

¹A₁

T_d

1132

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1133

CBrCl₂F

bromodichlorofluoromethane

1134

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1135

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1136

CBr₂ClF

dibromochlorofluoromethane

1137

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1138

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1139

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1140

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1141

GeBr₄

Germanium tetrabromide

1142

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1143

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1144

SeF₄

Selenium tetrafluoride

1145

SCl₄

Sulfur tetrachloride

1146

HClO₄

perchloric acid

¹A

C_s

1147

CF₃OH

trifluoromethanol

¹A^'

C_s

1148

CH₂ClCCCl

1,3-dichloropropyne

1149

CHCl₂CCH

3,3-dichloropropyne

1150

CHCl₂CHO

dichloroacetaldehyde

1151

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1152

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1153

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1154

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1155

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1156

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1157

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1158

CH₂FCH₂CH₂F

1,3-difluoropropane

1159

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1160

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1161

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1162

C₂H₂N₂O

Furazan

1163

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1164

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1165

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1166

C₆H₅^-

phenyl anion

¹A₁

C_2v

1167

C₆H₆

Prismane

1168

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1169

C₆H₆

Benzene

¹A_1g

D_6h

1170

C₆H₆

Benzvalene

¹A₁

C_2v

1171

C₆H₆

Dewar Benzene

1172

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1173

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1174

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1175

C₆H₈

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

¹A^'

C_2h

1176

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1177

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1178

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1179

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1180

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1181

C₆H₁₂

hex-1-ene

¹A^'

C_s

1182

N₃P₃

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

1183

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1184

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1185

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1186

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1187

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1188

C₃H₂O₃

vinylene carbonate

1189

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1190

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1191

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1192

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1193

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1194

C₅H₆O

2H-Pyran

1195

C₅H₆O

Pentadienal

1196

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1197

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1198

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1199

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1200

C₅H₈O

Cyclopentanone

¹A

C₂

1201

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1202

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1203

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1204

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1205

C₄F₂

difluorobutadiyne

1206

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1207

C₂ClF₃

Ethene, chlorotrifluoro-

1208

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1209

CFClCClF

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

¹A_G

C_2h

1210

CFClCFCl

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

¹A₁

C_2v

1211

C₂Br₄

tetrabromoethene

1212

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1213

SiF₅^-

silicon pentafluoride anion

1214

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1215

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1216

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1217

SF₅

Sulfur pentafluoride

²A₁

C_4v

1218

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1219

CHFClCHClF

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

¹A_G

C_i

1220

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1221

CHFClCHFCl

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

¹A

C₂

1222

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1223

CHCl₂CHCl₂

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

1224

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1225

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1226

C₄H₈O₂

Butanoic acid

¹A

C₁

1227

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1228

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1229

C₇H₁₄

cycloheptane

¹A

C₂

1230

CH(CN)₃

tricyanomethane

1231

HN=C=C(CN)₂

Dicyanoketenimine

1232

C₅H₄O₂

furfural

¹A^'

OCCO cis

1233

C₅H₄O₂

furfural

¹A^'

