CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBE1PBE /STO-3G

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li^-	Lithium atom anion	¹S	K_h
12	Li⁺	Lithium atom cation	¹S	K_h
13	Na	Sodium atom	²S	K_h
14	Na⁺	Sodium atom cation	¹S	K_h
15	K	Potassium atom	²S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	KH⁺	Potassium hydrogen cation	²Σ	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 cation	²S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	CaH	Calcium monohydride	²Σ	C_∞v
29	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B⁺	Boron atom cation	¹S	K_h
40	Al	Aluminum atom	²P	K_h
41	Al^-	Aluminum atom anion	³P	K_h
42	Al⁺	Aluminum atom cation	¹S	K_h
43	Sc	Scandium atom	²D	K_h
44	Sc⁺	Scandium cation	³D	K_h
45	Ga	Gallium atom	²P
46	Ga^-	Gallium atom anion	³P	O_h
47	Ga⁺	Gallium atom cation	¹S
48	BH	Boron monohydride	¹Σ	C_∞v
49	BH	Boron monohydride	³Π	C_∞v
50	BH^-	boron monohydride anion	⁴Σ	C_∞v
51	ScH	Scandium monohydride	¹Σ	C_∞v
52	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
53	GaH	Gallium monohydride	¹Σ	C_∞v
54	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
55	BH₂^-	boron dihydride anion	³B₁	C_2v
56	BH₂^-	boron dihydride anion	¹A₁	C_2v
57	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
58	BH₃	boron trihydride	¹A₁^'	D_3h
59	BH₃⁺	boron trihydride cation	²B₂	C_2v
60	BH₃⁺	boron trihydride cation		C_2v
61	AlH₃	aluminum trihydride	¹A₁^'	D_3h
62	AlH₃^-	aluminum trihydride anion		C_3v
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	²B₂	D_2d
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	Sn	Tin atom
81	Sn⁺	Tin cation
82	CH	Methylidyne	²Π_1/2	C_∞v
83	SiH	Silylidyne	²Π	C_∞v
84	SiH^-	silicon monohydride anion	³Σ	C_∞v
85	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
86	GeH	germylidene	²Π	C_∞v
87	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
88	CH₂	Methylene	³B₁	C_2v
89	CH₂	Methylene	³Σ_G	D_∞h
90	CH₂	Methylene	¹A₁	C_2v
91	CH₂^-	methylene anion	²B₁	C_2v
92	CH₂⁺	methylene cation	²A₁	C_2v
93	CH₂⁺	methylene cation	²Π	D_∞h
94	SiH₂	silicon dihydride	¹A₁	C_2v
95	SiH₂	silicon dihydride	³B₁	C_2v
96	GeH₂	germylene	¹A₁	C_2v
97	GeH₂^-	germylene anion	²B₁	C_2v
98	CH₃	Methyl radical	²A₁	D_3h
99	CH₃^-	methyl anion	¹A₁	C_3v
100	CH₃⁺	methyl cation	¹A₁^'	D_3h
101	SiH₃	Silyl radical	²A₁	C_3v
102	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
103	GeH₃	Germyl radical	²A₁	C_3v
104	GeH₃⁺	germyl cation	¹A₁^'	D_3h
105	CD₄	methane-d4	¹A₁	T_d
106	CH₂D₂	methane-d2	¹A₁	C_2v
107	CH₃D	methane-d	¹A₁	C_3v
108	CH₄	Methane	¹A₁	T_d
109	CH₄^-	Methane anion	²A₁	T_d
110	CH₄^-	Methane anion	²A₁	C_3v
111	CHD₃	methane-d3	¹A₁	C_3v
112	SiH₂D₂	silane-d2
113	SiH₄	Silane	¹A₁	T_d
114	GeH₄	Germane	¹A₁	T_d
115	SnH₄	Stannane
116	SiH₅⁺	Silane, protonated
117	N	Nitrogen atom	⁴S	K_h
118	N	Nitrogen atom	²D	K_h
119	N⁺	Nitrogen atom cation	³P	K_h
120	P	Phosphorus atom	⁴S	K_h
121	V	Vanadium atom	⁴F	K_h
122	V⁺	Vanadium atom cation	⁵D	K_h
123	As	Arsenic atomic	⁴S	K_h
124	As^-	Arsenic anion	³P	K_h
125	As⁺	Arsenic cation	³P	K_h
126	Sb	Antimony atom
127	PH	phosphorus monohydride	³Σ^-	C_∞v
128	AsH	Arsenic monohydride	³Σ	C_∞v
129	AsH	Arsenic monohydride	¹Σ	C_∞v
130	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
131	SbH	Antimony monohydride
132	NH₂	Amino radical	²B₁	C_2v
133	NH₂⁺	Amino cation	³B₁	C_2v
134	NH₂⁺	Amino cation	¹A₁	C_2v
135	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
136	NH₃	Ammonia	¹A₁	C_3v
137	NH₃^-	Ammonia anion	²A₁	C_3v
138	NH₃⁺	ammonia cation	²A₂^"	D_3h
139	PH₃	Phosphine	¹A₁	C_3v
140	PH₃⁺	Phosphine cation	²A₁	C_3v
141	AsH₃	Arsine	¹A₁	C_3v
142	AsH₃⁺	Arsine cation	²A₁	C_3v
143	SbH₃	Stibine
144	AsH₄⁺	Arsonium
145	NH₄	Ammonium radical
146	NH₄⁺	ammonium cation	¹A₁	T_d
147	PH₄	Phosphoranyl radical
148	PH₄⁺	phosphonium cation
149	O	Oxygen atom	³S	K_h
150	O⁺	Oxygen atom cation	⁴S	K_h
151	S	Sulfur atom	³P	K_h
152	S	Sulfur atom
153	S^-	Sulfur atom anion	²P	K_h
154	S⁺	Sulfur atom cation	⁴S	K_h
155	Se	Selenium atom	³P	K_h
156	Se^-	Selenium atom anion	²P	K_h
157	Se⁺	Selenium atom cation	⁴S	K_h
158	Te	Tellurium atom
159	Te⁺	Tellurium atom cation
160	OH	Hydroxyl radical	²Π	C_∞v
161	OH^-	hydroxide anion	¹Σ	C_∞v
162	OH⁺	hydoxyl cation	³Σ	C_∞v
163	HS	Mercapto radical	²Π	C_∞v
164	HS^-	mercapto anion	¹Σ	C_∞v
165	HS⁺	sulfur monohydride cation	³Σ	C_∞v
166	CrH	Chromium hydride	⁶Σ	C_∞v
167	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
168	HSe	Selenium monohydride	²Π	C_∞v
169	HSe^-	selenium monohydride anion	¹Σ	C_∞v
170	HSe⁺	selenium monohydride cation	³Σ	C_∞v
171	TeH	Telluryl radical
172	H₂O	Water	¹A₁	C_2v
173	H₂O^-	water anion	²A₁	C_2v
174	H₂O^-	water anion	²A^'	C_s
175	H₂O⁺	water cation	²B₁	C_2v
176	HDO	Water-d1	¹A₁	C_2v
177	H₂S	Hydrogen sulfide	¹A₁	C_2v
178	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
179	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
180	H₂Se	Hydrogen selenide	¹A₁	C_2v
181	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
182	H₂Te	Hydrogen Telluride
183	H₃O⁺	hydronium cation	¹A₁	C_3v
184	H₃S⁺	Sulfonium cation	¹A₁	C_3v
185	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
186	F	Fluorine atom	²P	K_h
187	F^-	Fluorine atom anion	¹S	K_h
188	F⁺	Fluorine atom cation	³S	K_h
189	F⁺	Fluorine atom cation	¹D	K_h
190	Cl	Chlorine atom	²P	K_h
191	Cl^-	Chlorine atom anion	¹S	K_h
192	Cl⁺	Chlorine atom cation	³P	K_h
193	Cl⁺	Chlorine atom cation	¹D	K_h
194	Br	Bromine atom	²P	K_h
195	Br^-	Bromine atom anion	¹S	K_h
196	Br⁺	Bromine atom cation	³P	K_h
197	I^-	Iodine atom anion	¹S	K_h
198	I⁺	Iodine atom cation	³P	K_h
199	HF	Hydrogen fluoride	¹Σ	C_∞v
200	HF^-	hydrogen fluoride anion	²Σ	C_∞v
201	HF⁺	hydrogen fluoride cation	²Π	C_∞v
202	HCl	Hydrogen chloride	¹Σ	C_∞v
203	HCl^-	hydrogen chloride anion	²Σ	C_∞v
204	HCl⁺	hydrogen chloride cation	²Π	C_∞v
205	HBr	hydrogen bromide	¹Σ	C_∞v
206	HBr^-	hydrogen bromide anion	²Σ	C_∞v
207	HBr⁺	hydrogen bromide cation	²Π	C_∞v
208	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
209	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
210	Ne	Neon atom	¹S	K_h
211	Ne⁺	Neon atom cation	²P	K_h
212	Ar	Argon atom	¹S	K_h
213	Kr	Krypton atom	¹S	K_h
214	Kr⁺	Krypton cation	²P	K_h
215	Xe	Xenon atom	¹S	K_h
216	HeLi⁺	Helium Lithium cation
217	NeH	neon hydrogen	²Σ	C_∞v
218	ArH⁺	Argon hydride cation	¹Σ	C_∞v
219	KrH⁺	Protonated Krypton	¹Σ	C_∞v
220	XeH⁺	Xenon, protonated	¹Σ	C_∞v
221	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
222	Li₂	Lithium diatomic	¹Σ_g	D_∞v
223	NaLi	lithium sodium	¹Σ	C_∞v
224	Na₂	Sodium diatomic	¹Σ_g	D_∞h
225	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
226	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
227	NaK⁺	Sodium Potassium diatomic cation		1
228	K₂	Potassium diatomic	¹Σ_g	D_∞h
229	LiBe	Lithium Beryllium	²Σ	C_∞v
230	LiMg	Lithium magnesium	²Σ	C_∞v
231	NaBe	Sodium Beryllium	²Σ	C_∞v
232	NaMg	Sodium Magnesium	²Σ	C_∞v
233	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
234	Be₂	Beryllium diatomic	³Π_g	D_∞h
235	BeMg	Beryllium Magnesium	¹Σ	C_∞v
236	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
237	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
238	LiB	Lithium boride	³Π	C_∞v
239	LiAl	Lithium Aluminum
240	NaAl	Sodium aluminum	¹Σ	C_∞v
241	BeB	Beryllium monoboride	²Π	C_∞v
242	B₂	Boron diatomic	³Σ_g	D_∞h
243	B₂	Boron diatomic	¹Σ_g	D_∞h
244	B₂	Boron diatomic	⁵Σ_u	D_∞h
245	B₂⁺	Boron diatomic cation	²Π	D_∞h
246	BAl	Boron Aluminum	³Σ	C_∞v
247	BGa	Boron Gallium	³Σ	C_∞v
248	AlGa	Aluminum Gallium	³Σ	C_∞v
249	AlGa	Aluminum Gallium	¹Σ	C_∞v
250	Ga₂	Gallium diatomic	³P_iu
251	HBBH	Diborane(2)	³Σ_G	D_∞h
252	LiBH₄	Lithium borohydride	¹A₁	C_3v
253	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
254	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
255	B₂H₆	Diborane	¹A_g	D_2h
256	B₂H₆⁺	Diborane cation
257	Al₂H₆	dialane	¹A_G	D_2h
258	Ga₂H₆	digallane	¹A_G	D_2h
259	LiC	Lithium Carbide	⁴Σ	C_∞v
260	BeC	Beryllium Carbide	³Σ^-	C_∞v
261	BeC	Beryllium Carbide
262	CaC	Calcium monocarbide
263	BC	boron monocarbide	⁴Σ^-	C_∞v
264	AlC	Aluminum carbide	⁴Σ	C_∞v
265	BSi	Boron silicide	⁴Σ	C_∞v
266	BSi	Boron silicide	²Σ	C_∞v
267	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
268	C₂	Carbon diatomic	³Σ_g^-
269	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
270	SiC	silicon monocarbide	³Σ	C_∞v
271	SiC	silicon monocarbide	¹Σ	C_∞v
272	GeC	Germanium monocarbide	¹Σ	C_∞v
273	GeC	Germanium monocarbide
274	SiGe	Silicon Germanium
275	C₂H	Ethynyl radical	²Σ	C_∞v
276	C₂H^-	Ethynyl anion	¹Σ	C_∞v
277	C₂H₂	Acetylene	¹Σ_g	D_∞h
278	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
279	C₂H₂⁺	acetylene cation
280	CCH₂	vinylidene	³B₂	C_2v
281	H₂CC^-	vinylidene anion
282	HCCH^-	acetylene anion
283	HCCH^-	acetylene anion
284	Si₂H₂	disilyne
285	Si₂H₂	disilyne
286	Si₂H₂	disilyne
287	Si₂H₂	disilyne
288	CH₃Li	methyl lithium	¹A₁	C_3v
289	CH₂BH	methyleneborane	¹A₁	C_2v
290	C₂H₃	vinyl	²A^'	C_s
291	C₂H₃^-	vinyl anion	¹A^'	C_s
292	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
293	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
294	C₂H₄	Ethylene	¹A_g	D_2h
295	C₂H₄^-	Ethylene anion	²A_g	C_2h
296	C₂H₄⁺	Ethylene cation	²B₃	D₂
297	Si₂H₄	Disilene
298	Si₂H₄	Disilene
299	Si₂H₄	Disilene
300	CH₃BH₂	methylborane	¹A^'	C_s
301	C₂H₅	Ethyl radical	²A^'	C_s
302	C₂H₅^-	Ethyl anion	¹A^'	C_s
303	C₂H₆	Ethane	¹A_1g	D_3d
304	C₂H₆	Ethane	¹A₁^'	D_3h
305	C₂H₆⁺	ethane cation	²B_g	C_2h
306	C₂H₆⁺	ethane cation	²A_g	C_i
307	Si₂H₆	disilane	¹E_u	D_3d
308	C₂H₇⁺	Ethane, protonated	¹A	C₂
309	LiN	Lithium Nitride	³Σ	C_∞v
310	LiP	Lithium monophosphide
311	LiP	Lithium monophosphide
312	BeN	Beryllium mononitride	⁴Σ	C_∞v
313	BeN	Beryllium mononitride	²Π	C_∞v
314	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
315	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
316	MgN	Magnesium Nitride
317	MgN	Magnesium Nitride
318	BP	Boron monophosphide	³Π	C_∞v
319	BP	Boron monophosphide	¹Σ	C_∞v
320	AlP	Aluminum monophosphide	³Σ	C_∞v
321	AlP	Aluminum monophosphide	³Π	C_∞v
322	AlP	Aluminum monophosphide	¹Σ	C_∞v
323	GaN	Gallium mononitride	³Π	C_∞v
324	GaN	Gallium mononitride	¹Σ	C_∞v
325	GaP	Gallium monophosphide	³Σ	C_∞v
326	GaP	Gallium monophosphide	¹Σ	C_∞v
327	GaAs	Gallium arsenide	³Π
328	GaAs	Gallium arsenide	¹Σ
329	BN	boron nitride	³Π	C_∞v
330	BN	boron nitride	¹Σ	C_∞v
331	CN	Cyano radical	²Σ	C_∞v
332	CN^-	cyanide anion	¹Σ	C_∞v
333	SiP	Silicon monophosphide	²Π	C_∞v
334	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
335	N₂	Nitrogen diatomic
336	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
337	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
338	PN	Phosphorus mononitride	¹Σ	C_∞v
339	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
340	AsN	Arsenic mononitride	¹Σ	C_∞v
341	AsP	Arsenic monophosphide	¹Σ	C_∞v
342	HCN	Hydrogen cyanide	¹Σ	C_∞v
343	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
344	HNC⁺	hydrogen isocyanide cation
345	HCP⁺	Phosphaethyne cation
346	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
347	LiNH₂	lithium amide
348	HBNH	Boranimine	¹Σ	C_∞v
349	CNH₂	Aminomethylidyne radical	²B₂	C_2v
350	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
351	HCNH	methyleneazane	²A^'	CS cis
352	HCNH	methyleneazane	²A^'	CS trans
353	H₂NN	Isodiazene
354	N₂H₂	(E)-diazene	¹A_g	C_2h
355	N₂H₂	(Z)-Diazene	¹A₁	C_2v
356	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
357	CH₂NH	Methanimine	¹A^'	C_s
358	CH₂NH⁺	Methanimine cation
359	CHNH₂	aminomethylene
360	CHNH₂⁺	Aminocarbene cation
361	CH₂PH	Phosphaethene	¹A^'	C_s
362	BH₂NH₂	Boranamine
363	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
364	N₂H₄	Hydrazine	¹A	C₂
365	N₂H₄⁺	hydrazine cation	²A_G	C_2h
366	CH₃NH₂	methyl amine	¹A^'	C_s
367	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
368	SiH₃NH₂	Silane, amino
369	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
370	BH₃PH₃	borane phosphine
371	BH₃NH₃	borane ammonia	¹A₁	C_3v
372	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
373	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
374	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
375	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
376	N₂H₇⁺	ammonia ammonium dimer
377	LiO	lithium oxide	²Σ	C_∞v
378	LiS	Lithium monosulfide	²Π	C_∞v
379	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
380	NaO	sodium monoxide	²Σ	C_∞v
381	KO	Potassium monoxide	²Σ	C_∞v
382	KO⁺	Potassium monoxide cation	³Σ	C_∞v
383	NaS	Sodium sulfide	²Π	C_∞v
384	LiSe	Lithium monoselenide
385	BeO	beryllium oxide	¹Σ	C_∞v
386	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
387	CaO	Calcium monoxide	¹Σ	C_∞v
388	CaS	Calcium sulfide	¹Σ	C_∞v
389	BO	boron monoxide	²Σ	C_∞v
390	ScO	Scandium monoxide	²Σ	C_∞v
391	GaO	Gallium monoxide	²Σ	C_∞v
392	GaS	Gallium monosulfide
393	CO	Carbon monoxide	¹Σ	C_∞v
394	CO^-	carbon monoxide anion	²Π	C_∞v
395	CO⁺	carbon monoxide cation	²Σ	C_∞v
396	SiO	Silicon monoxide	¹Σ	C_∞v
397	SiS	silicon monosulfide	¹Σ	C_∞v
398	TiO	Titanium monoxide	³Δ	C_∞v
399	CSe	Carbon monoselenide	¹Σ	C_∞v
400	GeO	Germanium monoxide	¹Σ	C_∞v
401	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
402	GeS	Germanium monosulfide	¹Σ	C_∞v
403	SiSe	Silicon Monoselenide
404	SiSe⁺	Silicon Monoselenide cation
405	GeSe	Germanium monoselenide
406	NO	Nitric oxide	²Π	C_∞v
407	NO^-	nitric oxide anion	³Σ	C_∞v
408	NO⁺	nitric oxide cation	¹Σ	C_∞v
409	NS	Mononitrogen monosulfide	²Π	C_∞v
410	NS^-	nitrogen sulfide anion	³Σ	C_∞v
411	PO	Phosphorus monoxide	²Π	C_∞v
412	PS	phosphorus sulfide	²Σ	C_∞v
413	VO	Vanadium monoxide	⁴Σ^-
414	NSe	Nitrogen monoselenide	²Π	C_∞v
415	AsS	Arsenic monosulfide	²Π	C_∞v
416	PSe	Phosphorus monoselenide	²Π	C_∞v
417	AsSe	Arsenic monoselenide	²Π	C_∞v
418	O₂	Oxygen diatomic	³Σ_g	D_∞h
419	O₂	Oxygen diatomic	¹Δ_g	D_∞h
420	O₂^-	oxygen diatomic anion	²Π	D_∞h
421	O₂^--	dioxygen dianion
422	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
423	SO	Sulfur monoxide	³Σ	C_∞v
424	SO	Sulfur monoxide	¹Σ	C_∞v
425	SO⁺	sulfur monoxide cation	²Π	C_∞v
426	S₂	Sulfur diatomic	³Σ_g	D_∞h
427	SeO	Selenium monoxide	³Σ	C_∞v
428	TeO	Tellurium monoxide
429	Se₂	Selenium diatomic	³Σ_g	D_∞h
430	Te₂	Tellurium diatomic
431	LiOH	lithium hydroxide	¹Σ	C_∞v
432	KOH	Potassium hydroxide	¹Σ	C_∞v
433	BeOH	beryllium monohydroxide	²A^'	C_s
434	BeOH	beryllium monohydroxide	²Σ	C_∞v
435	HBO	Boron hydride oxide	¹Σ	C_∞v
436	HBS	hydrogen boron sulfide	¹Σ	C_∞v
437	COH	Hydroxymethylidyne
438	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
439	HCO	Formyl radical	²A^'	C_s
440	HCO^-	formyl anion	¹A^'	C_s
441	HCO⁺	Formyl cation	¹Σ	C_∞v
442	HNO	Nitrosyl hydride	¹A^'	C_s
443	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
444	NOH	Hydroxyimidogen	³A^"	C_s
445	NOH⁺	O-protonated nitric oxide	²A^'	C_s
446	HO₂	Hydroperoxy radical	²A^"	C_s
447	HO₂⁺	Hydroperoxy cation	³A^"	C_s
448	HSO⁺	Sulfur Monoxide, S-protonated
449	SOH	Sulfur Hydroxide
450	SOH⁺	Sulfur Monoxide, protonated
451	HS₂	Thiosulfeno radical	²A^"	C_s
452	H₂CO	Formaldehyde	¹A₁	C_2v
453	H₂CO^-	formaldehyde anion	²A^'	C_s
454	H₂CO^-	formaldehyde anion
455	H₂CO⁺	formaldehyde cation	²B₂	C_2v
456	HOCH	hydroxycarbene	¹A^'	CS trans
457	HOCH	hydroxycarbene	¹A^'	CS cis
458	H₂CS	Thioformaldehyde	¹A₁	C_2v
459	H₂CS^-	thioformaldehyde anion
460	H₂CS^-	thioformaldehyde anion
461	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
462	H₂CSe	Selenoformaldehyde
463	H₂NO	nitroxide	²B₁	C_2v
464	H₂NO	nitroxide	²A^'	C_s
465	H₂O₂	Hydrogen peroxide	¹A	C₂
466	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
467	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
468	H₂OO	water oxide
469	HOSH	hydrogen thioperoxide
470	H₂S₂	Disulfane	¹A	C₂
471	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
472	H₂Se₂	hydrogen diselenide
473	CH₂OH	Hydroxymethyl radical	²A	C₁
474	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
475	CH₃O^-	methoxy anion	¹A₁	C_3v
476	CH₃O⁺	Methoxy cation	³A₁	C_3v
477	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
478	NH₂OH	hydroxylamine	¹A^'	C_s
479	NH₂OH⁺	Hydroxylamine cation
480	NH₃O	Ammonia Oxide	¹A₁	C_3v
481	H₂POH	Phosphinous acid	¹A₁^'	CS trans
482	H₂POH	Phosphinous acid	¹A₁^'	CS cis
483	H₃PO	Phosphine oxide	¹A₁	C_3v
484	NH₂SH	Thiohydroxylamine
485	NH₂SH	Thiohydroxylamine
486	NH₃S	sulfidoazane
487	CH₃OH	Methyl alcohol	¹A^'	C_s
488	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
489	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
490	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
491	CH₃OH⁺	Methyl alcohol cation	²A	C₁
492	CH₃SH	Methanethiol	¹A^'	C_s
493	CH₃SH⁺	Methanethiol cation	²A^"	C_s
494	SiH₃OH	silanol
495	NH₂OH₂⁺	protonated hydroxylamine
496	NH₃OH⁺	N-protonated hydroxylamine
497	H₂OH₂O	water dimer	¹A^'	C_s
498	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
499	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
500	H₅O₂⁺	Dihydroxonium ion	¹A	C₂