OCCO trans

1234

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1235

C₅H₈O₂

Acetylacetone

¹A

C₂

1236

C₇H₁₀

Norbornene

1237

C₆H₁₂O

Oxepane

1238

F₂CCCF₂

tetrafluoroallene

1239

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1240

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1241

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1242

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1243

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1244

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1245

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1246

C₈H₆

Calicene

¹A₁

C_2v

1247

C₈H₈

cubane

¹A_1G

O_h

1248

S₄N₄

Tetrasulfur tetranitride

1249

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1250

C₅H₉NO₂

Proline

¹A

C₁

1251

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1252

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1253

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1254

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1255

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1256

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1257

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1258

C₆H₄Cl₂

1,4-dichlorobenzene

1259

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1260

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1261

C(CN)₄

tetracyanomethane

¹A₁

T_d

1262

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1263

C₃F₆

hexafluoropropene

1264

C₁₀H₈

Azulene

¹A₁

C_2v

1265

C₁₀H₈

naphthalene

¹A_g

D_2h

1266

C₁₀H₁₀

bullvalene

1267

C₁₀H₂₂

Decane

¹A_G

C_2h

1268

C₄F₆

perfluorobutadiene

¹A

C₂

1269

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1270

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1271

C₁₂H₈

biphenylene

¹A_g

D_2h

1272

S₂F₁₀

disulphur decafluoride

1273

C₁₃H₁₀

Fluorene

1274

C₁₄H₁₄

Bibenzyl

¹A

C₂

1275

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1276

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1277

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	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	KH	Potassium hydride	kh
19	KH⁺	Potassium hydrogen cation	kh+
20	Be^-	Beryllium atom anion	be-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	CaH	Calcium monohydride	cah
32	CaH⁺	Calcium monohydride cation	cah+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₄^-	Aluminum tetrahydride anion	alh4-
48	C^-	Carbon atom anion	c-
49	Ti	Titanium atom	ti
50	Ti^-	Titanium atom anion	ti-
51	Ti⁺	Titanium atom cation	ti+
52	Sn	Tin atom	sn
53	Sn⁺	Tin cation	sn+
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂^-	silicon dihydride anion	sih2-
57	SiH₂⁺	silicon dihydride cation	sih2+
58	SiH₃^-	Silyl anion	sih3-
59	CH₄⁺	Methane cation	ch4+
60	SnH₄	Stannane	snh4
61	Sb	Antimony atom	sb
62	NH	Imidogen	nh
63	NH^-	Imidogen anion	nh-
64	NH⁺	imidogen cation	nh+
65	PH^-	phosphorus monohydride anion	ph-
66	PH⁺	phosphorus monohydride cation	ph+
67	SbH	Antimony monohydride	sbh
68	ND₂	Amidogen-d2	nd2
69	NH₂^-	amino anion	nh2-
70	PH₂	Phosphino radical	ph2
71	PH₂^-	Phosphino anion	ph2-
72	PH₂⁺	Phosphino cation	ph2+
73	ND₃	Ammonia-d3	nd3
74	SbH₃	Stibine	sbh3
75	Cr	Chromium atom	cr
76	Te	Tellurium atom	te
77	Te⁺	Tellurium atom cation	te+
78	DO	Hydroxyl-d	od
79	DS	Mercapto-d	ds
80	TeH	Telluryl radical	teh
81	D₂O	Deuterium oxide	d2o
82	D₂S	Hydrogen sulfide-d2	d2s
83	H₂Te	Hydrogen Telluride	h2te
84	Mn	Manganese atom	mn
85	I	Iodine atom	iodine
86	I^-	Iodine atom anion	iodine-
87	I⁺	Iodine atom cation	iodine+
88	DCl	Hydrochloric acid-d	dcl
89	HI	Hydrogen iodide	hi
90	HI⁺	Hydrogen iodide cation	hi+
91	H₂F⁺	dihydrogen fluoride cation	h2f+
92	H₂I⁺	Iodonium	h2i+
93	Fe	Iron atom	fe
94	Xe	Xenon atom	xe
95	NeH⁺	neon hydrogen cation	neh+
96	XeH⁺	Xenon, protonated	xeh+
97	Co	Cobalt atom	cobalt
98	Ni	Nickel atom	ni
99	Li₂^-	lithium diatomic anion	li2-
100	NaLi^-	lithium sodium anion	lina-
101	NaLi⁺	lithium sodium cation	lina+
102	LiK	Lithium Potassium	lik
103	NaK	Sodium Potassium	nak
104	NaK⁺	Sodium Potassium diatomic cation	nak+
105	K₂	Potassium diatomic	k2
106	Cu₂	Copper diatomic	cu2
107	Be₂^-	Beryllium diatomic anion	be2-
108	Be₂⁺	Beryllium diatomic cation	be2+
109	Mg₂^-	magnesium diatomic anion	mg2-
110	Mg₂⁺	magnesium diatomic cation	mg2+
111	Ca₂	Calcium diatomic	ca2
112	B₂^-	Boron diatomic anion	b2-
113	Al₂	Aluminum diatomic	al2
114	Al₂^-	aluminum diatomic anion	al2-
115	Al₂⁺	aluminum diatomic cation	al2+
116	CaC	Calcium monocarbide	cac
117	BC^-	boron monocarbide anion	bc-
118	BC⁺	boron monocarbide cation	bc+
119	C₂^-	carbon diatomic anion	c2-
120	SiC^-	silicon monocarbide anion	sic-
121	SiC⁺	silicon monocarbide cation	sic+
122	Si₂	Silicon diatomic	si2
123	Si₂^-	silcon diatomic anion	si2-
124	Si₂⁺	silcon diatomic cation	si2+
125	C₂H⁺	Ethynyl cation	c2h+
126	ZnCH₂	Zinc methylene	znch2
127	CCH₂	vinylidene	vinylidene
128	CuCH₃	monomethyl copper	cuch3
129	ZnCH₃	Zinc monomethyl	znch3
130	CH₃CH	methylmethylene	ch3ch
131	CH₂SiH₂	silaethylene	ch2sih2
132	C₂H₅⁺	Ethyl cation	c2h5+
133	CH₃SiH₃	methyl silane	ch3sih3
134	BeN^-	Beryllium mononitride anion	ben-
135	BN^-	boron nitride anion	bn-
136	AlN^-	aluminum mononitride anion	aln-
137	AlN⁺	aluminum mononitride cation	aln+
138	BN⁺	boron nitride cation	bn+
139	AlN	Aluminum nitride	aln
140	CN⁺	Cyano cation	cn+
141	CP	Carbon monophosphide	cp
142	CP^-	carbon monophosphide anion	cp-
143	CP⁺	carbon monophosphide cation	cp+
144	SiN	Silicon nitride	sin
145	SiN^-	silicon mononitride anion	sin-
146	SiN⁺	silicon mononitride cation	sin+
147	SiP^-	Silicon monophosphide anion	sip-
148	SiP⁺	Silicon monophosphide cation	sip+
149	TiN	Titanium mononitride	tin
150	PN^-	phosphorus nitride anion	pn-
151	PN⁺	phosphorus nitride cation	pn+
152	P₂^-	phosphorus diatomic anion	p2-
153	P₂⁺	phosphorus diatomic cation	p2+
154	SbN	Antimony nitride	sbn
155	HNB	hydrogen nitrogen boron	hnb
156	HNC	hydrogen isocyanide	hnc
157	HCN^-	Hydrogen cyanide anion	hcn-
158	HCP	Phosphaethyne	hcp
159	NNH	Dinitrogen monohydride	nnh
160	HPO	Hydrogen phosphorus oxide	hpo
161	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
162	H₂CN⁺	hydrocyanonium cation	h2cn+
163	P₂H₄	Diphosphine	p2h4
164	CH₃PH₂	Methyl phosphine	ch3ph2
165	CH₃NH₃⁺	protonated methylamine	ch3nh3+
166	LiO^-	lithium oxide anion	lio-
167	LiO⁺	lithium oxide cation	lio+
168	NaO^-	sodium oxide anion	nao-
169	NaO⁺	sodium oxide cation	nao+
170	KO	Potassium monoxide	ko
171	KO⁺	Potassium monoxide cation	ko+
172	CuO	Copper Monoxide	cuo
173	BeO^-	Beryllium monoxide anion	beo-
174	BeS	beryllium sulfide	bes
175	MgO	magnesium oxide	mgo
176	MgO^-	magnesium oxide anion	mgo-
177	MgO⁺	magnesium oxide cation	mgo+
178	CaO	Calcium monoxide	cao
179	MgS	magnesium sulfide	mgs
180	MgS^-	magnesium sulfide anion	mgs-
181	MgS⁺	magnesium sulfide cation	mgs+
182	CaS	Calcium sulfide	cas
183	ZnO	zinc monoxide	zno
184	BeS^-	Beryllium monosulfide anion	bes-
185	BeS⁺	Beryllium monosulfide cation	bes+
186	BO^-	boron monoxide anion	bo-
187	AlO	Aluminum monoxide	alo
188	AlO^-	Aluminum monoxide anion	alo-
189	AlO⁺	aluminum monoxide cation	alo+
190	BS	boron sulfide	bs
191	BS^-	boron monosulfide anion	bs-
192	BS⁺	boron monosulfide cation	bs+
193	AlS	Aluminum sulfide	als
194	AlS^-	aluminum monosulfide anion	als-
195	AlS⁺	aluminum monosulfide cation	als+
196	BO⁺	boron monoxide cation	bo+
197	CS	carbon monosulfide	cs
198	CS^-	carbon monosulfide anion	cs-
199	CS⁺	carbon monosulfide cation	cs+
200	SiO^-	silicon monoxide anion	sio-
201	SiO⁺	silicon monoxide cation	sio+
202	SiS^-	silicon monosulfide anion	sis-
203	SiS⁺	silicon monosulfide cation	sis+
204	CSe^-	Carbon monoselenide anion	cse-
205	CSe⁺	Carbon monoselenide cation	cse+
206	NS⁺	nitrogen sulfide cation	ns+
207	PO^-	phosphorus monoxide anion	po-
208	PO⁺	phosphorus monoxide cation	po+
209	PS^-	phosphorus monosulfide anion	ps-
210	PS⁺	phosphorus monosulfide cation	ps+
211	SO^-	sulfur monoxide anion	so-
212	S₂^-	sulfur diatomic anion	s2-
213	S₂⁺	sulfur diatomic cation	s2+
214	SeO^-	selenium monoxide anion	seo-
215	SeO⁺	selenium monoxide cation	seo+
216	SeS	Selenium monosulfide	ses
217	SeS^-	selenium monosulfide anion	ses-
218	SeS⁺	selenium monosulfide cation	ses+
219	TeO	Tellurium monoxide	teo
220	Se₂^-	selenium diatomic anion	se2-
221	Se₂⁺	selenium diatomic cation	se2+
222	Te₂	Tellurium diatomic	te2
223	NaOH	sodium hydroxide	naoh
224	KOH	Potassium hydroxide	koh
225	MgOH	magnesium hydroxide	mgoh
226	CaOH	Calcium monohydroxide	caoh
227	HCS	Thioformyl radical	hcs
228	HCS^-	Thioformyl anion	hcs-
229	HCS⁺	Thioformyl cation	hcs+
230	HNO^-	Nitrosyl hydride anion	hno-
231	HO₂^-	Hydroperoxy anion	ho2-
232	CH₃O	Methoxy radical	ch3o
233	CH₃S	thiomethoxy	ch3s
234	CH₃SeH	Methane selenol	ch3seh
235	H₂ONH₃	Water Ammonia Dimer	h2onh3
236	LiCl^-	lithium chloride anion	licl-
237	LiCl⁺	lithium chloride cation	licl+
238	NaF^-	sodium fluoride anion	naf-
239	KF	Potassium Fluoride	kf
240	NaCl^-	sodium chloride anion	nacl-
241	NaCl⁺	sodium chloride cation	nacl+
242	KCl	Potassium Chloride	kcl
243	CuF	Copper monofluoride	cuf
244	LiBr^-	lithium bromide anion	libr-
245	LiBr⁺	lithium bromide cation	libr+
246	CuCl	Copper monochloride	cucl