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

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄

borohydride

²B₂

D_2d

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

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

100

CH₃⁺

methyl cation

¹A₁^'

D_3h

101

SiH₃

Silyl radical

²A₁

C_3v

102

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

103

GeH₃

Germyl radical

²A₁

C_3v

104

GeH₃⁺

germyl cation

¹A₁^'

D_3h

105

CD₄

methane-d4

¹A₁

T_d

106

CH₂D₂

methane-d2

¹A₁

C_2v

107

CH₃D

methane-d

¹A₁

C_3v

108

CH₄

Methane

¹A₁

T_d

109

CH₄^-

Methane anion

²A₁

T_d

110

CH₄^-

Methane anion

²A₁

C_3v

111

CHD₃

methane-d3

¹A₁

C_3v

112

SiH₂D₂

silane-d2

113

SiH₄

Silane

¹A₁

T_d

114

GeH₄

Germane

¹A₁

T_d

115

SnH₄

Stannane

116

SiH₅⁺

Silane, protonated

117

Nitrogen atom

⁴S

K_h

118

Nitrogen atom

²D

K_h

119

N⁺

Nitrogen atom cation

³P

K_h

120

Phosphorus atom

⁴S

K_h

121

Vanadium atom

⁴F

K_h

122

V⁺

Vanadium atom cation

⁵D

K_h

123

Arsenic atomic

⁴S

K_h

124

As^-

Arsenic anion

³P

K_h

125

As⁺

Arsenic cation

³P

K_h

126

Antimony atom

127

phosphorus monohydride

³Σ^-

C_∞v

128

AsH

Arsenic monohydride

³Σ

C_∞v

129

AsH

Arsenic monohydride

¹Σ

C_∞v

130

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

131

SbH

Antimony monohydride

132

NH₂

Amino radical

²B₁

C_2v

133

NH₂⁺

Amino cation

³B₁

C_2v

134

NH₂⁺

Amino cation

¹A₁

C_2v

135

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

136

NH₃

Ammonia

¹A₁

C_3v

137

NH₃^-

Ammonia anion

²A₁

C_3v

138

NH₃⁺

ammonia cation

²A₂^"

D_3h

139

PH₃

Phosphine

¹A₁

C_3v

140

PH₃⁺

Phosphine cation

²A₁

C_3v

141

AsH₃

Arsine

¹A₁

C_3v

142

AsH₃⁺

Arsine cation

²A₁

C_3v

143

SbH₃

Stibine

144

AsH₄⁺

Arsonium

145

NH₄

Ammonium radical

146

NH₄⁺

ammonium cation

¹A₁

T_d

147

PH₄

Phosphoranyl radical

148

PH₄⁺

phosphonium cation

149

Oxygen atom

³S

K_h

150

O⁺

Oxygen atom cation

⁴S

K_h

151

Sulfur atom

³P

K_h

152

Sulfur atom

153

S^-

Sulfur atom anion

²P

K_h

154

S⁺

Sulfur atom cation

⁴S

K_h

155

Selenium atom

³P

K_h

156

Se^-

Selenium atom anion

²P

K_h

157

Se⁺

Selenium atom cation

⁴S

K_h

158

Tellurium atom

159

Te⁺

Tellurium atom cation

160

Hydroxyl radical

²Π

C_∞v

161

OH^-

hydroxide anion

¹Σ

C_∞v

162

OH⁺

hydoxyl cation

³Σ

C_∞v

163

Mercapto radical

²Π

C_∞v

164

HS^-

mercapto anion

¹Σ

C_∞v

165

HS⁺

sulfur monohydride cation

³Σ

C_∞v

166

CrH

Chromium hydride

⁶Σ

C_∞v

167

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

168

HSe

Selenium monohydride

²Π

C_∞v

169

HSe^-

selenium monohydride anion

¹Σ

C_∞v

170

HSe⁺

selenium monohydride cation

³Σ

C_∞v

171

TeH

Telluryl radical

172

H₂O

Water

¹A₁

C_2v

173

H₂O^-

water anion

²A₁

C_2v

174

H₂O^-

water anion

²A^'