247	NaBr	Sodium Bromide	nabr
248	NaBr^-	sodium bromide anion	nabr-
249	NaBr⁺	sodium bromide cation	nabr+
250	KBr	Potassium Bromide	kbr
251	LiI	Lithium Iodide	lii
252	NaI	Sodium Iodide	nai
253	KI	Potassium Iodide	ki
254	LiF^-	lithium fluoride anion	lif-
255	BeF	Beryllium monofluoride	bef
256	BeF⁺	Beryllium monofluoride cation	bef+
257	BeCl	beryllium monochloride	becl
258	MgF	Magnesium monofluoride	mgf
259	MgF^-	magnesium fluoride anion	mgf-
260	CaF	Calcium monofluoride	caf
261	MgCl	magnesium monochloride	mgcl
262	MgCl^-	magnesium monochloride anion	mgcl-
263	MgCl⁺	magnesium monochloride cation	mgcl+
264	CaCl	calcium monochloride	cacl
265	ZnF^-	Zinc monofluoride anion	znf-
266	ZnF⁺	Zinc monofluoride cation	znf+
267	ZnCl	Zinc monochloride	zncl
268	CaBr	Calcium monobromide	cabr
269	BeCl^-	beryllium monochloride anion	becl-
270	BeCl⁺	beryllium monochloride cation	becl+
271	BF^-	Boron monofluoride anion	bf-
272	BF⁺	Boron monofluoride cation	bf+
273	AlF^-	Aluminum monofluoride anion	alf-
274	AlF⁺	Aluminum monofluoride cation	alf+
275	BCl	boron monochloride	bcl
276	BCl^-	boron monochloride anion	bcl-
277	BCl⁺	boron monochloride cation	bcl+
278	AlCl^-	aluminum monochloride anion	alcl-
279	AlCl⁺	aluminum monochloride cation	alcl+
280	AlI	Aluminum monoiodide	ali
281	CF^-	carbon monofluoride anion	cf-
282	CF⁺	carbon monofluoride cation	cf+
283	CCl	carbon monochloride	ccl
284	CCl^-	carbon monochloride anion	ccl-
285	CCl⁺	carbon monochloride cation	ccl+
286	SiCl^-	silicon monochloride anion	sicl-
287	SiCl⁺	silicon monochloride cation	sicl+
288	NF	nitrogen fluoride	nf
289	NF^-	nitrogen monofluorine anion	nf-
290	NF⁺	nitrogen monofluoirde cation	nf+
291	NCl^-	nitrogen monochloride anion	ncl-
292	NCl⁺	nitrogen monochloride cation	ncl+
293	PF	phosphorus monofluoride	pf
294	PF^-	phosphorus monofluoride anion	pf-
295	PF⁺	phosphorus monofluoride cation	pf+
296	PCl	phosphorus chloride	pcl
297	PCl^-	phosphorus monochloride anion	pcl-
298	PCl⁺	phosphorus monochloride cation	pcl+
299	SbF	Antimony monofluoride	sbf
300	SbCl	Antimony monochloride	sbcl
301	FO^-	flourine oxide anion	fo-
302	FO⁺	fluorine monoxide cation	fo+
303	ClO^-	chlorine monoxide anion	clo-
304	SF^-	sulfur monofluoride anion	sf-
305	SCl^-	sulfur monochloride anion	scl-
306	IO	Iodine monoxide	io
307	ClF^-	clorine monofluoride anion	clf-
308	BrF^-	bromine fluoride anion	brf-
309	BrF⁺	bromine fluoride cation	brf+
310	BrCl^-	bromine chloride anion	brcl-
311	BrCl⁺	bromine chloride cation	brcl+
312	IF	Iodine monofluoride	if
313	ICl	Iodine monochloride	icl
314	IBr	Iodine monobromide	ibr
315	I₂	Iodine diatomic	i2
316	I₂⁺	Iodine diatomic cation	i2+
317	DOCl	Hypochlorous acid-d	docl
318	HOI	Hypoiodous acid	hoi
319	FHF	Hydrogen difluoride	fhf
320	NH₂F	monofluoroamine	nh2f
321	H₂F₂	Hydrogen fluoride dimer	h2f2
322	CH₃I	methyl iodide	ch3i
323	SiH₃I	Silyl Iodide	sih3i
324	C₃⁺	carbon trimer cation	c3+
325	C₃H₃	Propargyl radical	propargyl
326	C₃H₃^-	Propargyl anion	c3h3-
327	C₃H₃⁺	cyclopropenyl cation	cpr+
328	C₃H₃⁺	Propargyl cation	c3h3+
329	Zn(CH₃)₂	dimethyl zinc	dmz
330	SiH₂(CH₃)₂	dimethylsilane	dms
331	KCN	Potassium cyanide	kcn
332	CuCN	Copper cyanide	cucn
333	N₃^-	azide anion	n3-
334	HCNN	diazomethyl radical	hcnn
335	CH₂N₂	diazirine	ch2n2
336	CH₂NN	diazomethane	ch2nn
337	CH₃NC	methyl isocyanide	ch3nc
338	NHCHNH₂	aminomethanimine	cn2h4
339	C₂H₅N	Aziridine	c2h5n
340	CH₂CHNH₂	aminoethene	aminoethene
341	CH₂NCH₃	N-methylmethanimine	nmm
342	NH₂BHNH₂	diaminoborane	nh2bhnh2
343	CH₃NHCH₃	Dimethylamine	ch3nhch3
344	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
345	CNO^-	fulminate	cno-
346	NCO^-	cyanate	nco-
347	SCN	thiocyanato radical	scn
348	SCN^-	thiocyanide anion	scn-
349	BO₂	Boron dioxide	bo2
350	N₂O⁺	Nitrous oxide cation	n2o+
351	OCS⁺	Carbonyl sulfide cation	cos+
352	SiO₂	silicon dioxide	sio2
353	CS₂⁺	Carbon disulfide cation	cs2+
354	SCTe	Carbon sulfide Telluride	scte
355	NO₂^-	Nitrogen dioxide anion	no2-
356	PO₂	Phosphorus dioxide	po2
357	PO₂^-	Phosphorus dioxide anion	po2-
358	PO₂⁺	Phosphorus dioxide cation	po2+
359	O₃^-	Ozone anion	o3-
360	O₃⁺	Ozone cation	o3+
361	SO₂^-	Sulfur dioxide anion	so2-
362	SO₂⁺	Sulfur dioxide cation	so2+
363	TeO₂	Tellurium Dioxide	teo2
364	CS₂H⁺	Carbon disulfide, protonated	cs2h+
365	HNCO	Isocyanic acid	hnco
366	HOCN	cyanic acid	hocn
367	HCO₂^-	formate anion	hco2-
368	HNNO	nitrosoazane	hnno
369	HOCO⁺	Hydrocarboxyl cation	hoco+
370	HNO₂	Nitrous acid	hno2
371	HNO₂⁺	nitrous acid cation	hno2+
372	CH₂CO⁺	Ketene cation	ch2co+
373	HCCOH	ethynol	hccoh
374	CH₂O₂	Dioxirane	diox
375	CH₃CO	Acetyl radical	ch3co
376	CH₃CO^-	Acetyl anion	ch3co-
377	CH₃CO⁺	acetyl cation	ch3co+
378	CH₃OO	methylperoxy radical	ch3oo
379	CH₃OO^-	methylperoxy anion	ch3oo-
380	CH₃OO⁺	methylperoxy cation	ch3oo+
381	CH₂CHOH	ethenol	ch2choh
382	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
383	CH₃OOH	Methyl peroxide	ch3ooh
384	H₂OH₂CO	water formaldehyde dimer	h2oh2co
385	CH₃OHH₂O	methanol water dimer	ch3ohh2o
386	H₂OCH₃OH	water methanol dimer	h2och3oh
387	ZnF₂	Zinc difluoride	znf2
388	FCN	Cyanogen fluoride	fcn
389	ClCN	chlorocyanogen	clcn
390	ICN	Cyanogen iodide	icn
391	MgCl₂	Magnesium dichloride	mgcl2
392	CaCl₂	Calcium Chloride	cacl2
393	ZnCl₂	Zinc dichloride	zncl2
394	CaBr₂	Calcium dibromide	cabr2
395	CaF₂	Calcium difluoride	caf2
396	INO	Nitrosyl iodide	ino
397	CF₂^-	Difluoromethylene anion	cf2-
398	CF₂⁺	Difluoromethylene cation	cf2+
399	CCl₂	dichloromethylene	ccl2
400	CCl₂⁺	dichloromethylene cation	ccl2+
401	SiCl₂	Dichlorosilylene	sicl2
402	FOO	Dioxygen monofluoride radical	foo
403	ClOO	chloroperoxy radical	cloo
404	ClOO⁺	chloroperoxy cation	cloo+
405	OClO⁺	Chlorine dioxide cation	oclo+
406	ClS₂	Sulfur chloride	cls2
407	NF₂	Difluoroamino radical	nf2
408	NF₂⁺	Difluoroamino cation	nf2+
409	F₂O	Difluorine monoxide	f2o
410	SF₂⁺	sulfur difluoride cation	sf2+
411	Cl₂O	Dichlorine monoxide	cl2o
412	I₃^-	triiodide	i3-
413	HCCF⁺	fluoroacetylene cation	hccf+
414	HFCO	formyl fluoride	hfco
415	BHF₂	Difluoroborane	bhf2
416	BHCl₂	Borane, dichloro-	bhcl2
417	CH₂FCl	fluorochloromethane	ch2fcl
418	CH₂FI	fluoroiodomethane	ch2fi
419	CH₂ClI	chloroiodomethane	ch2cli
420	CH₂BrI	bromoiodomethane	ch2bri
421	CH₂I₂	Diiodomethane	ch2i2
422	CH₂CHF⁺	fluoroethene cation	ch2chf+
423	C₂H₃Cl	Ethene, chloro-	ch2chcl
424	C₂H₃Br	vinyl bromide	c2h3br
425	C₂H₃I	Vinyl iodide	c2h3i
426	CH₃OCl	methyl hypochlorite	ch3ocl
427	C₂H₅F	fluoroethane	c2h5f
428	CH₃CH₂Cl	Ethyl chloride	c2h5cl
429	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
430	C₂H₅I	Ethyl iodide	c2h5i
431	XeF₂	Xenon difluoride	xef2
432	C₄⁺	Carbon tetramer cation	c4+
433	C₂H₃CCH	1-Buten-3-yne	c2h3cch
434	C₄H₄	cyclobutadiene	cbd
435	H₂CCCCH₂	Butatriene	h2cccch2
436	C₄H₆	Cyclobutene	c822355
437	C₄H₆	Methylenecyclopropane	c6142730
438	CH₂CCHCH₃	1,2-Butadiene	butad12
439	CH₃CCCH₃	2-Butyne	c503173
440	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
441	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
442	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
443	B(CH₃)₃	trimethylborane	bme3
444	Al(CH₃)₃	trimethyl aluminum	tma
445	C(CH₃)₃	Tert-butyl radical	tbutyl
446	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
447	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
448	CH₃CH(CH₃)CH₃	Isobutane	isobutane
449	SiH(CH₃)₃	trimethylsilane	trimsi
450	C₂N₂⁺	Cyanogen cation	c2n2+
451	P₄	Phosphorus tetramer	p4
452	HCCCN	Cyanoacetylene	hcccn
453	C₃H₃N	acrylonitrile	ch2chcn
454	C₃H₇N	Cyclopropylamine	cpram
455	C₃H₇N	Azetidine	azet
456	C₂H₈N₂	Ethylenediamine	ethdiam
457	CH₃NHNHCH₃	dimethyl hydrazine	dmh
458	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
459	N(CH₃)₃	Trimethylamine	trimeam
460	As(CH₃)₃	trimethyl arsine	tmas
461	Li₂O₂	dilithium dioxide	li2o2
462	K₂O₂	dipotassium dioxide	k2o2
463	B₂O₂	Diboron dioxide	b2o2
464	CO₃^--	carbonate	co3--
465	NO₃	Nitrogen trioxide	no3
466	SO₃^-	Sulfur trioxide anion	so3-
467	SO₃⁺	Sulfur trioxide cation	so3+
468	TeO₃	Tellurium trioxide	teo3
469	HCO₃^-	bicarbonate anion	hco3-
470	HSO₃	Hydroxysulfonyl radical	hso3
471	C₂H₂CO	cyclopropenone	c2h2co
472	HCCCHO	2-propynal	hcccho
473	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
474	H₂CS₃	thiocarbonic acid	h2cs3
475	CH₃COO^-	acetate anion	ch3coo-
476	CH₃ONO	Methyl nitrite	ch3ono
477	H₃BO₃	Boric acid	h3bo3
478	C₃H₄O	2-Propyn-1-ol	c107197
479	C₃H₄O	allenol	c9000071
480	C₃H₄O	Cyclopropanone	cpone
481	C₃H₄O	Methylketene	c6004440
482	NH₂CONH₂⁺	Urea cation	urea+
483	NH₂CSNH₂	Thiourea	thiourea
484	C₂H₄O₂	1,3-dioxetane	c2h4o2
485	CH₃COOH	Acetic acid	ch3cooh
486	CH₃OCHO	methyl formate	ch3ocho
487	CHOCH₂OH	hydroxy acetaldehyde	haa
488	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
489	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
490	HCOOHH₂O	Formic acid water dimer	hcoohh2o
491	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
492	CH₃CONH₂	Acetamide	acetamide
493	C₂H₅OO	ethylperoxy radical	c2h5oo
494	C₃H₆O	Propylene oxide	prox
495	C₃H₆S	Thietane	thietane
496	C₃H₆S	Thiirane, methyl-	methiirane
497	C₂H₆O₂	1,2-Ethanediol	ethdiol
498	CH₃OOCH₃	dimethylperoxide	dmp
499	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
500	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3