C_s

175

H₂O⁺

water cation

²B₁

C_2v

176

HDO

Water-d1

¹A₁

C_2v

177

H₂S

Hydrogen sulfide

¹A₁

C_2v

178

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

179

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

180

H₂Se

Hydrogen selenide

¹A₁

C_2v

181

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

182

H₂Te

Hydrogen Telluride

183

H₃O⁺

hydronium cation

¹A₁

C_3v

184

H₃S⁺

Sulfonium cation

¹A₁

C_3v

185

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

186

Fluorine atom

²P

K_h

187

F^-

Fluorine atom anion

¹S

K_h

188

F⁺

Fluorine atom cation

³S

K_h

189

F⁺

Fluorine atom cation

¹D

K_h

190

Chlorine atom

²P

K_h

191

Cl^-

Chlorine atom anion

¹S

K_h

192

Cl⁺

Chlorine atom cation

³P

K_h

193

Cl⁺

Chlorine atom cation

¹D

K_h

194

Bromine atom

²P

K_h

195

Br^-

Bromine atom anion

¹S

K_h

196

Br⁺

Bromine atom cation

³P

K_h

197

I^-

Iodine atom anion

¹S

K_h

198

I⁺

Iodine atom cation

³P

K_h

199

Hydrogen fluoride

¹Σ

C_∞v

200

HF^-

hydrogen fluoride anion

²Σ

C_∞v

201

HF⁺

hydrogen fluoride cation

²Π

C_∞v

202

HCl

Hydrogen chloride

¹Σ

C_∞v

203

HCl^-

hydrogen chloride anion

²Σ

C_∞v

204

HCl⁺

hydrogen chloride cation

²Π

C_∞v

205

HBr

hydrogen bromide

¹Σ

C_∞v

206

HBr^-

hydrogen bromide anion

²Σ

C_∞v

207

HBr⁺

hydrogen bromide cation

²Π

C_∞v

208

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

209

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

210

Neon atom

¹S

K_h

211

Ne⁺

Neon atom cation

²P

K_h

212

Argon atom

¹S

K_h

213

Krypton atom

¹S

K_h

214

Kr⁺

Krypton cation

²P

K_h

215

Xenon atom

¹S

K_h

216

HeLi⁺

Helium Lithium cation

217

NeH

neon hydrogen

²Σ

C_∞v

218

ArH⁺

Argon hydride cation

¹Σ

C_∞v

219

KrH⁺

Protonated Krypton

¹Σ

C_∞v

220

XeH⁺

Xenon, protonated

¹Σ

C_∞v

221

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

222

Li₂

Lithium diatomic

¹Σ_g

D_∞v

223

NaLi

lithium sodium

¹Σ

C_∞v

224

Na₂

Sodium diatomic

¹Σ_g

D_∞h

225

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

226

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

227

NaK⁺

Sodium Potassium diatomic cation

228

K₂

Potassium diatomic

¹Σ_g

D_∞h

229

LiBe

Lithium Beryllium

²Σ

C_∞v

230

LiMg

Lithium magnesium

²Σ

C_∞v

231

NaBe

Sodium Beryllium

²Σ

C_∞v

232

NaMg

Sodium Magnesium

²Σ

C_∞v

233

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

234

Be₂

Beryllium diatomic

³Π_g

D_∞h

235

BeMg

Beryllium Magnesium

¹Σ

C_∞v

236

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

237

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

238

LiB

Lithium boride

³Π

C_∞v

239

LiAl

Lithium Aluminum

240

NaAl

Sodium aluminum

¹Σ

C_∞v

241

BeB

Beryllium monoboride

²Π

C_∞v

242

B₂

Boron diatomic

³Σ_g

D_∞h

243

B₂

Boron diatomic

¹Σ_g

D_∞h

244

B₂

Boron diatomic

⁵Σ_u

D_∞h

245

B₂⁺

Boron diatomic cation

²Π

D_∞h

246

BAl

Boron Aluminum

³Σ

C_∞v

247

BGa

Boron Gallium

³Σ

C_∞v

248

AlGa

Aluminum Gallium

³Σ

C_∞v

249

AlGa

Aluminum Gallium

¹Σ

C_∞v

250

Ga₂

Gallium diatomic

³P_iu

251

HBBH

Diborane(2)

³Σ_G

D_∞h

252

LiBH₄

Lithium borohydride

¹A₁

C_3v

253

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

254

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

255

B₂H₆

Diborane

¹A_g

D_2h

256

B₂H₆⁺

Diborane cation

257

Al₂H₆

dialane

¹A_G

D_2h

258

Ga₂H₆

digallane

¹A_G

D_2h

259

LiC

Lithium Carbide

⁴Σ

C_∞v

260

BeC

Beryllium Carbide

³Σ^-

C_∞v

261

BeC

Beryllium Carbide

262

CaC

Calcium monocarbide

263

boron monocarbide

⁴Σ^-

C_∞v

264

AlC

Aluminum carbide

⁴Σ

C_∞v

265

BSi

Boron silicide

⁴Σ

C_∞v

266

BSi

Boron silicide

²Σ

C_∞v

267

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

268

C₂

Carbon diatomic

³Σ_g^-

269

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

270

SiC

silicon monocarbide

³Σ

C_∞v

271

SiC

silicon monocarbide

¹Σ

C_∞v

272

GeC

Germanium monocarbide

¹Σ

C_∞v

273

GeC

Germanium monocarbide

274

SiGe

Silicon Germanium

275

C₂H

Ethynyl radical

²Σ

C_∞v

276

C₂H^-

Ethynyl anion

¹Σ

C_∞v

277

C₂H₂

Acetylene

¹Σ_g

D_∞h

278

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

279

C₂H₂⁺

acetylene cation

280

CCH₂

vinylidene

³B₂

C_2v

281

H₂CC^-

vinylidene anion

282

HCCH^-

acetylene anion

283

HCCH^-

acetylene anion

284

Si₂H₂

disilyne

285

Si₂H₂

disilyne

286

Si₂H₂

disilyne

287

Si₂H₂

disilyne

288

CH₃Li

methyl lithium

¹A₁

C_3v

289

CH₂BH

methyleneborane

¹A₁

C_2v

290

C₂H₃

vinyl

²A^'

C_s

291

C₂H₃^-

vinyl anion

¹A^'

C_s

292

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

293

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

294

C₂H₄

Ethylene

¹A_g

D_2h

295

C₂H₄^-

Ethylene anion

²A_g

C_2h

296

C₂H₄⁺

Ethylene cation

²B₃

D₂

297

Si₂H₄

Disilene

298

Si₂H₄

Disilene

299

Si₂H₄

Disilene

300

CH₃BH₂

methylborane

¹A^'

C_s

301

C₂H₅

Ethyl radical

²A^'

C_s

302

C₂H₅^-

Ethyl anion

¹A^'

C_s

303

C₂H₆

Ethane

¹A_1g

D_3d

304

C₂H₆

Ethane

¹A₁^'

D_3h

305

C₂H₆⁺

ethane cation

²B_g

C_2h

306

C₂H₆⁺

ethane cation

²A_g

C_i

307

Si₂H₆

disilane

¹E_u

D_3d

308

C₂H₇⁺

Ethane, protonated

¹A

C₂

309

LiN

Lithium Nitride

³Σ

C_∞v

310

LiP

Lithium monophosphide

311

LiP

Lithium monophosphide

312

BeN

Beryllium mononitride

⁴Σ

C_∞v

313

BeN

Beryllium mononitride

²Π

C_∞v

314

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

315

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

316

MgN

Magnesium Nitride

317

MgN

Magnesium Nitride

318

Boron monophosphide

³Π

C_∞v

319

Boron monophosphide

¹Σ

C_∞v

320

AlP

Aluminum monophosphide

³Σ

C_∞v

321

AlP

Aluminum monophosphide

³Π

C_∞v

322

AlP

Aluminum monophosphide

¹Σ

C_∞v

323

GaN

Gallium mononitride

³Π

C_∞v

324

GaN

Gallium mononitride

¹Σ

C_∞v

325

GaP

Gallium monophosphide

³Σ

C_∞v

326

GaP

Gallium monophosphide

¹Σ

C_∞v

327

GaAs

Gallium arsenide

³Π

328

GaAs

Gallium arsenide

¹Σ

329

boron nitride

³Π

C_∞v

330

boron nitride

¹Σ

C_∞v

331

Cyano radical

²Σ

C_∞v

332

CN^-

cyanide anion

¹Σ

C_∞v

333

SiP

Silicon monophosphide

²Π

C_∞v

334

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

335

N₂

Nitrogen diatomic

336

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

337

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

338

Phosphorus mononitride

¹Σ

C_∞v

339

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

340

AsN

Arsenic mononitride

¹Σ

C_∞v

341

AsP

Arsenic monophosphide

¹Σ

C_∞v

342

HCN

Hydrogen cyanide

¹Σ

C_∞v

343

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

344

HNC⁺

hydrogen isocyanide cation

345

HCP⁺

Phosphaethyne cation

346

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

347

LiNH₂

lithium amide

348

HBNH

Boranimine

¹Σ

C_∞v

349

CNH₂

Aminomethylidyne radical

²B₂

C_2v

350

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

351

HCNH

methyleneazane

²A^'

CS cis

352

HCNH

methyleneazane

²A^'

CS trans

353

H₂NN

Isodiazene

354

N₂H₂

(E)-diazene

¹A_g

C_2h

355

N₂H₂

(Z)-Diazene

¹A₁

C_2v

356

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

357

CH₂NH

Methanimine

¹A^'

C_s

358

CH₂NH⁺

Methanimine cation

359

CHNH₂

aminomethylene

360

CHNH₂⁺

Aminocarbene cation

361

CH₂PH

Phosphaethene

¹A^'

C_s

362

BH₂NH₂

Boranamine

363

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

364

N₂H₄

Hydrazine

¹A

C₂

365

N₂H₄⁺

hydrazine cation

²A_G

C_2h

366

CH₃NH₂

methyl amine

¹A^'

C_s

367

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

368

SiH₃NH₂

Silane, amino

369

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

370

BH₃PH₃

borane phosphine

371

BH₃NH₃

borane ammonia

¹A₁

C_3v

372

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

373

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

374

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

375

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

376

N₂H₇⁺

ammonia ammonium dimer

377

LiO

lithium oxide

²Σ

C_∞v

378

LiS

Lithium monosulfide

²Π

C_∞v

379

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

380

NaO

sodium monoxide

²Σ

C_∞v

381

Potassium monoxide

²Σ

C_∞v

382

KO⁺

Potassium monoxide cation

³Σ

C_∞v

383

NaS

Sodium sulfide

²Π

C_∞v

384

LiSe

Lithium monoselenide

385

BeO

beryllium oxide

¹Σ

C_∞v

386

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

387

CaO

Calcium monoxide

¹Σ

C_∞v

388

CaS

Calcium sulfide

¹Σ

C_∞v

389

boron monoxide

²Σ

C_∞v

390

ScO

Scandium monoxide

²Σ

C_∞v

391

GaO

Gallium monoxide

²Σ

C_∞v

392

GaS

Gallium monosulfide

393

Carbon monoxide

¹Σ

C_∞v

394

CO^-

carbon monoxide anion

²Π

C_∞v

395

CO⁺

carbon monoxide cation

²Σ

C_∞v

396

SiO

Silicon monoxide

¹Σ

C_∞v

397

SiS

silicon monosulfide

¹Σ

C_∞v

398

TiO

Titanium monoxide

³Δ

C_∞v

399

CSe

Carbon monoselenide

¹Σ

C_∞v

400

GeO

Germanium monoxide

¹Σ

C_∞v

401

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

402

GeS

Germanium monosulfide

¹Σ

C_∞v

403

SiSe

Silicon Monoselenide

404

SiSe⁺

Silicon Monoselenide cation

405

GeSe

Germanium monoselenide

406

Nitric oxide

²Π

C_∞v

407

NO^-

nitric oxide anion

³Σ

C_∞v

408

NO⁺

nitric oxide cation

¹Σ

C_∞v

409

Mononitrogen monosulfide

²Π

C_∞v

410

NS^-

nitrogen sulfide anion

³Σ

C_∞v

411

Phosphorus monoxide

²Π

C_∞v

412

phosphorus sulfide

²Σ

C_∞v

413

Vanadium monoxide

⁴Σ^-

414

NSe

Nitrogen monoselenide

²Π

C_∞v

415

AsS

Arsenic monosulfide

²Π

C_∞v

416

PSe

Phosphorus monoselenide

²Π

C_∞v

417

AsSe

Arsenic monoselenide

²Π

C_∞v

418

O₂

Oxygen diatomic

³Σ_g

D_∞h

419

O₂

Oxygen diatomic

¹Δ_g

D_∞h

420

O₂^-

oxygen diatomic anion

²Π

D_∞h

421

O₂^--

dioxygen dianion

422

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

423

Sulfur monoxide

³Σ

C_∞v

424

Sulfur monoxide

¹Σ

C_∞v

425

SO⁺

sulfur monoxide cation

²Π

C_∞v

426

S₂

Sulfur diatomic

³Σ_g

D_∞h

427

SeO

Selenium monoxide

³Σ

C_∞v

428

TeO

Tellurium monoxide

429

Se₂

Selenium diatomic

³Σ_g

D_∞h

430

Te₂

Tellurium diatomic

431

LiOH

lithium hydroxide

¹Σ

C_∞v

432

KOH

Potassium hydroxide

¹Σ

C_∞v

433

BeOH

beryllium monohydroxide

²A^'

C_s

434

BeOH

beryllium monohydroxide

²Σ

C_∞v

435

HBO

Boron hydride oxide

¹Σ

C_∞v

436

HBS

hydrogen boron sulfide

¹Σ

C_∞v

437

COH

Hydroxymethylidyne

438

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

439

HCO

Formyl radical

²A^'

C_s

440

HCO^-

formyl anion

¹A^'

C_s

441

HCO⁺

Formyl cation

¹Σ

C_∞v

442

HNO

Nitrosyl hydride

¹A^'

C_s

443

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

444

NOH

Hydroxyimidogen

³A^"

C_s

445

NOH⁺

O-protonated nitric oxide

²A^'

C_s

446

HO₂

Hydroperoxy radical

²A^"

C_s

447

HO₂⁺

Hydroperoxy cation

³A^"

C_s

448

HSO⁺

Sulfur Monoxide, S-protonated

449

SOH

Sulfur Hydroxide

450

SOH⁺

Sulfur Monoxide, protonated

451

HS₂

Thiosulfeno radical

²A^"

C_s

452

H₂CO

Formaldehyde

¹A₁

C_2v

453

H₂CO^-

formaldehyde anion

²A^'

C_s

454

H₂CO^-

formaldehyde anion

455

H₂CO⁺

formaldehyde cation

²B₂

C_2v

456

HOCH

hydroxycarbene

¹A^'

CS trans

457

HOCH

hydroxycarbene

¹A^'

CS cis

458

H₂CS

Thioformaldehyde

¹A₁

C_2v

459

H₂CS^-

thioformaldehyde anion

460

H₂CS^-

thioformaldehyde anion

461

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

462

H₂CSe

Selenoformaldehyde

463

H₂NO

nitroxide

²B₁

C_2v

464

H₂NO

nitroxide

²A^'

C_s

465

H₂O₂

Hydrogen peroxide

¹A

C₂

466

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

467

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

468

H₂OO

water oxide

469

HOSH

hydrogen thioperoxide

470

H₂S₂

Disulfane

¹A

C₂

471

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

472

H₂Se₂

hydrogen diselenide

473

CH₂OH

Hydroxymethyl radical

²A

C₁

474

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

475

CH₃O^-

methoxy anion

¹A₁

C_3v

476

CH₃O⁺

Methoxy cation

³A₁

C_3v

477

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

478

NH₂OH

hydroxylamine

¹A^'

C_s

479

NH₂OH⁺

Hydroxylamine cation

480

NH₃O

Ammonia Oxide

¹A₁

C_3v

481

H₂POH

Phosphinous acid

¹A₁^'

CS trans

482

H₂POH

Phosphinous acid

¹A₁^'

CS cis

483

H₃PO

Phosphine oxide

¹A₁

C_3v

484

NH₂SH

Thiohydroxylamine

485

NH₂SH

Thiohydroxylamine

486

NH₃S

sulfidoazane

487

CH₃OH

Methyl alcohol

¹A^'

C_s

488

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

489

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

490

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

491

CH₃OH⁺

Methyl alcohol cation

²A

C₁

492

CH₃SH

Methanethiol

¹A^'

C_s

493

CH₃SH⁺

Methanethiol cation

²A^"

C_s

494

SiH₃OH

silanol

495

NH₂OH₂⁺

protonated hydroxylamine

496

NH₃OH⁺

N-protonated hydroxylamine

497

H₂OH₂O

water dimer

¹A^'

C_s

498

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

499

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

500

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

501

LiF

lithium fluoride

¹Σ

C_∞v

502

LiCl

lithium chloride

¹Σ

C_∞v

503

NaF

sodium fluoride

¹Σ

C_∞v

504

NaF⁺

sodium fluoride cation

²Σ

C_∞v

505

NaCl

Sodium Chloride

¹Σ

C_∞v

506

LiBr

Lithium Bromide

¹Σ

C_∞v

507

LiI

Lithium Iodide

508

NaI

Sodium Iodide

509

LiF⁺

lithium fluoride cation

²Π

C_∞v

510

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

511

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

512

TiCl

Titanium Monochloride

⁴Σ

C_∞v

513

ZnF

Zinc monofluoride

²Σ

C_∞v

514

CaBr

Calcium monobromide

515

Boron monofluoride

¹Σ

C_∞v

516

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

517

AlCl

Aluminum monochloride

¹Σ

C_∞v

518

ScF

Scandium monofluoride

¹Σ

C_∞v

519

BBr

Boron monobromide

¹Σ

C_∞v

520

GaF

Gallium monofluoride

¹Σ

C_∞v

521

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

522

AlBr

Aluminum monobromide

523

GaCl

Gallium monochloride

¹Σ_G

C_∞v

524

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

525

AlI

Aluminum monoiodide

526

GaBr

Gallium monobromide

527

Fluoromethylidyne

²Π

C_∞v

528

SiF

silicon monofluoride

²Π

C_∞v

529

SiF^-

silicon monofluoride anion

³Σ

C_∞v

530

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

531

SiCl

Clorosilylidyne

²Π

C_∞v

532

CBr

Carbon monobromide

²Π

C_∞v

533

GeF

Germanium monofluoride

²Π

C_∞v

534

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

535

GeCl

Germanium monochloride

²Π

C_∞v

536

GeCl⁺

Germanium monochloride cation

537

SiBr

Silicon monobromide

²Π

C_∞v

538

SiBr⁺

Silicon monobromide cation

539

NCl

nitrogen monochloride

³Σ

C_∞v

540

AsF

Arsenic monofluoride

³Σ

C_∞v

541

AsF

Arsenic monofluoride

¹Δ

C_∞v

542

NBr

nitrogen monobromide

³Σ^-

C_∞v

543

AsCl

Arsenic monochloride

³Σ

C_∞v

544

PBr

Phosphorus monobromide

545

Oxygen monofluoride

²Π

C_∞v

546

ClO

Monochlorine monoxide

²Π

C_∞v

547

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

548

Monosulfur monofluoride

²Π

C_∞v

549

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

550

SCl

sulfur monochloride

²Π

C_∞v

551

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

552

BrO

Bromine monoxide

²Π

C_∞v

553

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

554

BrO⁺

Bromine monoxide cation

555

SeF

Selenium monofluoride

²Π

C_∞v

556

SBr

Sulfur monobromide radical

557

SBr⁺

Sulfur monobromide cation

558

SeCl

Selenium monochloride

²Π

C_∞v

559

Iodine monoxide

560

SeBr

Selenium monobromide

561

BrCl

Bromine monochloride

¹Σ

C_∞v

562

F₂

Fluorine diatomic

¹Σ_g

D_∞h

563

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

564

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

565

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

566

ClF⁺

clorine monofluoride cation

²Π

C_∞v

567

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

568

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

569

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

570

BrF

Bromine monofluoride

¹Σ

C_∞v

571

Br₂

Bromine diatomic

¹Σ_g

D_∞h

572

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

573

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

574

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

575

HCF

Fluoromethylene

¹A^'

C_s

576

HCF

Fluoromethylene

³A^"

C_s

577

HCCl

Chloromethylene

¹A^'

C_s

578

HCCl

Chloromethylene

³A^"

C_s

579

HSiF

fluorosilylene

580

HSiCl

Chlorosilylene

581

HSiBr

monobromosilylene

582

CHBr

bromomethylene

¹A^'

C_s

583

CHBr

bromomethylene

³A^"

C_s

584

HOF

Hypofluorous acid

¹A^'

C_s

585

HOCl

hypochlorous acid

¹A^'

C_s

586

HOCl⁺

hypochlorous acid cation

587

HOBr

Hypobromous acid

¹A^'

C_s

588

HOBr⁺

Hypobromous acid cation

²A^"

C_s

589

HOI

Hypoiodous acid

590

F₂H⁺

Fluorine, protonated

¹A^'

C_s

591

ClFH⁺

Chlorine fluoride, F-protonated

592

FClH⁺

Chlorine fluoride, Cl-protonated

593

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

594

CH₂Br

bromomethyl radical

²A^'

C_s

595

CH₂Br

bromomethyl radical

596

CH₂F

fluoromethyl radical

²A

C_s

597

CH₂F⁺

fluoromethyl cation

598

CH₂Cl⁺

chloromethyl cation

599

CH₂Cl

chloromethyl radical

²A^'

C_s

600

CH₂Cl

chloromethyl radical

²B₁

C_2v

601

NH₂Cl

chloramine

¹A^'

C_s

602

CH₃F⁺

methyl fluoride cation

603

CD₃F

methylfluoride-d3

¹A₁

C_3v

604

CH₃F

Methyl fluoride

¹A₁

C_3v

605

CD₃Cl

methyl chloride d3

¹A₁

C_3v

606

CH₃Cl

Methyl chloride

¹A₁

C_3v

607

CH₃Cl⁺

Methyl chloride cation

608

SiH₃F

monofluorosilane

¹A₁

C_3v

609

SiH₃Cl

chlorosilane

¹A₁

C₁

610

CH₃Br

methyl bromide

¹A₁

C_3v

611

GeH₃F

monofluorogermane

612

GeH₃Cl

monochlorogermane

613

SiH₃Br

bromosilane

¹A₁

C_3v

614

SiH₃I

Silyl Iodide

615

NH₃Cl⁺

protonated monochloroammonia

616

CH₃ClH⁺

methyl chloride, protonated

617

NH₄Cl

Ammonium chloride

618

LiNe⁺

Lithium Neon cation

619

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

620

Ar₂

Argon diatomic

¹S_g

D_∞h

621

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

622

Li₃

Lithium trimer

²B₂

C_2v

623

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

624

C₃

carbon trimer

¹Σ_g

D_∞h

625

C₃

carbon trimer

¹A₁

C_2v

626

SiC₂

Silicon dicarbide

627

C₃H₃

cyclopropenyl radical

²A^'

C_s

628

C₃H₄

cyclopropene

¹A₁

C_2v

629

CH₂CCH₂

allene

¹A₁

D_2d

630

CH₃CCH

propyne

¹A^'

C_3v

631

C₃H₅

Allyl radical

²A₂

C_2v

632

C₃H₅

Allyl radical

²A^"

C_s

633

CH₃CHCH

1-propenyl radical

²A^'

C_s

634

C₃H₆

Cyclopropane

¹A₁^'

D_3h

635

CH₂CHCH₃

Propene

¹A^'

C_s

636

C₃H₇

n-Propyl radical

²A^"

C₁

637

C₃H₇⁺

cyclopropane, protonated

638

CH₃CHCH₃

Isopropyl radical

²A

C₂

639

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

640

C₃H₈

Propane

¹A₁

C_2v

641

Si₃H₈

trisilane

642

LiCN

lithium cyanide

¹Σ

C*V LiCN

643

LiCN

lithium cyanide

¹A^'

C_s

644

LiCN

lithium cyanide

¹Σ

C*V LiNC

645

NaCN

Sodium Cyanide

¹Σ

C_∞v

646

NaCN

Sodium Cyanide

¹A

C_s

647

NaCN

Sodium Cyanide

¹Σ

C_∞v

648

KCN

Potassium cyanide

¹Σ

C_∞v

649

KCN

Potassium cyanide

¹Σ

C_∞v

650

KCN

Potassium cyanide

¹A^'

C_s

651

ZnCN

Zinc monocyanide

²Σ

C_∞v

652

ZnNC

Zinc isocyanide

²Σ

C_∞v

653

AlCN

Aluminum monocyanide

654

AlNC

Aluminum isocyanide

655

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

656

CNN

Diazocarbene

657

NCN

Cyanoimidogen

³Σ_g

D_∞h

658

NCN

Cyanoimidogen

¹Σ_g

D_∞h

659

N₃

azide radical

²Π_g

D_∞h

660

N₃⁺

azide cation

³Σ_g

D_∞h

661

N₃⁺

azide cation

³Σ

C_∞v

662

HCCN

cyanomethylene

³A^"

C_s

663

HCCN

cyanomethylene

³Σ

C_∞v

664

HCCN

cyanomethylene

665

HN₃

hydrogen azide

¹A^'

C_s

666

HN₃⁺

Hydrazoic acid cation

667

HNCNH

diiminomethane

¹A

C₂

668

NH₂CN

cyanamide

¹A₁

C_2v

669

HNNNH⁺

1,2-Triazadienium

670

NH₂NN⁺

hydrazoic acid, protonated

671

CH₃CN

Acetonitrile

¹A₁

C_3v

672

CH₃CN^-

acetonitrile anion

²E

C_3v

673

CH₃CN^-

acetonitrile anion

²A^'

C_s

674

CHNCH₂

2H-Azirine

675

CHNHCH

1H-Azirine

676

H₂CCNH

Ethenimine

677

H₂CNCH

methyleneaminomethylene

678

HCCNH₂

Ethynamine

679

HCNCH₂⁺

2H-Azirine cation

680

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

681

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

682

NH₂CNH⁺

cyanamide, cn protonated

683

NH₃CN⁺

cyanamide, amine protonated

684

CH₂CHNH

vinylazine

²A^"

CS cis

685

CH₂CHNH

vinylazine

²A^"

CS trans

686

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

687

CH₃CHNH

ethanimine

¹A^'

CS NH down

688

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

689

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

690

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

691

CH₃CH₂NH₂

Ethylamine

692

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

693

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

694

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

695

Li₂O

dilithium oxide

¹Σ_g

D_∞h

696

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

697

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

698

Li₂S

dilithium sulfide

¹A₁

C_2v

699

Na₂O

disodium monoxide

¹Σ_g

Linear

700

Na₂O

disodium monoxide

¹A₁

C_2v

701

Na₂S

Sodium sulfide

702

Na₂S

Sodium sulfide

703

LiO₂

Lithium dioxide

704

NaO₂

Sodium superoxide

705

CCO

Dicarbon monoxide

³Σ

C_∞v

706

CCO

Dicarbon monoxide

¹Π

C_∞v

707

NCO

isocyanato radical

²Π

C_∞v

708

N₂O

Nitrous oxide

¹Σ

C_∞v

709

N₂O^-

Nitrous oxide anion

²A^'

C_s

710

NNS

Nitrogen sulfide

¹Σ

C_∞v

711

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

712

CO₂

Carbon dioxide

¹Σ_g

D_∞h

713

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

714

OCS

Carbonyl sulfide

¹Σ

C_∞v

715

CS₂

Carbon disulfide

¹Σ_g

D_∞h

716

CS₂^-

Carbon disulfide anion

²A₁

C_2v

717

TiO₂

Titanium dioxide

¹A₁

C_2v

718

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

719

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

720

OCSe

Carbonyl selenide

¹Σ

C_∞v

721

SCSe

Carbon sulfide selenide

722

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

723

CSe₂

Carbon diselenide

¹A₁

D_∞h

724

SCTe

Carbon sulfide Telluride

725

NO₂

Nitrogen dioxide

²A₁

C_2v

726

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

727

NSO

sulfinyl amidogen

728

SNO

Nitrogen oxide sulfide

729

AsO₂

Aresenic dioxide

²A₁

C_2v

730

O₃

Ozone

¹A₁

C_s

731

SO₂

Sulfur dioxide

¹A₁

C_2v

732

SSO

Disulfur monoxide

¹A^'

C_s

733

S₃

Sulfur trimer

¹A₁

C_2v

734

S₃

Sulfur trimer

735

S₃⁺

Sulfur trimer cation

²B₂

C_2v

736

SeO₂

Selenium dioxide

¹A₁

C_2v

737

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

738

TeO₂

Tellurium Dioxide

739

HCCO

ketenyl radical

²Π

C_∞v

740

HCCO

ketenyl radical

²A^"

C_s

741

HCNO

fulminic acid

¹Σ

C_∞v

742

HCNO

fulminic acid

¹A^'

C_s

743

HNCS

Isothiocyanic acid

744

HSCN

thiocyanic acid

¹A^'

C_s

745

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

746

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

747

HCOO

formate neutral radical

²A^'

C_s

748

HOCO

Hydrocarboxyl radical

¹A^'

cis

749

HOCO

Hydrocarboxyl radical

¹A^'

trans

750

O₃H⁺

protonated ozone

¹A^'

C_s

751

O₃H⁺

protonated ozone

752

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

753

C₂H₂O

Oxirene

¹A₁

C_2v

754

CH₂CO

Ketene

¹A₁

C_2v

755

CH₂CS

Thioketene

756

Be(OH)₂

Beryllium hydroxide

757

Be(OH)₂

Beryllium hydroxide

758

Be(OH)₂

Beryllium hydroxide

759

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

760

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

761

NH₂NO

Nitrosamide

¹A

C₁

762

H₂COO

Dioxymethyl radical

²A^'

C_s

763

H₂COO⁺

dioxymethyl cation

²A^'

C_s

764

HCOOH

Formic acid

¹A^'

C_s

765

HCOOH

Formic acid

766

H₂O₃

Hydrogen trioxide

¹A

C₂

767

HSSSH

trisulfane

¹A^'

C_s

768

NaOCH₃

Sodium methoxide

¹A₁

C_3v

769

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

770

BH₃CO

Borane carbonyl

¹A₁

C_3v

771

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

772

CH₂COH⁺

ketene, protonated

773

CH₂NOH

formaldoxime

¹A^'

C_s

774

CH₃NO

nitrosomethane

¹A^'

C_s

775

CHONH₂

formamide

¹A^'

Planar

776

CHONH₂

formamide

¹A

Non-Planar

777

CNOH₃

1,2-oxaziridine

¹A

C₁

778

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

779

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

780

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

781

CHSNH₂

thioformamide

782

NHCHSH

Methanimidothioic acid

783

C₂H₄O

Ethylene oxide

¹A₁

C_2v

784

C₂H₄O⁺

ethylene oxide cation

785

CH₃CHO

Acetaldehyde

¹A^'