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

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-

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-

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+

SnH₄

Stannane

snh4

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+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

100

NaLi^-

lithium sodium anion

lina-

101

NaLi⁺

lithium sodium cation

lina+

102

LiK

Lithium Potassium

lik

103

NaK

Sodium Potassium

nak

104

NaK⁺

Sodium Potassium diatomic cation

nak+

105

K₂

Potassium diatomic

106

Cu₂

Copper diatomic

cu2

107

Be₂^-

Beryllium diatomic anion

be2-

108

Be₂⁺

Beryllium diatomic cation

be2+

109

Mg₂^-

magnesium diatomic anion

mg2-

110

Mg₂⁺

magnesium diatomic cation

mg2+

111

Ca₂

Calcium diatomic

ca2

112

B₂^-

Boron diatomic anion

b2-

113

Al₂

Aluminum diatomic

al2

114

Al₂^-

aluminum diatomic anion

al2-

115

Al₂⁺

aluminum diatomic cation

al2+

116

CaC

Calcium monocarbide

cac

117

BC^-

boron monocarbide anion

bc-

118

BC⁺

boron monocarbide cation

bc+

119

C₂^-

carbon diatomic anion

c2-

120

SiC^-

silicon monocarbide anion

sic-

121

SiC⁺

silicon monocarbide cation

sic+

122

Si₂

Silicon diatomic

si2

123

Si₂^-

silcon diatomic anion

si2-

124

Si₂⁺

silcon diatomic cation

si2+

125

C₂H⁺

Ethynyl cation

c2h+

126

ZnCH₂

Zinc methylene

znch2

127

CCH₂

vinylidene

128

CuCH₃

monomethyl copper

cuch3

129

ZnCH₃

Zinc monomethyl

znch3

130

CH₃CH

methylmethylene

ch3ch

131

CH₂SiH₂

silaethylene

ch2sih2

132

C₂H₅⁺

Ethyl cation

c2h5+

133

CH₃SiH₃

methyl silane

ch3sih3

134

BeN^-

Beryllium mononitride anion

ben-

135

BN^-

boron nitride anion

bn-

136

AlN^-

aluminum mononitride anion

aln-

137

AlN⁺

aluminum mononitride cation

aln+

138

BN⁺

boron nitride cation

bn+

139

AlN

Aluminum nitride

aln

140

CN⁺

Cyano cation

cn+

141

Carbon monophosphide

142

CP^-

carbon monophosphide anion

cp-

143

CP⁺

carbon monophosphide cation

cp+

144

SiN

Silicon nitride

sin

145

SiN^-

silicon mononitride anion

sin-

146

SiN⁺

silicon mononitride cation

sin+

147

SiP^-

Silicon monophosphide anion

sip-

148

SiP⁺

Silicon monophosphide cation

sip+

149

TiN

Titanium mononitride

tin

150

PN^-

phosphorus nitride anion

pn-

151

PN⁺

phosphorus nitride cation

pn+

152

P₂^-

phosphorus diatomic anion

p2-

153

P₂⁺

phosphorus diatomic cation

p2+

154

SbN

Antimony nitride

sbn

155

HNB

hydrogen nitrogen boron

hnb

156

HNC

hydrogen isocyanide

hnc

157

HCN^-

Hydrogen cyanide anion

hcn-

158

HCP

Phosphaethyne

hcp

159

NNH

Dinitrogen monohydride

nnh

160

HPO

Hydrogen phosphorus oxide

hpo

161

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

162

H₂CN⁺

hydrocyanonium cation

h2cn+

163

P₂H₄

Diphosphine

p2h4

164

CH₃PH₂

Methyl phosphine

ch3ph2

165

CH₃NH₃⁺

protonated methylamine

ch3nh3+

166

LiO^-

lithium oxide anion

lio-

167

LiO⁺

lithium oxide cation

lio+

168

NaO^-

sodium oxide anion

nao-

169

NaO⁺

sodium oxide cation

nao+

170

Potassium monoxide

171

KO⁺

Potassium monoxide cation

ko+

172

CuO

Copper Monoxide

cuo

173

BeO^-

Beryllium monoxide anion

beo-

174

BeS

beryllium sulfide

bes

175

MgO

magnesium oxide

mgo

176

MgO^-

magnesium oxide anion

mgo-

177

MgO⁺

magnesium oxide cation

mgo+

178

CaO

Calcium monoxide

cao

179

MgS

magnesium sulfide

mgs

180

MgS^-

magnesium sulfide anion

mgs-

181

MgS⁺

magnesium sulfide cation

mgs+

182

CaS

Calcium sulfide

cas

183

ZnO

zinc monoxide

zno

184

BeS^-

Beryllium monosulfide anion

bes-

185

BeS⁺

Beryllium monosulfide cation

bes+

186

BO^-

boron monoxide anion

bo-

187

AlO

Aluminum monoxide

alo

188

AlO^-

Aluminum monoxide anion

alo-

189

AlO⁺

aluminum monoxide cation

alo+

190

boron sulfide

191

BS^-

boron monosulfide anion

bs-

192

BS⁺

boron monosulfide cation

bs+

193

AlS

Aluminum sulfide

als

194

AlS^-

aluminum monosulfide anion

als-

195

AlS⁺

aluminum monosulfide cation

als+

196

BO⁺

boron monoxide cation

bo+

197

carbon monosulfide

198

CS^-

carbon monosulfide anion

cs-

199

CS⁺

carbon monosulfide cation

cs+

200

SiO^-

silicon monoxide anion

sio-

201

SiO⁺

silicon monoxide cation

sio+

202

SiS^-

silicon monosulfide anion

sis-

203

SiS⁺

silicon monosulfide cation

sis+

204

CSe^-

Carbon monoselenide anion

cse-

205

CSe⁺

Carbon monoselenide cation

cse+

206

NS⁺

nitrogen sulfide cation

ns+

207

PO^-

phosphorus monoxide anion

po-

208

PO⁺

phosphorus monoxide cation

po+

209

PS^-

phosphorus monosulfide anion

ps-

210

PS⁺

phosphorus monosulfide cation

ps+

211

SO^-

sulfur monoxide anion

so-

212

S₂^-

sulfur diatomic anion

s2-

213

S₂⁺

sulfur diatomic cation

s2+

214

SeO^-

selenium monoxide anion

seo-

215

SeO⁺

selenium monoxide cation

seo+

216

SeS

Selenium monosulfide

ses

217

SeS^-

selenium monosulfide anion

ses-

218

SeS⁺

selenium monosulfide cation

ses+

219

TeO

Tellurium monoxide

teo

220

Se₂^-

selenium diatomic anion

se2-

221

Se₂⁺

selenium diatomic cation

se2+

222

Te₂

Tellurium diatomic

te2

223

NaOH

sodium hydroxide

naoh

224

KOH

Potassium hydroxide

koh

225

MgOH

magnesium hydroxide

mgoh

226

CaOH

Calcium monohydroxide

caoh

227

HCS

Thioformyl radical

hcs

228

HCS^-

Thioformyl anion

hcs-

229

HCS⁺

Thioformyl cation

hcs+

230

HNO^-

Nitrosyl hydride anion

hno-

231

HO₂^-

Hydroperoxy anion

ho2-

232

CH₃O

Methoxy radical

ch3o

233

CH₃S

thiomethoxy

ch3s

234

CH₃SeH

Methane selenol

ch3seh

235

H₂ONH₃

Water Ammonia Dimer

h2onh3

236

LiCl^-

lithium chloride anion

licl-

237

LiCl⁺

lithium chloride cation

licl+

238

NaF^-

sodium fluoride anion

naf-

239

Potassium Fluoride

240

NaCl^-

sodium chloride anion

nacl-

241

NaCl⁺

sodium chloride cation

nacl+

242

KCl

Potassium Chloride

kcl

243

CuF

Copper monofluoride

cuf

244

LiBr^-

lithium bromide anion

libr-

245

LiBr⁺

lithium bromide cation

libr+

246

CuCl

Copper monochloride

cucl

247

NaBr

Sodium Bromide

nabr

248

NaBr^-

sodium bromide anion

nabr-

249

NaBr⁺

sodium bromide cation

nabr+

250

KBr

Potassium Bromide

kbr

251

LiI

Lithium Iodide

lii

252

NaI

Sodium Iodide

nai

253

Potassium Iodide

254

LiF^-

lithium fluoride anion

lif-

255

BeF

Beryllium monofluoride

bef

256

BeF⁺

Beryllium monofluoride cation

bef+

257

BeCl

beryllium monochloride

becl

258

MgF

Magnesium monofluoride

mgf

259

MgF^-

magnesium fluoride anion

mgf-

260

CaF

Calcium monofluoride

caf

261

MgCl

magnesium monochloride

mgcl

262

MgCl^-

magnesium monochloride anion

mgcl-

263

MgCl⁺

magnesium monochloride cation

mgcl+

264

CaCl

calcium monochloride

cacl

265

ZnF^-

Zinc monofluoride anion

znf-

266

ZnF⁺

Zinc monofluoride cation

znf+

267

ZnCl

Zinc monochloride

zncl

268

CaBr

Calcium monobromide

cabr

269

BeCl^-

beryllium monochloride anion

becl-

270

BeCl⁺

beryllium monochloride cation

becl+

271

BF^-

Boron monofluoride anion

bf-

272

BF⁺

Boron monofluoride cation

bf+

273

AlF^-

Aluminum monofluoride anion

alf-

274

AlF⁺

Aluminum monofluoride cation

alf+

275

BCl

boron monochloride

bcl

276

BCl^-

boron monochloride anion

bcl-

277

BCl⁺

boron monochloride cation

bcl+

278

AlCl^-

aluminum monochloride anion

alcl-

279

AlCl⁺

aluminum monochloride cation

alcl+

280

AlI

Aluminum monoiodide

ali

281

CF^-

carbon monofluoride anion

cf-

282

CF⁺

carbon monofluoride cation

cf+

283

CCl

carbon monochloride

ccl

284

CCl^-

carbon monochloride anion

ccl-

285

CCl⁺

carbon monochloride cation

ccl+

286

SiCl^-

silicon monochloride anion

sicl-

287

SiCl⁺

silicon monochloride cation

sicl+

288

nitrogen fluoride

289

NF^-

nitrogen monofluorine anion

nf-

290

NF⁺

nitrogen monofluoirde cation

nf+

291

NCl^-

nitrogen monochloride anion

ncl-

292

NCl⁺

nitrogen monochloride cation

ncl+

293

phosphorus monofluoride

294

PF^-

phosphorus monofluoride anion

pf-

295

PF⁺

phosphorus monofluoride cation

pf+

296

PCl

phosphorus chloride

pcl

297

PCl^-

phosphorus monochloride anion

pcl-

298

PCl⁺

phosphorus monochloride cation

pcl+

299

SbF

Antimony monofluoride

sbf

300

SbCl

Antimony monochloride

sbcl