C_s

786

CH₃CHO⁺

acetaldehyde cation

787

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

788

C₂H₄S

Thiirane

¹A₁

C_2v

789

CH₂CHSH

Ethenethiol

790

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

791

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

792

NH₂CHOH⁺

Formamide, O-protonated

793

CH₂(OH)₂

methanediol

¹A

C₂

794

CH₃SSH

Hydrogen methyl disulfide

795

HSCH₂SH

Methanedithiol

796

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

797

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

798

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

799

NH₂CH₂OH

aminomethanol

800

CH₃CH₂OH

Ethanol

¹A^'

C_s

801

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

802

CH₃CH₂SH

ethanethiol

¹A^'

C_s

803

CH₃CH₂SH

ethanethiol

¹A

C₁

804

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

805

CH₃SCH₃⁺

dimethyl sulfide cation

806

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

807

CuF₂

Copper difluoride

²Π_g

D_∞h

808

CuF₂

Copper difluoride

809

CNF

iso cyanogen fluoride

¹Σ

C_∞v

810

BrCN

Cyanogen bromide

¹Σ

C_∞v

811

ICN

Cyanogen iodide

¹Σ

C_∞v

812

FBO

Boron monofluoride monoxide

813

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

814

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

815

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

816

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

817

BeBr₂

Beryllium bromide

818

CaBr₂

Calcium dibromide

819

FCO

Carbonyl fluoride

²A^'

C_s

820

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

821

ClCO

carbonyl monochloride

²A^'

C_s

822

BF₂

Boron difluoride radical

²A₁

C_2v

823

FNO

Nitrosyl fluoride

¹A^'

C_s

824

ClNO

Nitrosyl chloride

¹A^'

C_s

825

FNS

Thionitrosyl fluoride

¹A^'

C_s

826

FSN

Thiazyl fluoride

¹A^'

C_s

827

OPCl

Phosphorus oxychloride

828

INO

Nitrosyl iodide

¹A^'

C_s

829

CF₂

Difluoromethylene

¹A₁

D_∞h

830

CFCl

chlorofluoromethylene

¹A^'

C_s

831

SiF₂

Silicon difluoride

¹A₁

C_2v

832

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

833

GeF₂

Germanium difluoride

¹A₁

C_2v

834

GeCl₂

Germanium dichloride

¹A₁

C_2v

835

CBr₂

dibromomethylene

¹A₁

C_2v

836

CBr₂

dibromomethylene

³B₁

C_2v

837

FOO⁺

Fluorine dioxide cation

838

OClO

Chlorine dioxide

²B₁

D_∞h

839

OClO^-

Chlorine dioxide anion

¹A^'

C_s

840

ClSO

Sulfur chloride oxide

²A^"

C_s

841

BrOO

Bromine dioxide

842

OBrO

Bromine dioxide radical

²B₁

C_2v

843

PF₂

Phosphorus difluoride

844

PF₂⁺

Phosphorus difluoride cation

845

FClO

chlorosyl fluoride

¹A^'

C_s

846

ClOF

Chlorine hypofluorite

¹A^'

C_s

847

SF₂

sulfur difluoride

¹A₁

C_2v

848

SF₂^-

sulfur difluoride anion

²A^'

C_s

849

SF₂^-

sulfur difluoride anion

²Π

D_∞h

850

SCl₂

Sulfur dichloride

¹A₁

C_2v

851

SeF₂

Selenium difluoride

852

SeCl₂

Selenium Dichloride

853

SBr₂

Sulfur dibromide

854

SeBr₂

Selenium dibromide

855

F₃^-

trifluoride anion

¹Σ_g

D_∞h

856

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

857

Br₃^-

tribromide anion

858

I₃^-

triiodide

859

SFCl

Sulfur chloride fluoride

860

HCCF

Fluoroacetylene

¹Σ

C_∞v

861

HCCCl

Chloroacetylene

¹Σ

C_∞v

862

HCCBr

bromoacetylene

¹Σ

C_∞v

863

HFCO⁺

formyl fluoride cation

²A^'

C_s

864

CHCl₂

dichloromethyl radical

²B₁

C_2v

865

CHCl₂

dichloromethyl radical

²A^'

C_s

866

CHF₂

difluoromethyl radical

²A

C_s

867

CHF₂⁺

difluoromethyl cation

868

CHFCl

Chlorofluoromethyl radical

869

CHFCl⁺

Chlorofluoromethyl cation

870

CHCl₂⁺

dichloromethyl cation

871

CHBr₂

dibromomethyl radical

872

NHF₂

difluoramine

873

NHCl₂

dichloroamine

874

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

875

SiH₂F₂

difluorosilane

876

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

877

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

878

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

879

CH₂FI

fluoroiodomethane

880

CH₂Br₂

dibromomethane

¹A₁

C_2v

881

CH₂ClI

chloroiodomethane

882

CH₂BrI

bromoiodomethane

883

CH₂I₂

Diiodomethane

884

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

885

CH₃MgBr

Methyl Magnesium Bromide

886

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

887

C₂H₃I

Vinyl iodide

888

CH₂FOH

fluoromethanol

889

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

890

CHClCH₃

1-chloroethyl radical

²A

C₁

891

C₂H₅Br

Ethyl bromide

¹A^'

C_s

892

C₂H₅I

Ethyl iodide

893

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

894

XeF₂

Xenon difluoride

895

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

896

C₄

Carbon tetramer

³Σ_g

D_∞h

897

C₄

Carbon tetramer

898

C₄H₂

Diacetylene

¹Σ_g

D_∞h

899

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

900

C₄H₄

cyclobutadiene

¹A_g

D_2h

901

C₄H₄

Tetrahedrane

902

C₄H₆

1-Methylcyclopropene

¹A

C₁

903

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

904

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

905

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

906

C₄H₈

methylcyclopropane

¹A^'

C_s

907

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

908

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

909

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

910

Li₃N

trilithium nitride

¹A^'

D_3h

911

Li₃N

trilithium nitride

¹A₁

C_3v

912

C₂N₂

Cyanogen

¹Σ_g

D_∞h

913

As₄

Arsenic tetramer

¹A₁

T_d

914

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

915

H₂CNCN

cyanamide, methylene

916

HNCCNH

Ethenediimine

917

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

918

CH₃N₃

methyl azide

¹A^'

C_s

919

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

920

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

921

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

922

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

923

C₂H₅CN

ethyl cyanide

¹A^'

C_s

924

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

925

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

926

H₂NCHCHNH₂

diaminoethylene

927

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

928

CH₆N₃⁺

guanidinium

¹A₁

D₃

929

CH₇N₃

triaminomethane

930

C₄H₈

cyclobutane

¹A₁

D_2d

931

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

932

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

933

N(SiH₃)₃

trisilylamine

934

(CH₃)₃NH⁺

protonated trimethyl amine

935

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

936

K₂O₂

dipotassium dioxide

937

C₃O

Tricarbon monoxide

¹Σ

C_∞v

938

ONNO

NO dimer

¹A_g

trans C2H

939

ONNO

NO dimer

¹A₁

cis C2V

940

S₂N₂

Disulfur dinitride

¹A_G

D_2h

941

CS₃^--

Carbonotrithioate

942

NO₃^-

nitrate anion

¹A₁^'

D_3h

943

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

944

SO₃

Sulfur trioxide

¹A₁^'

D_3h

945

SO₃^--

Sulfate dianion

946

SeO₃

selenium trioxide

¹A₁^'

D_3h

947

S₄

Sulfur tetramer

948

S₄

Sulfur tetramer

949

S₄

Sulfur tetramer

950

TeO₃

Tellurium trioxide

951

HNO₃

Nitric acid

¹A^'

C_s

952

NH₂NO₂

nitramide

¹A^'

C_s

953

C₃H₂O

Propadienal

954

C₃H₂O

Propadienal

955

C₂H₂O₂

Ethanedial

¹A_g

C_2h

956

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

957

H₂SO₃

Sulfurous acid

¹A^'

C_s

958

C₂H₃NO

Nitrosoethylene

959

CH₃NCO

methylisocyante

960

HOCH₂CN

cyanomethanol

961

CH₃NO₂

Methane, nitro-

¹A^'

C_s

962

NH₂COOH

Carbamic acid

¹A^'

C_s

963

NH₂COOH

Carbamic acid

¹A

C₁

964

H₃AlO₃

Aluminum hydroxide

965

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

966

CH₂CHCHO

Acrolein

¹A^'

C_s

967

CH₂CHCHO

Acrolein

968

NH₂CONH₂

Urea

¹A

C₂

969

NH₂CONH₂

Urea

¹A^'

C_s

970

NH₂CONH₂

Urea

¹A₁

C_2v

971

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

972

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

973

CH₃COCH₂

Acetonyl radical

²A^"

C_s

974

CH₂C(OH)NH₂

1-amino vinyl alchohol

975

CH₃C(OH)=NH

Ethaninidic acid

976

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

977

HCONHCH₃

N-methylformamide

¹A^'

CS cis

978

HCONHCH₃

N-methylformamide

¹A^'

CS trans

979

CH₃CSNH₂

Ethanethioamide

980

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

981

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

982

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

983

C₃H₅OH

Cyclopropanol

¹A

C₁

984

C₃H₆O

2-Propen-1-ol

¹A

C₁

985

C₃H₆O

Acetone enol

¹A^'

C_s

986

C₃H₆O

Oxetane

¹A₁

C_2v

987

C₃H₆O

Oxetane

¹A^'

C_s

988

CH₃CH₂CHO

Propanal

¹A^'

C_s

989

CH₃COCH₃

Acetone

¹A₁

C_2v

990

CH₃COCH₃^-

acetone anion

²A^'

C_s

991

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

992

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

993

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

994

C₃H₇OH

1-Propanol

995

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

996

Li₂F₂

Lithium fluoride dimer

997

FNO₂

Nitryl fluoride

¹A₁

C_2v

998

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

999

ClONO

chlorine nitrite

¹A^'

CS cis

1000

CF₂O

Carbonic difluoride

¹A₁

C_2v

1001

CF₂O⁺

Carbonic difluoride cation

1002

Cl₂CS

Thiophosgene

¹A₁

C_2v

1003

BF₃

Borane, trifluoro-

¹A^'

D_3h

1004

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1005

BF₃⁺

boron trifluoride cation

1006

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1007

BClF₂

Chlorodifluoroborane

1008

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1009

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1010

BCl₃⁺

Boron Trichloride cation

1011

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1012

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1013

BBr₃

Boron tribromide

¹A₁^'

D_3h

1014

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1015

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1016

CF₂Cl

difluorochloromethyl radical

1017

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1018

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1019

CFCl₂

dichlorofluoromethyl radical

1020

CBr₃

tribromomethyl radical

1021

ClO₂F

Chloryl fluoride

¹A^'

C_s

1022

F₂SO

Thionyl Fluoride

¹A^'

C_s

1023

ClOOCl

Dichlorine dioxide

¹A

C₂

1024

SSCl₂

Thiothionyl chloride

1025

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1026

NCl₃

nitrogen trichloride

¹A₁

C_3v

1027

SbF₃

Antimony Trifluoride

1028

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1029

SbCl₃

Antimony Trichloride

1030

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1031

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1032

NI₃

Nitrogen triiodide

1033

PI₃

Phosphorus triiodide

1034

SF₃

Sulfur trifluoride

²A^'

C_s

1035

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1036

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1037

IF₃

iodone trifluoride

1038

HClO₃

Chloric Acid

¹A^'

C_s

1039

HClO₃

Chloric Acid

¹A

C₁

1040

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1041

SiHF₃

trifluorosilane

1042

CDCl₃

trichloromethane-d

¹A₁

C_3v

1043

CHCl₃

Chloroform

¹A₁

C_3v

1044

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1045

CHFClBr

fluorochlorobromomethane

¹A

C₁

1046

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1047

CHF₂I

difluoroiodomethane

1048

CHBr₂F

dibromofluoromethane

1049

CHFClI

fluorochloroiodomethane

1050

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1051

AsF₃H⁺

Arsenic trifluoride, protonated

1052

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1053

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1054

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1055

CHBrCHBr

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

1056

CHBrCHBr

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

1057

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1058

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1059

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1060

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1061

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1062

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1063

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1064

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1065

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1066

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1067

CH₂CHCH₂F

Allyl Fluoride

1068

CH₂CHCH₂F

Allyl Fluoride

1069

CH₃CHCHF

trans-1-Fluoro-1-propene

1070

CH₂FCH₂OH

2-fluoroethanol

1071

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1072

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1073

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1074

CH₂FCH₂CH₃

1-Fluoropropane

1075

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1076

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1077

B₅H₉

pentaborane9

1078

C₅H₄

pentatetraene

1079

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1080

C₅H₆

Propellane

¹A₁

D_3h

1081

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1082

C₅H₈

Bicyclo[1.1.1]pentane

1083

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1084

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1085

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1086

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1087

C₄H₄N

pyrrolide radical

²A₂

C_2v

1088

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1089

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1090

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1091

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1092

C₄H₅N

Pyrrole

¹A₁

C_2v

1093

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1094

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1095

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1096

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1097

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1098

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1099

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1100

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1101

B₂O₃

diboron trioxide

1102

B₂O₃

diboron trioxide

1103

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1104

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1105

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1106

HOONO₂

peroxy nitric acid

¹A

C₁

1107

HSO₄^-

bisulfate anion

¹A^'

C_s

1108

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1109

CHOOCHO

diformyl ether

1110

H₂SeO₄

Selenic acid

¹A

C₂

1111

C₃H₃NO

Isoxazole

¹A^'

C_s

1112

C₃H₃NO

Oxazole

¹A^'

C_s

1113

C₃H₃NS

Thiazole

1114

C₄H₄O

Furan

¹A₁

C₂

1115

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1116

C₄H₄Se

selenophene

1117

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1118

HOCHCCHOH

allenediol

¹A

C₂

1119

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1120

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1121

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1122

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1123

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1124

CH₂CHSCHCH₂

Divinyl sulfide

1125

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1126

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1127

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1128

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1129

C₄H₁₀O

1-Butanol

¹A^'

C_s

1130

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1131

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1132

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1133

C₄H₉SH

1-Butanethiol

1134

BrONO₂

Bromine nitrate

¹A^'

C_s

1135

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1136

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1137

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1138

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1139

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1140

CCl₄

Carbon tetrachloride

¹A₁

T_d

1141

CBrCl₂F

bromodichlorofluoromethane

1142

CBr₂ClF

dibromochlorofluoromethane

1143

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1144

CCl₃I

trichloroiodomethane

1145

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1146

CFClBrI

fluorochlorobromoiodomethane

1147

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1148

CF₂I₂

difluorodiiodomethane

1149

CBr₄

Carbon tetrabromide

¹A₁

T_d

1150

CCl₂I₂

dichlorodiiodomethane

1151

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1152

GeBr₄

Germanium tetrabromide

1153

CI₄

tetraiodomethane

1154

SiI₄

silicon tetraiodide

1155

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1156

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1157

SeF₄

Selenium tetrafluoride

1158

SCl₄

Sulfur tetrachloride

1159

HClO₄

perchloric acid

¹A

C_s

1160

CF₃OH

trifluoromethanol

¹A^'