301

FO^-

flourine oxide anion

fo-

302

FO⁺

fluorine monoxide cation

fo+

303

ClO^-

chlorine monoxide anion

clo-

304

SF^-

sulfur monofluoride anion

sf-

305

SCl^-

sulfur monochloride anion

scl-

306

Iodine monoxide

307

ClF^-

clorine monofluoride anion

clf-

308

BrF^-

bromine fluoride anion

brf-

309

BrF⁺

bromine fluoride cation

brf+

310

BrCl^-

bromine chloride anion

brcl-

311

BrCl⁺

bromine chloride cation

brcl+

312

Iodine monofluoride

313

ICl

Iodine monochloride

icl

314

IBr

Iodine monobromide

ibr

315

I₂

Iodine diatomic

316

I₂⁺

Iodine diatomic cation

i2+

317

DOCl

Hypochlorous acid-d

docl

318

HOI

Hypoiodous acid

hoi

319

FHF

Hydrogen difluoride

fhf

320

NH₂F

monofluoroamine

nh2f

321

H₂F₂

Hydrogen fluoride dimer

h2f2

322

CH₃I

methyl iodide

ch3i

323

SiH₃I

Silyl Iodide

sih3i

324

C₃⁺

carbon trimer cation

c3+

325

C₃H₃

Propargyl radical

propargyl

326

C₃H₃^-

Propargyl anion

c3h3-

327

C₃H₃⁺

cyclopropenyl cation

cpr+

328

C₃H₃⁺

Propargyl cation

c3h3+

329

Zn(CH₃)₂

dimethyl zinc

dmz

330

SiH₂(CH₃)₂

dimethylsilane

dms

331

KCN

Potassium cyanide

kcn

332

CuCN

Copper cyanide

cucn

333

N₃^-

azide anion

n3-

334

HCNN

diazomethyl radical

hcnn

335

CH₂N₂

diazirine

ch2n2

336

CH₂NN

diazomethane

ch2nn

337

CH₃NC

methyl isocyanide

ch3nc

338

NHCHNH₂

aminomethanimine

cn2h4

339

C₂H₅N

Aziridine

c2h5n

340

CH₂CHNH₂

aminoethene

341

CH₂NCH₃

N-methylmethanimine

nmm

342

NH₂BHNH₂

diaminoborane

nh2bhnh2

343

CH₃NHCH₃

Dimethylamine

ch3nhch3

344

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

345

CNO^-

fulminate

cno-

346

NCO^-

cyanate

nco-

347

SCN

thiocyanato radical

scn

348

SCN^-

thiocyanide anion

scn-

349

BO₂

Boron dioxide

bo2

350

N₂O⁺

Nitrous oxide cation

n2o+

351

OCS⁺

Carbonyl sulfide cation

cos+

352

SiO₂

silicon dioxide

sio2

353

CS₂⁺

Carbon disulfide cation

cs2+

354

SCTe

Carbon sulfide Telluride

scte

355

NO₂^-

Nitrogen dioxide anion

no2-

356

PO₂

Phosphorus dioxide

po2

357

PO₂^-

Phosphorus dioxide anion

po2-

358

PO₂⁺

Phosphorus dioxide cation

po2+

359

O₃^-

Ozone anion

o3-

360

O₃⁺

Ozone cation

o3+

361

SO₂^-

Sulfur dioxide anion

so2-

362

SO₂⁺

Sulfur dioxide cation

so2+

363

TeO₂

Tellurium Dioxide

teo2

364

CS₂H⁺

Carbon disulfide, protonated

cs2h+

365

HNCO

Isocyanic acid

hnco

366

HOCN

cyanic acid

hocn

367

HCO₂^-

formate anion

hco2-

368

HNNO

nitrosoazane

hnno

369

HOCO⁺

Hydrocarboxyl cation

hoco+

370

HNO₂

Nitrous acid

hno2

371

HNO₂⁺

nitrous acid cation

hno2+

372

CH₂CO⁺

Ketene cation

ch2co+

373

HCCOH

ethynol

hccoh

374

CH₂O₂

Dioxirane

diox

375

CH₃CO

Acetyl radical

ch3co

376

CH₃CO^-

Acetyl anion

ch3co-

377

CH₃CO⁺

acetyl cation

ch3co+

378

CH₃OO

methylperoxy radical

ch3oo

379

CH₃OO^-

methylperoxy anion

ch3oo-

380

CH₃OO⁺

methylperoxy cation

ch3oo+

381

CH₂CHOH

ethenol

ch2choh

382

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

383

CH₃OOH

Methyl peroxide

ch3ooh

384

H₂OH₂CO

water formaldehyde dimer

h2oh2co

385

CH₃OHH₂O

methanol water dimer

ch3ohh2o

386

H₂OCH₃OH

water methanol dimer

h2och3oh

387

ZnF₂

Zinc difluoride

znf2

388

FCN

Cyanogen fluoride

fcn

389

ClCN

chlorocyanogen

clcn

390

ICN

Cyanogen iodide

icn

391

MgCl₂

Magnesium dichloride

mgcl2

392

CaCl₂

Calcium Chloride

cacl2

393

ZnCl₂

Zinc dichloride

zncl2

394

CaBr₂

Calcium dibromide

cabr2

395

CaF₂

Calcium difluoride

caf2

396

INO

Nitrosyl iodide

ino

397

CF₂^-

Difluoromethylene anion

cf2-

398

CF₂⁺

Difluoromethylene cation

cf2+

399

CCl₂

dichloromethylene

ccl2

400

CCl₂⁺

dichloromethylene cation

ccl2+

401

SiCl₂

Dichlorosilylene

sicl2

402

FOO

Dioxygen monofluoride radical

foo

403

ClOO

chloroperoxy radical

cloo

404

ClOO⁺

chloroperoxy cation

cloo+

405

OClO⁺

Chlorine dioxide cation

oclo+

406

ClS₂

Sulfur chloride

cls2

407

NF₂

Difluoroamino radical

nf2

408

NF₂⁺

Difluoroamino cation

nf2+

409

F₂O

Difluorine monoxide

f2o

410

SF₂⁺

sulfur difluoride cation

sf2+

411

Cl₂O

Dichlorine monoxide

cl2o

412

I₃^-

triiodide

i3-

413

HCCF⁺

fluoroacetylene cation

hccf+

414

HFCO

formyl fluoride

hfco

415

BHF₂

Difluoroborane

bhf2

416

BHCl₂

Borane, dichloro-

bhcl2

417

CH₂FCl

fluorochloromethane

ch2fcl

418

CH₂FI

fluoroiodomethane

ch2fi

419

CH₂ClI

chloroiodomethane

ch2cli

420

CH₂BrI

bromoiodomethane

ch2bri

421

CH₂I₂

Diiodomethane

ch2i2

422

CH₂CHF⁺

fluoroethene cation

ch2chf+

423

C₂H₃Cl

Ethene, chloro-

ch2chcl

424

C₂H₃Br

vinyl bromide

c2h3br

425

C₂H₃I

Vinyl iodide

c2h3i

426

CH₃OCl

methyl hypochlorite

ch3ocl

427

C₂H₅F

fluoroethane

c2h5f

428

CH₃CH₂Cl

Ethyl chloride

c2h5cl

429

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

430

C₂H₅I

Ethyl iodide

c2h5i

431

XeF₂

Xenon difluoride

xef2

432

C₄⁺

Carbon tetramer cation

c4+

433

C₂H₃CCH

1-Buten-3-yne

c2h3cch

434

C₄H₄

cyclobutadiene

cbd

435

H₂CCCCH₂

Butatriene

h2cccch2

436

C₄H₆

Cyclobutene

c822355

437

C₄H₆

Methylenecyclopropane

c6142730

438

CH₂CCHCH₃

1,2-Butadiene

butad12

439

CH₃CCCH₃

2-Butyne

c503173

440

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

441

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

442

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

443

B(CH₃)₃

trimethylborane

bme3

444

Al(CH₃)₃

trimethyl aluminum

tma

445

C(CH₃)₃

Tert-butyl radical

tbutyl

446

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

447

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

448

CH₃CH(CH₃)CH₃

Isobutane

isobutane

449

SiH(CH₃)₃

trimethylsilane

trimsi

450

C₂N₂⁺

Cyanogen cation

c2n2+

451

P₄

Phosphorus tetramer

452

HCCCN

Cyanoacetylene

hcccn

453

C₃H₃N

acrylonitrile

ch2chcn

454

C₃H₇N

Cyclopropylamine

cpram

455

C₃H₇N

Azetidine

azet

456

C₂H₈N₂

Ethylenediamine

ethdiam

457

CH₃NHNHCH₃

dimethyl hydrazine

dmh

458

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

459

N(CH₃)₃

Trimethylamine

trimeam

460

As(CH₃)₃

trimethyl arsine

tmas

461

Li₂O₂

dilithium dioxide

li2o2

462

K₂O₂

dipotassium dioxide

k2o2

463

B₂O₂

Diboron dioxide

b2o2

464

CO₃^--

carbonate

co3--

465

NO₃

Nitrogen trioxide

no3

466

SO₃^-

Sulfur trioxide anion

so3-

467

SO₃⁺

Sulfur trioxide cation

so3+

468

TeO₃

Tellurium trioxide

teo3

469

HCO₃^-

bicarbonate anion

hco3-

470

HSO₃

Hydroxysulfonyl radical

hso3

471

C₂H₂CO

cyclopropenone

c2h2co

472

HCCCHO

2-propynal

hcccho

473

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

474

H₂CS₃

thiocarbonic acid

h2cs3

475

CH₃COO^-

acetate anion

ch3coo-

476

CH₃ONO

Methyl nitrite

ch3ono

477

H₃BO₃

Boric acid

h3bo3

478

C₃H₄O

2-Propyn-1-ol

c107197

479

C₃H₄O

allenol

c9000071

480

C₃H₄O

Cyclopropanone

cpone

481

C₃H₄O

Methylketene

c6004440

482

NH₂CONH₂⁺

Urea cation

urea+

483

NH₂CSNH₂

Thiourea

thiourea

484

C₂H₄O₂

1,3-dioxetane

c2h4o2

485

CH₃COOH

Acetic acid

ch3cooh

486

CH₃OCHO

methyl formate

ch3ocho

487

CHOCH₂OH

hydroxy acetaldehyde

haa

488

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

489

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

490

HCOOHH₂O

Formic acid water dimer

hcoohh2o

491

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

492

CH₃CONH₂

Acetamide

acetamide

493

C₂H₅OO

ethylperoxy radical

c2h5oo

494

C₃H₆O

Propylene oxide

prox

495

C₃H₆S

Thietane

thietane

496

C₃H₆S

Thiirane, methyl-

methiirane

497

C₂H₆O₂

1,2-Ethanediol

ethdiol

498

CH₃OOCH₃

dimethylperoxide

dmp

499

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

500

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

501

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

502

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

503

C₃H₇SH

1-Propanethiol

prsh

504

CH₃CHSHCH₃

2-Propanethiol

isoprsh

505

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

506

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

507

Na₂F₂

Sodium Fluoride Dimer

na2f2

508

Na₂Cl₂

Disodium dichloride

na2cl2

509

C₂F₂

difluoroacetylene

c2f2

510

C₂Cl₂

dichloroacetylene

c2cl2

511

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

512

ClNO₂

Nitryl chloride

clno2

513

N₂F₂