C_s

1161

CH₂ClCCCl

1,3-dichloropropyne

1162

CHCl₂CCH

3,3-dichloropropyne

1163

CHCl₂CHO

dichloroacetaldehyde

1164

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1165

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1166

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1167

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1168

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1169

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1170

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1171

CH₂FCH₂CH₂F

1,3-difluoropropane

1172

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1173

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1174

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1175

XeF₄

Xenon tetrafluoride

1176

C₂H₂N₂O

Furazan

1177

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1178

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1179

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1180

C₆H₅^-

phenyl anion

¹A₁

C_2v

1181

C₆H₆

Prismane

1182

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1183

C₆H₆

Benzene

¹A_1g

D_6h

1184

C₆H₆

Benzvalene

¹A₁

C_2v

1185

C₆H₆

Dewar Benzene

1186

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1187

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1188

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1189

C₆H₈

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

¹A^'

C_2h

1190

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1191

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1192

C₆H₁₂

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

¹A^'

C_s

1193

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1194

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1195

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1196

C₆H₁₂

hex-1-ene

¹A^'

C_s

1197

N₃P₃

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

1198

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1199

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1200

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1201

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1202

C₃H₂O₃

vinylene carbonate

1203

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1204

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1205

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1206

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1207

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1208

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1209

C₅H₆O

2H-Pyran

1210

C₅H₆O

2-methylfuran

¹A^'

C_s

1211

C₅H₆O

3-Methylfuran

¹A^'

C_s

1212

C₅H₆O

Pentadienal

1213

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1214

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1215

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1216

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1217

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1218

C₃H₇ONO

Propyl nitrite

¹A

C₁

1219

C₅H₈O

Cyclopentanone

¹A

C₂

1220

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1221

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1222

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1223

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1224

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1225

C₄F₂

difluorobutadiyne

1226

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1227

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1228

C₂ClF₃

Ethene, chlorotrifluoro-

1229

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1230

CFClCClF

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

¹A_G

C_2h

1231

CFClCFCl

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

¹A₁

C_2v

1232

C₂Br₄

tetrabromoethene

1233

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1234

SiF₅^-

silicon pentafluoride anion

1235

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1236

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1237

SF₅

Sulfur pentafluoride

²A₁

C_4v

1238

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1239

IF₅

pentafluoroiodine

1240

CHFClCHClF

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

¹A_G

C_i

1241

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1242

CHFClCHFCl

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

¹A

C₂

1243

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1244

CHCl₂CHCl₂

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

1245

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1246

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1247

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1248

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1249

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1250

C₄H₈O₂

Butanoic acid

¹A

C₁

1251

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1252

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1253

C₇H₁₄

cycloheptane

¹A

C₂

1254

CH(CN)₃

tricyanomethane

1255

HN=C=C(CN)₂

Dicyanoketenimine

1256

C₆H₁₅N

triethylamine

¹A

C₃

1257

C₅H₄O₂

furfural

¹A^'

OCCO cis

1258

C₅H₄O₂

furfural

¹A^'

OCCO trans

1259

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1260

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1261

C₅H₈O₂

Acetylacetone

¹A

C₂

1262

C₇H₁₀

Norbornene

1263

C₆H₁₂O

Oxepane

1264

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1265

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1266

F₂CCCF₂

tetrafluoroallene

1267

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1268

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1269

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1270

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1271

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1272

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1273

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1274

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1275

C₈H₆

Calicene

¹A₁

C_2v

1276

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1277

C₈H₆

Pentalene

¹A_g

C_2h

1278

C₈H₈

cubane

¹A_1G

O_h

1279

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1280

C₈H₁₆

cyclooctane

¹A₁

D_4d

1281

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1282

S₄N₄

Tetrasulfur tetranitride

1283

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1284

C₅H₉NO₂

Proline

¹A

C₁

1285

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1286

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1287

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1288

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1289

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1290

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1291

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1292

C₆H₄Cl₂

1,4-dichlorobenzene

1293

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1294

C₉H₈

Indene

¹A^'

C_s

1295

C₉H₈

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

¹A₁

D_2d

1296

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1297

C₉H₂₀

Nonane

¹A₁

C_2v

1298

C(CN)₄

tetracyanomethane

¹A₁

T_d

1299

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1300

CH₃COC₆H₅

acetophenone

¹A

C₁

1301

C₃Cl₃N₃

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

¹A₁^'

D_3h

1302

C₃F₆

hexafluoropropene

1303

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1304

C₈H₁₈O

1-Octanol

1305

C₁₀H₈

Azulene

¹A₁

C_2v

1306

C₁₀H₈

naphthalene

¹A_g

D_2h

1307

C₁₀H₁₀

bullvalene

1308

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1309

C₁₀H₂₂

Decane

¹A_G

C_2h

1310

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1311

C₄F₆

perfluorobutadiene

¹A

C₂

1312

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1313

C₁₂H₈

biphenylene

¹A_g

D_2h

1314

C₁₂H₁₀

Heptalene

¹A

C₂

1315

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1316

S₂F₁₀

disulphur decafluoride

1317

C₁₃H₁₀

Fluorene

1318

C₁₄H₁₄

Bibenzyl

¹A

C₂

1319

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1320

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1321

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1322

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1323

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1324

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom 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	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
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	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	CH^-	methylidyne anion	ch-
52	CH⁺	Methylidyne cation	ch+
53	SiH₂^-	silicon dihydride anion	sih2-
54	SiH₂⁺	silicon dihydride cation	sih2+
55	SiH₃^-	Silyl anion	sih3-
56	CH₄⁺	Methane cation	ch4+
57	SiH₄⁺	Silane cation	sih4+
58	N^-	Nitrogen atom anion	n-
59	P^-	Phosphorus atom anion	p-
60	P⁺	Phosphorus atom cation	p+
61	NH	Imidogen	nh
62	NH^-	Imidogen anion	nh-
63	NH⁺	imidogen cation	nh+
64	PH^-	phosphorus monohydride anion	ph-
65	PH⁺	phosphorus monohydride cation	ph+
66	ND₂	Amidogen-d2	nd2
67	NH₂^-	amino anion	nh2-
68	PH₂	Phosphino radical	ph2
69	PH₂^-	Phosphino anion	ph2-
70	PH₂⁺	Phosphino cation	ph2+
71	AsH₂	Arsenic dihydride	ash2
72	ND₃	Ammonia-d3	nd3
73	O^-	Oxygen atom anion	o-
74	Cr	Chromium atom	cr
75	DO	Hydroxyl-d	od
76	DS	Mercapto-d	ds
77	D₂O	Deuterium oxide	d2o
78	D₂S	Hydrogen sulfide-d2	d2s
79	Mn	Manganese atom	mn
80	I	Iodine atom	iodine
81	DF	Hydrofluoric acid-d	df
82	DCl	Hydrochloric acid-d	dcl
83	HI	Hydrogen iodide	hi
84	HI⁺	Hydrogen iodide cation	hi+
85	H₂F⁺	dihydrogen fluoride cation	h2f+
86	H₂I⁺	Iodonium	h2i+
87	Ne^-	Neon atom anion	ne-
88	Ar^-	Argon atom anion	ar-
89	Ar⁺	Argon atom cation	ar+
90	Fe	Iron atom	fe
91	NeH⁺	neon hydrogen cation	neh+
92	Co	Cobalt atom	cobalt
93	Ni	Nickel atom	ni
94	Li₂^-	lithium diatomic anion	li2-
95	NaLi^-	lithium sodium anion	lina-
96	NaLi⁺	lithium sodium cation	lina+
97	LiK	Lithium Potassium	lik
98	NaK	Sodium Potassium	nak
99	Cu₂	Copper diatomic	cu2
100	Be₂^-	Beryllium diatomic anion	be2-
101	Be₂⁺	Beryllium diatomic cation	be2+
102	Mg₂^-	magnesium diatomic anion	mg2-
103	Mg₂⁺	magnesium diatomic cation	mg2+
104	B₂^-	Boron diatomic anion	b2-
105	Al₂	Aluminum diatomic	al2
106	Al₂^-	aluminum diatomic anion	al2-
107	Al₂⁺	aluminum diatomic cation	al2+
108	BC^-	boron monocarbide anion	bc-
109	BC⁺	boron monocarbide cation	bc+
110	C₂^-	carbon diatomic anion	c2-
111	SiC^-	silicon monocarbide anion	sic-
112	SiC⁺	silicon monocarbide cation	sic+
113	Si₂	Silicon diatomic	si2
114	Si₂^-	silcon diatomic anion	si2-
115	Si₂⁺	silcon diatomic cation	si2+
116	Ge₂	Germanium diatomic	ge2
117	C₂H⁺	Ethynyl cation	c2h+
118	ZnCH₂	Zinc methylene	znch2
119	CCH₂	vinylidene	vinylidene
120	CuCH₃	monomethyl copper	cuch3
121	ZnCH₃	Zinc monomethyl	znch3
122	CH₃CH	methylmethylene	ch3ch
123	CH₂SiH₂	silaethylene	ch2sih2
124	C₂H₅⁺	Ethyl cation	c2h5+
125	CH₃SiH₃	methyl silane	ch3sih3
126	GeH₃CH₃	methyl germane	geh3ch3
127	LiN⁺	Lithium Nitride cation	lin+
128	BeN^-	Beryllium mononitride anion	ben-
129	BN^-	boron nitride anion	bn-
130	AlN^-	aluminum mononitride anion	aln-
131	AlN⁺	aluminum mononitride cation	aln+
132	BN⁺	boron nitride cation	bn+
133	AlN	Aluminum nitride	aln
134	CN⁺	Cyano cation	cn+
135	CP	Carbon monophosphide	cp
136	CP^-	carbon monophosphide anion	cp-
137	CP⁺	carbon monophosphide cation	cp+
138	SiN	Silicon nitride	sin
139	SiN^-	silicon mononitride anion	sin-
140	SiN⁺	silicon mononitride cation	sin+
141	SiP^-	Silicon monophosphide anion	sip-
142	SiP⁺	Silicon monophosphide cation	sip+
143	TiN	Titanium mononitride	tin
144	PN^-	phosphorus nitride anion	pn-
145	PN⁺	phosphorus nitride cation	pn+
146	P₂^-	phosphorus diatomic anion	p2-
147	P₂⁺	phosphorus diatomic cation	p2+
148	SbN	Antimony nitride	sbn
149	As₂	Arsenic diatomic	as2
150	HNB	hydrogen nitrogen boron	hnb
151	HNC	hydrogen isocyanide	hnc
152	HCN^-	Hydrogen cyanide anion	hcn-
153	HCP	Phosphaethyne	hcp
154	NNH	Dinitrogen monohydride	nnh
155	HPO	Hydrogen phosphorus oxide	hpo
156	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
157	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
158	H₂CN⁺	hydrocyanonium cation	h2cn+
159	HCNH⁺	N-protonated HCN	hcnh+
160	P₂H₄	Diphosphine	p2h4
161	CH₃PH₂	Methyl phosphine	ch3ph2
162	CH₃NH₃⁺	protonated methylamine	ch3nh3+
163	LiO^-	lithium oxide anion	lio-
164	LiO⁺	lithium oxide cation	lio+
165	NaO^-	sodium oxide anion	nao-
166	NaO⁺	sodium oxide cation	nao+
167	CuO	Copper Monoxide	cuo
168	BeO^-	Beryllium monoxide anion	beo-
169	BeS	beryllium sulfide	bes
170	MgO	magnesium oxide	mgo
171	MgO^-	magnesium oxide anion	mgo-
172	MgO⁺	magnesium oxide cation	mgo+
173	MgS	magnesium sulfide	mgs
174	MgS^-	magnesium sulfide anion	mgs-
175	MgS⁺	magnesium sulfide cation	mgs+
176	ZnO	zinc monoxide	zno
177	ZnS	Zinc sulfide	zns
178	BeS^-	Beryllium monosulfide anion	bes-
179	BeS⁺	Beryllium monosulfide cation	bes+
180	BO^-	boron monoxide anion	bo-
181	AlO	Aluminum monoxide	alo
182	AlO^-	Aluminum monoxide anion	alo-
183	AlO⁺	aluminum monoxide cation	alo+
184	BS	boron sulfide	bs
185	BS^-	boron monosulfide anion	bs-
186	BS⁺	boron monosulfide cation	bs+
187	AlS	Aluminum sulfide	als
188	AlS^-	aluminum monosulfide anion	als-
189	AlS⁺	aluminum monosulfide cation	als+
190	BO⁺	boron monoxide cation	bo+
191	CS	carbon monosulfide	cs
192	CS^-	carbon monosulfide anion	cs-
193	CS⁺	carbon monosulfide cation	cs+
194	SiO^-	silicon monoxide anion	sio-
195	SiO⁺	silicon monoxide cation	sio+
196	SiS^-	silicon monosulfide anion	sis-
197	SiS⁺	silicon monosulfide cation	sis+
198	CSe^-	Carbon monoselenide anion	cse-
199	CSe⁺	Carbon monoselenide cation	cse+
200	NS⁺	nitrogen sulfide cation	ns+
201	PO^-	phosphorus monoxide anion	po-
202	PO⁺	phosphorus monoxide cation	po+
203	PS^-	phosphorus monosulfide anion	ps-
204	PS⁺	phosphorus monosulfide cation	ps+
205	AsO	Arsenic monoxide	aso
206	SO^-	sulfur monoxide anion	so-
207	S₂^-	sulfur diatomic anion	s2-
208	S₂⁺	sulfur diatomic cation	s2+
209	SeO^-	selenium monoxide anion	seo-
210	SeO⁺	selenium monoxide cation	seo+
211	SeS	Selenium monosulfide	ses
212	SeS^-	selenium monosulfide anion	ses-
213	SeS⁺	selenium monosulfide cation	ses+
214	Se₂^-	selenium diatomic anion	se2-
215	Se₂⁺	selenium diatomic cation	se2+
216	NaOH	sodium hydroxide	naoh
217	MgOH	magnesium hydroxide	mgoh
218	CaOH	Calcium monohydroxide	caoh
219	HCS	Thioformyl radical	hcs
220	HCS^-	Thioformyl anion	hcs-
221	HCS⁺	Thioformyl cation	hcs+
222	HNO^-	Nitrosyl hydride anion	hno-
223	HNS	Sulfur imide	hns
224	HNS^-	Sulfur imide anion	hns-
225	HO₂^-	Hydroperoxy anion	ho2-
226	CH₃O	Methoxy radical	ch3o
227	CH₃S	thiomethoxy	ch3s
228	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
229	CH₃SeH	Methane selenol	ch3seh
230	H₂ONH₃	Water Ammonia Dimer	h2onh3
231	LiCl^-	lithium chloride anion	licl-
232	LiCl⁺	lithium chloride cation	licl+
233	NaF^-	sodium fluoride anion	naf-
234	KF	Potassium Fluoride	kf
235	NaCl^-	sodium chloride anion	nacl-
236	NaCl⁺	sodium chloride cation	nacl+
237	KCl	Potassium Chloride	kcl
238	CuF	Copper monofluoride	cuf
239	LiBr^-	lithium bromide anion	libr-
240	LiBr⁺	lithium bromide cation	libr+
241	CuCl	Copper monochloride	cucl
242	NaBr	Sodium Bromide	nabr
243	NaBr^-	sodium bromide anion	nabr-
244	NaBr⁺	sodium bromide cation	nabr+
245	KBr	Potassium Bromide	kbr
246	KI	Potassium Iodide	ki
247	LiF^-	lithium fluoride anion	lif-
248	BeF	Beryllium monofluoride	bef
249	BeF⁺	Beryllium monofluoride cation	bef+
250	BeCl	beryllium monochloride	becl
251	MgF	Magnesium monofluoride	mgf
252	MgF^-	magnesium fluoride anion	mgf-
253	CaF	Calcium monofluoride	caf
254	MgCl	magnesium monochloride	mgcl
255	MgCl^-	magnesium monochloride anion	mgcl-
256	MgCl⁺	magnesium monochloride cation	mgcl+
257	CaCl	calcium monochloride	cacl
258	ZnF^-	Zinc monofluoride anion	znf-
259	ZnF⁺	Zinc monofluoride cation	znf+
260	ZnCl	Zinc monochloride	zncl
261	BeCl^-	beryllium monochloride anion	becl-
262	BeCl⁺	beryllium monochloride cation	becl+
263	BF^-	Boron monofluoride anion	bf-
264	BF⁺	Boron monofluoride cation	bf+
265	AlF^-	Aluminum monofluoride anion	alf-
266	AlF⁺	Aluminum monofluoride cation	alf+
267	BCl	boron monochloride	bcl
268	BCl^-	boron monochloride anion	bcl-
269	BCl⁺	boron monochloride cation	bcl+
270	AlCl^-	aluminum monochloride anion	alcl-
271	AlCl⁺	aluminum monochloride cation	alcl+
272	CF^-	carbon monofluoride anion	cf-
273	CF⁺	carbon monofluoride cation	cf+
274	CCl	carbon monochloride	ccl
275	CCl^-	carbon monochloride anion	ccl-
276	CCl⁺	carbon monochloride cation	ccl+
277	SiCl^-	silicon monochloride anion	sicl-
278	SiCl⁺	silicon monochloride cation	sicl+
279	NF	nitrogen fluoride	nf
280	NF^-	nitrogen monofluorine anion	nf-
281	NF⁺	nitrogen monofluoirde cation	nf+
282	NCl^-	nitrogen monochloride anion	ncl-
283	NCl⁺	nitrogen monochloride cation	ncl+
284	PF	phosphorus monofluoride	pf
285	PF^-	phosphorus monofluoride anion	pf-
286	PF⁺	phosphorus monofluoride cation	pf+
287	PCl	phosphorus chloride	pcl
288	PCl^-	phosphorus monochloride anion	pcl-
289	PCl⁺	phosphorus monochloride cation	pcl+
290	SbF	Antimony monofluoride	sbf
291	SbCl	Antimony monochloride	sbcl
292	FO^-	flourine oxide anion	fo-
293	FO⁺	fluorine monoxide cation	fo+
294	ClO^-	chlorine monoxide anion	clo-
295	SF^-	sulfur monofluoride anion	sf-
296	SCl^-	sulfur monochloride anion	scl-
297	ClF^-	clorine monofluoride anion	clf-
298	BrF^-	bromine fluoride anion	brf-
299	BrF⁺	bromine fluoride cation	brf+
300	BrCl^-	bromine chloride anion	brcl-
301	BrCl⁺	bromine chloride cation	brcl+
302	IF	Iodine monofluoride	if
303	ICl	Iodine monochloride	icl
304	IBr	Iodine monobromide	ibr
305	I₂	Iodine diatomic	i2
306	DOCl	Hypochlorous acid-d	docl
307	FHF	Hydrogen difluoride	fhf
308	FHF^-	Hydrogen difluoride anion	fhf-
309	NH₂F	monofluoroamine	nh2f
310	H₂F₂	Hydrogen fluoride dimer	h2f2
311	CH₃I	methyl iodide	ch3i
312	Ne₂	Neon diatomic	ne2
313	C₃⁺	carbon trimer cation	c3+
314	C₃H₃	Propargyl radical	propargyl
315	C₃H₃^-	Propargyl anion	c3h3-
316	C₃H₃⁺	cyclopropenyl cation	cpr+
317	C₃H₃⁺	Propargyl cation	c3h3+
318	C₃H₅⁺	Allyl cation	allyl+
319	Zn(CH₃)₂	dimethyl zinc	dmz
320	SiH₂(CH₃)₂	dimethylsilane	dms
321	CuCN	Copper cyanide	cucn
322	N₃^-	azide anion	n3-
323	HCNN	diazomethyl radical	hcnn
324	CH₂N₂	diazirine	ch2n2
325	CH₂NN	diazomethane	ch2nn
326	CH₃CN⁺	Acetonitrile cation	ch3cn+
327	CH₃NC	methyl isocyanide	ch3nc
328	NHCHNH₂	aminomethanimine	cn2h4
329	C₂H₅N	Aziridine	c2h5n
330	CH₂CHNH₂	aminoethene	aminoethene
331	CH₂NCH₃	N-methylmethanimine	nmm
332	NH₂BHNH₂	diaminoborane	nh2bhnh2
333	CH₃NHCH₃	Dimethylamine	ch3nhch3
334	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
335	CNO^-	fulminate	cno-
336	NCO^-	cyanate	nco-
337	SCN	thiocyanato radical	scn
338	SCN^-	thiocyanide anion	scn-
339	BO₂	Boron dioxide	bo2
340	BO₂^-	Boron dioxide anion	bo2-
341	BO₂⁺	Boron dioxide cation	bo2+
342	N₂O⁺	Nitrous oxide cation	n2o+
343	CO₂^-	Carbon dioxide anion	co2-
344	OCS⁺	Carbonyl sulfide cation	cos+
345	SiO₂	silicon dioxide	sio2
346	CS₂⁺	Carbon disulfide cation	cs2+
347	NO₂^-	Nitrogen dioxide anion	no2-
348	PO₂	Phosphorus dioxide	po2
349	PO₂^-	Phosphorus dioxide anion	po2-
350	PO₂⁺	Phosphorus dioxide cation	po2+
351	O₃^-	Ozone anion	o3-
352	O₃⁺	Ozone cation	o3+
353	SO₂^-	Sulfur dioxide anion	so2-
354	SO₂⁺	Sulfur dioxide cation	so2+
355	S₃^-	Sulfur trimer anion	s3-
356	CS₂H⁺	Carbon disulfide, protonated	cs2h+
357	HNCO	Isocyanic acid	hnco
358	HOCN	cyanic acid	hocn
359	HCO₂^-	formate anion	hco2-
360	HNNO	nitrosoazane	hnno
361	HOCO⁺	Hydrocarboxyl cation	hoco+
362	HNO₂	Nitrous acid	hno2
363	HNO₂⁺	nitrous acid cation	hno2+
364	CH₂CO⁺	Ketene cation	ch2co+
365	HCCOH	ethynol	hccoh
366	CH₂O₂	Dioxirane	diox
367	CH₂CHO	Vinyloxy radical	ch2cho
368	CH₃CO	Acetyl radical	ch3co
369	CH₃CO^-	Acetyl anion	ch3co-
370	CH₃CO⁺	acetyl cation	ch3co+
371	CH₂OOH	CH2OOH radical	ch2ooh
372	CH₃OO	methylperoxy radical	ch3oo
373	CH₃OO^-	methylperoxy anion	ch3oo-
374	CH₃OO⁺	methylperoxy cation	ch3oo+
375	CH₂CHOH	ethenol	ch2choh
376	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
377	CH₃OOH	Methyl peroxide	ch3ooh
378	H₂OH₂CO	water formaldehyde dimer	h2oh2co
379	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
380	CH₃CH₂O	Ethoxy radical	ethoxy
381	CH₃OCH₂	methoxymethyl radical	ch3och2
382	CH₃OHH₂O	methanol water dimer	ch3ohh2o
383	H₂OCH₃OH	water methanol dimer	h2och3oh
384	ZnF₂	Zinc difluoride	znf2
385	FCN	Cyanogen fluoride	fcn
386	ClCN	chlorocyanogen	clcn
387	MgCl₂	Magnesium dichloride	mgcl2
388	ZnCl₂	Zinc dichloride	zncl2
389	CaF₂	Calcium difluoride	caf2
390	BrNO	Nitrosyl bromide	brno
391	CF₂^-	Difluoromethylene anion	cf2-
392	CF₂⁺	Difluoromethylene cation	cf2+
393	CCl₂	dichloromethylene	ccl2
394	CCl₂^-	dichloromethylene anion	ccl2-
395	CCl₂⁺	dichloromethylene cation	ccl2+
396	SiCl₂	Dichlorosilylene	sicl2
397	FOO	Dioxygen monofluoride radical	foo
398	ClOO	chloroperoxy radical	cloo
399	ClOO⁺	chloroperoxy cation	cloo+
400	OClO⁺	Chlorine dioxide cation	oclo+
401	ClS₂	Sulfur chloride	cls2
402	NF₂	Difluoroamino radical	nf2
403	NF₂⁺	Difluoroamino cation	nf2+
404	F₂O	Difluorine monoxide	f2o
405	SF₂⁺	sulfur difluoride cation	sf2+
406	Cl₂O	Dichlorine monoxide	cl2o
407	BrOCl	Bromine hypochlorite	brocl
408	BrOBr	Bromine oxide	brobr
409	HCCF⁺	fluoroacetylene cation	hccf+
410	HFCO	formyl fluoride	hfco
411	COHCl	Formyl chloride	cohcl
412	COHBr	Formyl bromide	cohbr
413	BHF₂	Difluoroborane	bhf2
414	BHCl₂	Borane, dichloro-	bhcl2
415	HOClO	Chlorous acid	hoclo
416	CH₂FCl	fluorochloromethane	ch2fcl
417	CH₂CHF⁺	fluoroethene cation	ch2chf+
418	C₂H₃Cl	Ethene, chloro-	ch2chcl
419	C₂H₃Br	vinyl bromide	c2h3br
420	CH₃OCl	methyl hypochlorite	ch3ocl
421	C₂H₅F	fluoroethane	c2h5f
422	CH₃CH₂Cl	Ethyl chloride	c2h5cl
423	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
424	C₄⁺	Carbon tetramer cation	c4+
425	C₂H₃CCH	1-Buten-3-yne	c2h3cch
426	H₂CCCCH₂	Butatriene	h2cccch2
427	C₄H₆	Cyclobutene	c822355
428	C₄H₆	Methylenecyclopropane	c6142730
429	CH₂CCHCH₃	1,2-Butadiene	butad12
430	CH₃CCCH₃	2-Butyne	c503173
431	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
432	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
433	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
434	B(CH₃)₃	trimethylborane	bme3
435	Al(CH₃)₃	trimethyl aluminum	tma
436	C(CH₃)₃	Tert-butyl radical	tbutyl
437	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
438	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
439	CH₃CH(CH₃)CH₃	Isobutane	isobutane
440	SiH(CH₃)₃	trimethylsilane	trimsi
441	C₂N₂⁺	Cyanogen cation	c2n2+
442	P₄	Phosphorus tetramer	p4
443	HCCCN	Cyanoacetylene	hcccn
444	C₃H₃N	acrylonitrile	ch2chcn
445	CH₅N₃	Guanidine	guanidine
446	C₃H₇N	Cyclopropylamine	cpram
447	C₃H₇N	Azetidine	azet
448	C₂H₈N₂	Ethylenediamine	ethdiam
449	CH₃NHNHCH₃	dimethyl hydrazine	dmh
450	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
451	N(CH₃)₃	Trimethylamine	trimeam
452	As(CH₃)₃	trimethyl arsine	tmas
453	Li₂O₂	dilithium dioxide	li2o2
454	B₂O₂	Diboron dioxide	b2o2
455	CO₃^--	carbonate	co3--
456	NO₃	Nitrogen trioxide	no3
457	SO₃^-	Sulfur trioxide anion	so3-
458	SO₃⁺	Sulfur trioxide cation	so3+
459	HCO₃^-	bicarbonate anion	hco3-
460	HSO₃	Hydroxysulfonyl radical	hso3
461	C₂H₂CO	cyclopropenone	c2h2co
462	HCCCHO	2-propynal	hcccho
463	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
464	H₂CO₃	Carbonic acid	h2co3
465	H₂CS₃	thiocarbonic acid	h2cs3
466	CH₃COO^-	acetate anion	ch3coo-
467	CH₃ONO	Methyl nitrite	ch3ono
468	H₃BO₃	Boric acid	h3bo3
469	C₃H₄O	2-Propyn-1-ol	c107197
470	C₃H₄O	allenol	c9000071
471	C₃H₄O	Cyclopropanone	cpone
472	C₃H₄O	Methylketene	c6004440
473	NH₂CONH₂⁺	Urea cation	urea+
474	NH₂CSNH₂	Thiourea	thiourea
475	C₂H₄O₂	1,3-dioxetane	c2h4o2
476	CH₃COOH	Acetic acid	ch3cooh
477	CH₃OCHO	methyl formate	ch3ocho
478	CHOCH₂OH	hydroxy acetaldehyde	haa
479	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
480	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
481	HCOOHH₂O	Formic acid water dimer	hcoohh2o
482	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
483	CH₃CONH₂	Acetamide	acetamide
484	C₂H₅OO	ethylperoxy radical	c2h5oo
485	C₃H₆O	Propylene oxide	prox
486	C₃H₆S	Thietane	thietane
487	C₃H₆S	Thiirane, methyl-	methiirane
488	C₂H₆O₂	1,2-Ethanediol	ethdiol
489	CH₃OOCH₃	dimethylperoxide	dmp
490	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
491	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
492	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
493	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
494	C₃H₇SH	1-Propanethiol	prsh
495	CH₃CHSHCH₃	2-Propanethiol	isoprsh
496	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
497	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
498	Na₂F₂	Sodium Fluoride Dimer	na2f2
499	Na₂Cl₂	Disodium dichloride	na2cl2
500	C₂F₂	difluoroacetylene	c2f2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