(Z)-Difluorodiazene

n2f2_z

514

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

515

CCl₂O

Phosgene

cl2co

516

AlF₂Cl

Aluminum chloride difluoride

alclf2

517

AlFCl₂

Aluminum dichloride fluoride

alcl2f

518

AlCl₃

Aluminum trichloride

alcl3

519

AlBr₃

Aluminum Bromide

albr3

520

ClO₃

Chlorine trioxide

clo3

521

ClO₃^-

chlorate anion

clo3-

522

BrO₃^-

Bromate anion

bro3-

523

CF₃

Trifluoromethyl radical

cf3

524

CCl₃

Trichloromethyl radical

ccl3

525

CCl₃^-

Trichloromethyl anion

ccl3-

526

CCl₃⁺

Trichloromethyl cation

ccl3+

527

SiCl₃

trichlorosilyl radical

sicl3

528

SiCl₃⁺

trichlorosilyl cation

sicl3+

529

FSSF

Difluorodisulfane

fssf

530

S₂F₂

Thio-thionyl fluoride

s2f2

531

SOCl₂

thionyl chloride

socl2

532

SeOCl₂

selenium oxychloride

seocl2

533

NF₃⁺

Nitrogen trifluoride cation

nf3+

534

PF₃

Phosphorus trifluoride

pf3

535

PCl₃

Phosphorus trichloride

pcl3

536

SbF₃

Antimony Trifluoride

sbf3

537

SbCl₃

Antimony Trichloride

sbcl3

538

AsBr₃

Arsenic tribromide

asbr3

539

NI₃

Nitrogen triiodide

ni3

540

PI₃

Phosphorus triiodide

pi3

541

ClSSCl

Disulfur dichloride

s2cl2

542

BrF₃

Bromine trifluoride

brf3

543

IF₃

iodone trifluoride

if3

544

CHF₂Cl

difluorochloromethane

chf2cl

545

CHFCl₂

fluorodichloromethane

chfcl2

546

SiHCl₃

Trichlorosilane

sihcl3

547

CHF₂I

difluoroiodomethane

chf2i

548

CHFClI

fluorochloroiodomethane

chfcli

549

CHCl₂I

dichloroiodomethane

chcl2i

550

CHBr₃

bromoform

chbr3

551

CHI₃

Iodoform

chi3

552

C₂H₂F₂

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

c2h2f2e

553

C₂H₂F₂

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

c2h2f2z

554

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

555

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

556

CHClCHCl

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

chclchcle

557

CHClCHCl

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

chclchclz

558

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

559

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

560

CH₃COF

Acetyl fluoride

ch3cof

561

CH₂ClCHO

chloroacetaldehyde

ch2clcho

562

CH₃COCl

Acetyl Chloride

ch3cocl

563

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

564

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

565

CH₂CFCH₃

2-fluoropropene

2fpro

566

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

567

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

568

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

569

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

570

CH₃CH₂CH₂Br

n-propyl bromide

prbr

571

CH₃CHBrCH₃

i-propyl bromide

iprbr

572

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

573

C₅H₅

cyclopentadienyl radical

c5h5

574

C₅H₅^-

cylopentadienyl anion

c5h5-

575

C₅H₆

1,3-Cyclopentadiene

c542927

576

C₅H₆

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

c78808

577

C₅H₆

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

c2004695

578

C₅H₆

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

c1574409

579

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

580

C₅H₆

Cyclopropylacetylene

c6746947

581

C₅H₇

1,3-pentadienyl radical

pdyl

582

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

583

C₅H₈

1,2-Pentadiene

c591957

584

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

585

C₅H₈

1,3-Pentadiene, (E)-

c2004708

586

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

587

C₅H₈

1,4-Pentadiene

c591935

588

C₅H₈

1-pentyne

a1pentyne

589

C₅H₈

2,3-Pentadiene

c591968

590

C₅H₈

Cyclobutane, methylene-

c1120565

591

C₅H₈

Cyclopentene

c142290

592

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

593

C₅H₁₀

1-Butene, 2-methyl-

c563462

594

C₅H₁₀

2-Butene, 2-methyl-

c513359

595

C₅H₁₀

2-Pentene, (E)-

c646048

596

C₅H₁₀

2-Pentene, (Z)-

c627203

597

C₅H₁₀

Cyclopentane

c287923

598

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

599

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

600

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

601

C₅H₁₂

Butane, 2-methyl-

buta2

602

C₅H₁₂

Pentane

pentane

603

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

604

Si(CH₃)₄

tetramethylsilane

tms

605

N₂O₃

Dinitrogen trioxide

n2o3

606

C₃H₂N₂

Malononitrile

c3h2n2

607

C₂H₃N₃

1H-1,2,4-Triazole

c288880

608

C₃H₄N₂

1H-Pyrazole

1hpyraz

609

C₄H₅N

(E)-2-Butenenitrile

c627269

610

C₄H₅N

(Z)-2-Butenenitrile

c1190767

611

C₄H₅N

2H-pyrrole

pyrrole2

612

C₄H₅N

3H-pyrrole

pyrrole3

613

C₄H₅N

Cyclopropanecarbonitrile

c5500210

614

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

615

C₃H₆N₂

3-Aminopropionitrile

c151188

616

C₅H₈

Bicyclo[2.1.0]pentane

c185944

617

C₅H₈

Spiropentane

c157404

618

C₄H₉N

Cyclobutylamine

cbam

619

C₄H₉N

Pyrrolidine

pyrrolidine

620

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

621

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

622

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

623

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

624

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

625

C₃O₂⁺

Carbon suboxide cation

c3o2+

626

CaCO₃

Calcium Carbonate

caco3

627

PO₄^---

phosphate

po4---

628

SO₄^--

sulfate

so4--

629

HSO₄^-

bisulfate anion

hso4-

630

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

631

CHOCOOH

oxo acetic acid

oaa

632

H₂SO₄

Sulfuric acid

h2so4

633

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

634

CH₃NO₃

Methyl nitrate

ch3no3

635

H₃PO₄

Phosphoric Acid

h3po4

636

C₄H₄O⁺

Furan cation

furan+

637

C₄H₄S

Thiophene

furans

638

C₃H₄O₂

β–Propiolactone

beta

639

C₃H₄O₂

2-Propenoic acid

propenoic2

640

C₃H₄O₂

propanedial

641

C₃H₄O₂

propenalol

642

C₂H₄O₃

trioxolane124

triox

643

CH₂CHCONH₂

Acrylamide

c79061

644

CH₅N₃S

Hydrazinecarbothioamide

c79196

645

H₂NCH₂COOH

Glycine

glycine

646

C₄H₆O

cis-2-butenal

butenal2c

647

C₄H₆O

Cyclobutanone

cbutone

648

C₄H₆O

Furan, 2,3-dihydro-

furan23h

649

C₄H₆O

Furan, 2,5-dihydro-

furan25h

650

CH₂CHOCHCH₂

Vinyl ether

vinylether

651

CHOCHCHCH₃

2-Butenal

butenal2

652

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

653

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

654

C₂H₆N₂O

Urea, methyl-

c598505

655

C₃H₆O₂

1,3-Dioxolane

dioxolane

656

CH₃COOCH₃

methyl acetate

aame

657

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

658

C₃H₇NO

dimethylformamide

dmf

659

C₃H₇NO

Propanamide

propanam

660

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

661

C₄H₈O

Cyclobutanol

c2919235

662

C₄H₈O

Furan, tetrahydro-

thf

663

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

664

CH₃COCH₂CH₃

2-Butanone

buta2one

665

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

666

CHOCH₂CH₂CH₃

Butanal

butanal

667

C₃H₈O₂

1,3-Propanediol

c504632

668

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

669

C₃H₈O₂

Methane, dimethoxy-

c109875

670

C₃H₈O₂

Propylene glycol

c57556

671

C₃H₈S₂

1,3-Propanedithiol

c109808

672

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

673

C₄H₁₀O

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

butanol2

674

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

675

C₄H₁₀O

Propane, 2-methoxy-

c598538

676

C₄H₁₀O⁺

1-Butanol cation

butanol1+

677

C₂H₅SC₂H₅

Diethyl sulfide

etset

678

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

679

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

680

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

681

FNO₃

Fluorine nitrate

fno3

682

ClONO₂

Chlorine nitrate

clono2

683

TiCl₄

Titanium tetrachloride

ticl4

684

ClO₄^-

perchlorate anion

clo4-

685

BF₄^-

tetrafluoroboron anion

bf4-

686

ClFO₃

Perchloryl fluoride

clfo3

687

SO₂Cl₂

Sulfuryl chloride

so2cl2

688

F₃NO

Nitrogen trifluoride oxide

f3no

689

F₃PO

Phosphoryl fluoride

pf3o

690

Cl₃PO

Phosphoryl chloride

pcl3o

691

CF₄

Carbon tetrafluoride

cf4

692

SiF₄

Silicon tetrafluoride

sif4

693

CFCl₃

Trichloromonofluoromethane

cfcl3

694

CCl₄⁺

Carbon tetrachloride cation

ccl4+

695

SiCl₄

Silane, tetrachloro-

sicl4

696

CF₃I

trifluoroiodomethane

cf3i

697

CBrCl₃

Methane, bromotrichloro-

cbrcl3

698

CCl₃I

trichloroiodomethane

ccl3i

699

CFClBrI

fluorochlorobromoiodomethane

cfclbri

700

CF₂I₂

difluorodiiodomethane

cf2i2

701

CBr₄

Carbon tetrabromide

cbr4

702

CCl₂I₂

dichlorodiiodomethane

ccl2i2

703

CBr₃I

tribromoiododmethane

cbr3i

704

CI₄

tetraiodomethane

ci4

705

SiI₄

silicon tetraiodide

sii4

706

C₂HF₃

Trifluoroethylene

c2hf3

707

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

708

CHClCCl₂

Trichloroethylene

chclccl2

709

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

710

HSO₃F

Fluorosulfonic acid

hso3f

711

CHClCCHCl

1,3-dichloroallene

chclcchcl

712

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

713

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

714

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

715

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

716

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

717

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

718

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

719

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

720

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

721

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

722

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

723

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

724

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

725

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

726

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

727

CH₃CClCHCH₃

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

bute2cl2e

728

CH₃CClCHCH₃

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

bute2cl2z

729

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

730

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

731

C₄H₉F

1-fluorobutane

butaf1

732

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

733

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

734

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

735

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

736

XeF₄

Xenon tetrafluoride

xef4

737

C₆H₄

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

c6h4e

738

C₆H₄

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

c6h4z

739

C₆H₄

Benzyne

benzyne

740

C₆H₅

phenyl

741

C₆H₆

2,4-Hexadiyne

hexadiyne

742

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

743

C₆H₆⁺

Benzene cation

c6h6+

744

C₆H₈

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

c821078

745

C₆H₈

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

hexatri135

746

C₆H₈

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

hetr234c

747

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

748

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

749

C₆H₈

3-Methylenecyclopentene

c930267

750

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

751

C₆H₈

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

c30830207

752

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

753

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

754

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

755

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

756

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

757

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

758

C₆H₁₀

1-Hexyne

hexyne1

759

C₆H₁₀

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

hexdi24ee

760

C₆H₁₀

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

hexdi24ez

761

C₆H₁₀

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

hexdi24zz

762

C₆H₁₀

2-Hexyne

c764352

763

C₆H₁₀

cyclohexene

764

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

765

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

766

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

767

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

768

C₆H₁₂

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

dmcb12t

769

C₆H₁₂

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

dmcb13t

770

C₆H₁₂

(E)-2-Hexene

e2hexene

771

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

772

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

773

C₆H₁₂

(Z)-hex-2-ene

z2hexene

774

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

775

C₆H₁₂

3-methylenepentane

c760214

776

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

777

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

778

C₆H₁₂

Cyclohexane

cyclohexane

779

C₆H₁₂

Cyclopentane, methyl-

c96377

780

C₆H₁₂

Ethylcyclobutane

c4806615

781

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

782

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

783

C₆H₁₄

Hexane

hexane

784

C₆H₁₄

Pentane, 2-methyl-

penta2

785

C₆H₁₄

Pentane, 3-methyl-

penta3

786

C₄N₂

2-Butynedinitrile

c4n2

787

C₂H₂N₄

sym-tetrazine

ttz

788

C₃H₃N₃

1,3,5-Triazine

triazine135

789

CH₃N₅

5-Aminotetrazole

c4418615

790

C₄H₄N₂

1,3-Diazine

diazine13

791

C₄H₄N₂

Pyrazine

pyrazine

792

C₄H₄N₂

Pyridazine

pyridazine

793

C₄H₄N₂

Succinonitrile

c110612

794

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

795

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

796

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

797

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

798

C₅H₅N

E-2,4-pentadienenitrile

bdcn

799

C₅H₅N

Pyridine

pyridine

800

B₃N₃H₆

borazine

801

C₆H₆

Fulvene

fulvene

802

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

803

C₅H₇N

(E)-2-Pentenenitrile

c26294984

804

C₅H₇N

(E)-3-Pentenenitrile

c16529661

805

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

806

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

807

C₅H₇N

Cyclobutanecarbonitrile

c4426113

808

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

809

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

810

C₅H₉N

Pentanenitrile

c110598

811

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

812

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

813

C₅H₁₁N

Cyclopentanamine

cypentam

814

C₅H₁₁N

Piperidine

piper

815

C₄H₁₂N₂

1,2-Butanediamine

c4426486

816

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

817

Li₂CO₃

Lithium Carbonate

li2co3

818

C₂O₄^--

oxalate anion

c2o4

819

C₂H₃NO₃

Oxamic acid

oxamic

820

C₄H₄O₂

2(5H)-Furanone

furanone

821

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

822

C₂H₄N₂O₂

Oxalamide

oxalamide

823

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

824

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

825

C₄H₅NO

3-Methylisoxazole

isox3m

826

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

827

C₄H₅NS

4-Methylthiazole

c693958

828

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

829

C₅H₆O

2-methylfuran

furan2m

830

C₅H₆O

3-Methylfuran

furan3m

831

C₅H₆S

Thiophene, 2-methyl-

c554143

832

C₅H₆S

Thiophene, 3-methyl-

c616444

833

C₄H₆O₂

2,3-Butanedione

c431038

834

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

835

C₄H₆O₂

Crotonic Acid

crot

836

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

837

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

838

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

839

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

840

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

841

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

842

C₄H₆OS

Vinyl sulfoxide

c1115157

843

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

844

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

845

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

846

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

847

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

848

C₄H₇NO

2-Pyrrolidinone

c616455

849

C₄H₇NO

Methacrylamide

c79390

850

C₄H₇NO

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

c1120645

851

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

852

C₃H₇ONO

Propyl nitrite

prono

853

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

854

CH₃CH(NH₂)COOH

Alanine

alanine

855

CH₃NHCH₂COOH

Sarcosine

sarcosine

856

NH₂CH₂CH₂COOH

β–alanine

betaalanine

857

NH₂COOC₂H₅

Urethane

urethane

858

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

859

C₅H₈O

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

c1487156

860

C₅H₈O

Methyl cyclopropyl ketone

c765435

861

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

862

NH₂CONHC₂H₅

Urea, ethyl-

c625525

863

C₄H₈O₂

1,3-Dioxane

dioxan13

864

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

865

C₄H₈O₂

1,4-Dioxane

dioxan14

866

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

867

C₄H₈OS

s-Ethyl thioacetate

c625605

868

C₃H₈O₃

1,2,3-Propanetriol

glycerin

869

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

870

C₄H₉NO

Butanamide

c541355

871

C₄H₉NO

Propanamide, 2-methyl-

c563837

872

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

873

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

874

C₅H₁₀O

2-Pentanone

mpk

875

C₅H₁₀O

Cyclopentanol

c96413

876

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

877

C₅H₁₀O

Pentanal

pal

878

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

879

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

880

C₅H₁₀S

Cyclopentanethiol

c1679078

881

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

882

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

883

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

884

C₄H₁₀O₂

1,3-Butanediol

budiol13

885

C₄H₁₀O₂

1,4-Butanediol

budiol14

886

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

887

C₄H₁₀OS

Diethyl sulfoxide

c70291

888

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

889

C₄H₁₁NO

Diethylhydroxylamine

c3710847

890

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

891

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

892

C₅H₁₂O

1-Pentanol

pentanol1

893

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

894

C₅H₁₂O

2-Pentanol

peol2

895

C₅H₁₂O

3-Pentanol

pentan3ol

896

C₅H₁₂O

Butane, 1-methoxy-

meobu

897

C₅H₁₂O

Propane, 1-ethoxy-

proet

898

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

899

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

900

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

901

C₅H₁₂S

1-Pentanethiol

c110667

902

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

903

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

904

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

905

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

906

C₅H₁₂S

Ethyl propyl sulfide

c4110503

907

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

908

C₅H₁₂S

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

c6163640

909

CF₃CN

Acetonitrile, trifluoro-

cf3cn

910

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

911

B₂F₄

Diboron tetrafluoride

b2f4

912

B₂Cl₄

Diboron tetrachloride

b2cl4

913

C₂F₄

Tetrafluoroethylene

c2f4

914

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

915

C₂FCl₃

fluorotrichloroethene

c2fcl3

916

C₂Cl₄

Tetrachloroethylene

c2cl4

917

PCl₅

Phosphorus pentachloride

pcl5

918

SbCl₅

Antimony pentachloride

sbcl5

919

BrF₅

bromine pentafluoride

brf5

920

ClF₅

chlorinepentafluoride

clf5

921

IF₅

pentafluoroiodine

if5

922

CF₃CHO

trifluoroacetaldehyde

cf3cho

923

CCl₃CHO

trichloroacetaldehyde

ccl3cho

924

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

925

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

926

CF₃COOH

trifluoroacetic acid

cf3cooh

927

C₄H₃ClO

Furan, 2-chloro

fur2cl

928

C₄H₃ClO

Furan,3-chloro

fur3cl

929

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

930

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

931

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

932

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

933

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

934

C₄H₈Cl₂

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

c2211678

935

C₄H₈Cl₂

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

c4028562

936

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

937

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

938

C₆H₅CH₂

benzyl radical

benzyl

939

C₆H₅CH₃

toluene

940

C₇H₈

cycloheptatriene

cht

941

C₇H₈

Norbornadiene

norbor

942

C₇H₈

Quadricyclane

qucy

943

C₇H₁₂

Norbornane

nor

944

C₇H₁₆

2-methylhexane

2mhex

945

C₇H₁₆

3-methylhexane

hex3m

946

C₇H₁₆

heptane

947

C₆H₇N

2-Methylpyridine

948

C₆H₅NH₂

aniline

949

C₆H₁₃N

2-Methylpiperidine

pip2m

950

C₆H₁₃N

cyclohexanamine

cham

951

C₆H₁₅N

triethylamine

tea

952

N₂O₅

Dinitrogen pentoxide

n2o5

953

C₄H₂O₃

Maleic Anhydride

malan

954

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

955

C₆H₅O

phenoxy radical

phenoxy

956

C₅H₅NO

2(1H)-Pyridinone

c72762006

957

C₅H₅NO

2(3H)-Pyridinone

c9000048

958

C₅H₅NO

2(5H)-Pyridinone

c9000037

959

C₅H₅NO

2-Pyridinol

c109104

960

C₅H₅NO

3(2H)-Pyridinone

c9000004

961

C₅H₅NO

3(4H)-Pyridinone

c9000026

962

C₅H₅NO

3(6H)-Pyridinone

c9000015

963

C₅H₅NO

3-Pyridinol

c109002

964

C₅H₅NO

4(1H)-Pryidinone

c9000060

965

C₅H₅NO

4(3H)-Pryidinone

c9000059

966

C₅H₅NO

4-Pyridinol

c626642

967

C₆H₅OH

phenol

968

C₆H₆O

2,4-Cyclohexadienone

c24599573

969

C₆H₅SH

Benzenethiol

phsh

970

HO₂CCHNH₂CH₂OH

Serine

serine

971

C₄H₈O₂S

Sulfolane

sulfolane

972

CH(C₂H₃)₃

trivinyl methane

tvm

973

C₆H₁₀O

cyclohexanone

chexo

974

C₆H₁₂O

hexanal

c6h12o

975

C₃H₇OC₃H₇

di-n-propyl ether

propr

976

CF₃COF

trifluoroacetyl fluoride

cf3cof

977

CF₃COCl

trifluoroacetyl chloride

cf3cocl

978

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

979

CF₃CHCl₂

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

cf3chcl2

980

CHCl₂CClF₂

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

chcl2cclf2

981

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

982

C₆H₅F

Fluorobenzene

bzf

983

C₆H₅Cl

chlorobenzene

bzcl

984

C₆H₅Br

bromobenzene

bzbr

985

C₆H₅CCH

phenylacetylene

phac

986

C₈H₆

benzocyclobutadiene

bcbd

987

C₈H₆

Pentalene

pentalene

988

C₆H₅CHCH₂

Styrene

styrene

989

C₈H₈

cyclooctatetraene

cot

990

C₆H₅CH₂CH₃

Ethylbenzene

etbz

991

CH₃C₆H₄CH₃

meta-xylene

mxylene

992

CH₃C₆H₄CH₃

paraxylene

pxylene

993

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

994

C₈H₁₆

cyclooctane

cyclooct

995

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

996

C₈H₁₈

Octane

c8h18

997

C₆H₅CN

phenyl cyanide

phcn

998

C₆H₁₂N₂

Triethylenediamine

ted

999

C₄O₄^--

squarate dianion

c4o4--

1000

S₈

Octasulfur

1001

C₆H₄O₂

parabenzoquinone

pbq

1002

C₄H₄N₂O₂

Uracil

uracil

1003

C₆H₅OCH₃

Anisole

anisole

1004

C₆H₁₂O₂

Methyl pivalate

c598981

1005

C₆H₁₂O₂

Hexanoic acid

hexa

1006

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1007

CF₂ClCF₂Cl

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

cf2clcf2cl

1008

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1009

CF₂ClCFCl₂

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

cf2clcfcl2

1010

CF₃CCl₃

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

cf3ccl3

1011

C₂F₆

hexafluoroethane

c2f6

1012

IF₇

Iodine heptafluoride

if7

1013

C₆H₄F₂

metadifluorobenzene

mdfb

1014

C₆H₄F₂

orthodifluorobenzene

odfb

1015

C₉H₈

Indene

indene

1016

C₉H₈

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

snt

1017

C₉H₂₀

Nonane

nonane

1018

C₅H₄N₄

purine

1019

C₈H₇N

Indole

indole

1020

C₆H₅NO₂

Nitrobenzene

c6h5no2

1021

C₆H₅COOH

benzoic acid

benzo

1022

CH₃COC₆H₅

acetophenone

acph

1023

C₃Cl₃N₃

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

c3cl3n3

1024

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1025

C₈H₁₈O

1-Octanol

octanol

1026

C₁₀H₁₆

adamantane

1027

C₆N₄

Tetracyanoethylene

tcne

1028

C₆N₄^-

tetracyanoethylene anion

tcne-

1029

C₃F₈

perfluoropropane

c3f8

1030

Fe(CO)₅

Iron pentacarbonyl

ipc

1031

Fe(C₅H₅)₂

ferrocene

fecp2

1032

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1033

C₁₂H₈

Acenaphthylene

acenaph

1034

C₁₂H₁₀

biphenyl

1035

C₁₂H₁₀

Heptalene

heptalene

1036

C₆H₁₂O₆

Inositol

inositol

1037

C₆F₆

hexafluorobenzene

c6f6

1038

C₁₄H₁₀

Anthracene

anth

1039

C₁₄H₁₀

Phenanthrene

phenanthrene

1040

C₁₂H₁₀N₂

azobenzene

1041

C₁₆H₁₀

Pyrene

pyrene

1042

C₁₈H₁₂

Tetracene

tetracene

1043

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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