O^-

Oxygen atom anion

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

Manganese atom

Iodine atom

iodine

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Iron atom

NeH⁺

neon hydrogen cation

neh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

Cu₂

Copper diatomic

cu2

100

Be₂^-

Beryllium diatomic anion

be2-

101

Be₂⁺

Beryllium diatomic cation

be2+

102

Mg₂^-

magnesium diatomic anion

mg2-

103

Mg₂⁺

magnesium diatomic cation

mg2+

104

B₂^-

Boron diatomic anion

b2-

105

Al₂

Aluminum diatomic

al2

106

Al₂^-

aluminum diatomic anion

al2-

107

Al₂⁺

aluminum diatomic cation

al2+

108

BC^-

boron monocarbide anion

bc-

109

BC⁺

boron monocarbide cation

bc+

110

C₂^-

carbon diatomic anion

c2-

111

SiC^-

silicon monocarbide anion

sic-

112

SiC⁺

silicon monocarbide cation

sic+

113

Si₂

Silicon diatomic

si2

114

Si₂^-

silcon diatomic anion

si2-

115

Si₂⁺

silcon diatomic cation

si2+

116

Ge₂

Germanium diatomic

ge2

117

C₂H⁺

Ethynyl cation

c2h+

118

ZnCH₂

Zinc methylene

znch2

119

CCH₂

vinylidene

120

CuCH₃

monomethyl copper

cuch3

121

ZnCH₃

Zinc monomethyl

znch3

122

CH₃CH

methylmethylene

ch3ch

123

CH₂SiH₂

silaethylene

ch2sih2

124

C₂H₅⁺

Ethyl cation

c2h5+

125

CH₃SiH₃

methyl silane

ch3sih3

126

GeH₃CH₃

methyl germane

geh3ch3

127

LiN⁺

Lithium Nitride cation

lin+

128

BeN^-

Beryllium mononitride anion

ben-

129

BN^-

boron nitride anion

bn-

130

AlN^-

aluminum mononitride anion

aln-

131

AlN⁺

aluminum mononitride cation

aln+

132

BN⁺

boron nitride cation

bn+

133

AlN

Aluminum nitride

aln

134

CN⁺

Cyano cation

cn+

135

Carbon monophosphide

136

CP^-

carbon monophosphide anion

cp-

137

CP⁺

carbon monophosphide cation

cp+

138

SiN

Silicon nitride

sin

139

SiN^-

silicon mononitride anion

sin-

140

SiN⁺

silicon mononitride cation

sin+

141

SiP^-

Silicon monophosphide anion

sip-

142

SiP⁺

Silicon monophosphide cation

sip+

143

TiN

Titanium mononitride

tin

144

PN^-

phosphorus nitride anion

pn-

145

PN⁺

phosphorus nitride cation

pn+

146

P₂^-

phosphorus diatomic anion

p2-

147

P₂⁺

phosphorus diatomic cation

p2+

148

SbN

Antimony nitride

sbn

149

As₂

Arsenic diatomic

as2

150

HNB

hydrogen nitrogen boron

hnb

151

HNC

hydrogen isocyanide

hnc

152

HCN^-

Hydrogen cyanide anion

hcn-

153

HCP

Phosphaethyne

hcp

154

NNH

Dinitrogen monohydride

nnh

155

HPO

Hydrogen phosphorus oxide

hpo

156

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

157

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

158

H₂CN⁺

hydrocyanonium cation

h2cn+

159

HCNH⁺

N-protonated HCN

hcnh+

160

P₂H₄

Diphosphine

p2h4

161

CH₃PH₂

Methyl phosphine

ch3ph2

162

CH₃NH₃⁺

protonated methylamine

ch3nh3+

163

LiO^-

lithium oxide anion

lio-

164

LiO⁺

lithium oxide cation

lio+

165

NaO^-

sodium oxide anion

nao-

166

NaO⁺

sodium oxide cation

nao+

167

CuO

Copper Monoxide

cuo

168

BeO^-

Beryllium monoxide anion

beo-

169

BeS

beryllium sulfide

bes

170

MgO

magnesium oxide

mgo

171

MgO^-

magnesium oxide anion

mgo-

172

MgO⁺

magnesium oxide cation

mgo+

173

MgS

magnesium sulfide

mgs

174

MgS^-

magnesium sulfide anion

mgs-

175

MgS⁺

magnesium sulfide cation

mgs+

176

ZnO

zinc monoxide

zno

177

ZnS

Zinc sulfide

zns

178

BeS^-

Beryllium monosulfide anion

bes-

179

BeS⁺

Beryllium monosulfide cation

bes+

180

BO^-

boron monoxide anion

bo-

181

AlO

Aluminum monoxide

alo

182

AlO^-

Aluminum monoxide anion

alo-

183

AlO⁺

aluminum monoxide cation

alo+

184

boron sulfide

185

BS^-

boron monosulfide anion

bs-

186

BS⁺

boron monosulfide cation

bs+

187

AlS

Aluminum sulfide

als

188

AlS^-

aluminum monosulfide anion

als-

189

AlS⁺

aluminum monosulfide cation

als+

190

BO⁺

boron monoxide cation

bo+

191

carbon monosulfide

192

CS^-

carbon monosulfide anion

cs-

193

CS⁺

carbon monosulfide cation

cs+

194

SiO^-

silicon monoxide anion

sio-

195

SiO⁺

silicon monoxide cation

sio+

196

SiS^-

silicon monosulfide anion

sis-

197

SiS⁺

silicon monosulfide cation

sis+

198

CSe^-

Carbon monoselenide anion

cse-

199

CSe⁺

Carbon monoselenide cation

cse+

200

NS⁺

nitrogen sulfide cation

ns+

201

PO^-

phosphorus monoxide anion

po-

202

PO⁺

phosphorus monoxide cation

po+

203

PS^-

phosphorus monosulfide anion

ps-

204

PS⁺

phosphorus monosulfide cation

ps+

205

AsO

Arsenic monoxide

aso

206

SO^-

sulfur monoxide anion

so-

207

S₂^-

sulfur diatomic anion

s2-

208

S₂⁺

sulfur diatomic cation

s2+

209

SeO^-

selenium monoxide anion

seo-

210

SeO⁺

selenium monoxide cation

seo+

211

SeS

Selenium monosulfide

ses

212

SeS^-

selenium monosulfide anion

ses-

213

SeS⁺

selenium monosulfide cation

ses+

214

Se₂^-

selenium diatomic anion

se2-

215

Se₂⁺

selenium diatomic cation

se2+

216

NaOH

sodium hydroxide

naoh

217

MgOH

magnesium hydroxide

mgoh

218

CaOH

Calcium monohydroxide

caoh

219

HCS

Thioformyl radical

hcs

220

HCS^-

Thioformyl anion

hcs-

221

HCS⁺

Thioformyl cation

hcs+

222

HNO^-

Nitrosyl hydride anion

hno-

223

HNS

Sulfur imide

hns

224

HNS^-

Sulfur imide anion

hns-

225

HO₂^-

Hydroperoxy anion

ho2-

226

CH₃O

Methoxy radical

ch3o

227

CH₃S

thiomethoxy

ch3s

228

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

229

CH₃SeH

Methane selenol

ch3seh

230

H₂ONH₃

Water Ammonia Dimer

h2onh3

231

LiCl^-

lithium chloride anion

licl-

232

LiCl⁺

lithium chloride cation

licl+

233

NaF^-

sodium fluoride anion

naf-

234

Potassium Fluoride

235

NaCl^-

sodium chloride anion

nacl-

236

NaCl⁺

sodium chloride cation

nacl+

237

KCl

Potassium Chloride

kcl

238

CuF

Copper monofluoride

cuf

239

LiBr^-

lithium bromide anion

libr-

240

LiBr⁺

lithium bromide cation

libr+

241

CuCl

Copper monochloride

cucl

242

NaBr

Sodium Bromide

nabr

243

NaBr^-

sodium bromide anion

nabr-

244

NaBr⁺

sodium bromide cation

nabr+

245

KBr

Potassium Bromide

kbr

246

Potassium Iodide

247

LiF^-

lithium fluoride anion

lif-

248

BeF

Beryllium monofluoride

bef

249

BeF⁺

Beryllium monofluoride cation

bef+

250

BeCl

beryllium monochloride

becl

251

MgF

Magnesium monofluoride

mgf

252

MgF^-

magnesium fluoride anion

mgf-

253

CaF

Calcium monofluoride

caf

254

MgCl

magnesium monochloride

mgcl

255

MgCl^-

magnesium monochloride anion

mgcl-

256

MgCl⁺

magnesium monochloride cation

mgcl+

257

CaCl

calcium monochloride

cacl

258

ZnF^-

Zinc monofluoride anion

znf-

259

ZnF⁺

Zinc monofluoride cation

znf+

260

ZnCl

Zinc monochloride

zncl

261

BeCl^-

beryllium monochloride anion

becl-

262

BeCl⁺

beryllium monochloride cation

becl+

263

BF^-

Boron monofluoride anion

bf-

264

BF⁺

Boron monofluoride cation

bf+

265

AlF^-

Aluminum monofluoride anion

alf-

266

AlF⁺

Aluminum monofluoride cation

alf+

267

BCl

boron monochloride

bcl

268

BCl^-

boron monochloride anion

bcl-

269

BCl⁺

boron monochloride cation

bcl+

270

AlCl^-

aluminum monochloride anion

alcl-

271

AlCl⁺

aluminum monochloride cation

alcl+

272

CF^-

carbon monofluoride anion

cf-

273

CF⁺

carbon monofluoride cation

cf+

274

CCl

carbon monochloride

ccl

275

CCl^-

carbon monochloride anion

ccl-

276

CCl⁺

carbon monochloride cation

ccl+

277

SiCl^-

silicon monochloride anion

sicl-

278

SiCl⁺

silicon monochloride cation

sicl+

279

nitrogen fluoride

280

NF^-

nitrogen monofluorine anion

nf-

281

NF⁺

nitrogen monofluoirde cation

nf+

282

NCl^-

nitrogen monochloride anion

ncl-

283

NCl⁺

nitrogen monochloride cation

ncl+

284

phosphorus monofluoride

285

PF^-

phosphorus monofluoride anion

pf-

286

PF⁺

phosphorus monofluoride cation

pf+

287

PCl

phosphorus chloride

pcl

288

PCl^-

phosphorus monochloride anion

pcl-

289

PCl⁺

phosphorus monochloride cation

pcl+

290

SbF

Antimony monofluoride

sbf

291

SbCl

Antimony monochloride

sbcl

292

FO^-

flourine oxide anion

fo-

293

FO⁺

fluorine monoxide cation

fo+

294

ClO^-

chlorine monoxide anion

clo-

295

SF^-

sulfur monofluoride anion

sf-

296

SCl^-

sulfur monochloride anion

scl-

297

ClF^-

clorine monofluoride anion

clf-

298

BrF^-

bromine fluoride anion

brf-

299

BrF⁺

bromine fluoride cation

brf+

300

BrCl^-

bromine chloride anion

brcl-

301

BrCl⁺

bromine chloride cation

brcl+

302

Iodine monofluoride

303

ICl

Iodine monochloride

icl

304

IBr

Iodine monobromide

ibr

305

I₂

Iodine diatomic

306

DOCl

Hypochlorous acid-d

docl

307

FHF

Hydrogen difluoride

fhf

308

FHF^-

Hydrogen difluoride anion

fhf-

309

NH₂F

monofluoroamine

nh2f

310

H₂F₂

Hydrogen fluoride dimer

h2f2

311

CH₃I

methyl iodide

ch3i

312

Ne₂

Neon diatomic

ne2

313

C₃⁺

carbon trimer cation

c3+

314

C₃H₃

Propargyl radical

propargyl

315

C₃H₃^-

Propargyl anion

c3h3-

316

C₃H₃⁺

cyclopropenyl cation

cpr+

317

C₃H₃⁺

Propargyl cation

c3h3+

318

C₃H₅⁺

Allyl cation

allyl+

319

Zn(CH₃)₂

dimethyl zinc

dmz

320

SiH₂(CH₃)₂

dimethylsilane

dms

321

CuCN

Copper cyanide

cucn

322

N₃^-

azide anion

n3-

323

HCNN

diazomethyl radical

hcnn

324

CH₂N₂

diazirine

ch2n2

325

CH₂NN

diazomethane

ch2nn

326

CH₃CN⁺

Acetonitrile cation

ch3cn+

327

CH₃NC

methyl isocyanide

ch3nc

328

NHCHNH₂

aminomethanimine

cn2h4

329

C₂H₅N

Aziridine

c2h5n

330

CH₂CHNH₂

aminoethene

331

CH₂NCH₃

N-methylmethanimine

nmm

332

NH₂BHNH₂

diaminoborane

nh2bhnh2

333

CH₃NHCH₃

Dimethylamine

ch3nhch3

334

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

335

CNO^-

fulminate

cno-

336

NCO^-

cyanate

nco-

337

SCN

thiocyanato radical

scn

338

SCN^-

thiocyanide anion

scn-

339

BO₂

Boron dioxide

bo2

340

BO₂^-

Boron dioxide anion

bo2-

341

BO₂⁺

Boron dioxide cation

bo2+

342

N₂O⁺

Nitrous oxide cation

n2o+

343

CO₂^-

Carbon dioxide anion

co2-

344

OCS⁺

Carbonyl sulfide cation

cos+

345

SiO₂

silicon dioxide

sio2

346

CS₂⁺

Carbon disulfide cation

cs2+

347

NO₂^-

Nitrogen dioxide anion

no2-

348

PO₂

Phosphorus dioxide

po2

349

PO₂^-

Phosphorus dioxide anion

po2-

350

PO₂⁺

Phosphorus dioxide cation

po2+

351

O₃^-

Ozone anion

o3-

352

O₃⁺

Ozone cation

o3+

353

SO₂^-

Sulfur dioxide anion

so2-

354

SO₂⁺

Sulfur dioxide cation

so2+

355

S₃^-

Sulfur trimer anion

s3-

356

CS₂H⁺

Carbon disulfide, protonated

cs2h+

357

HNCO

Isocyanic acid

hnco

358

HOCN

cyanic acid

hocn

359

HCO₂^-

formate anion

hco2-

360

HNNO

nitrosoazane

hnno

361

HOCO⁺

Hydrocarboxyl cation

hoco+

362

HNO₂

Nitrous acid

hno2

363

HNO₂⁺

nitrous acid cation

hno2+

364

CH₂CO⁺

Ketene cation

ch2co+

365

HCCOH

ethynol

hccoh

366

CH₂O₂

Dioxirane

diox

367

CH₂CHO

Vinyloxy radical

ch2cho

368

CH₃CO

Acetyl radical

ch3co

369

CH₃CO^-

Acetyl anion

ch3co-

370

CH₃CO⁺

acetyl cation

ch3co+

371

CH₂OOH

CH2OOH radical

ch2ooh

372

CH₃OO

methylperoxy radical

ch3oo

373

CH₃OO^-

methylperoxy anion

ch3oo-

374

CH₃OO⁺

methylperoxy cation

ch3oo+

375

CH₂CHOH

ethenol

ch2choh

376

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

377

CH₃OOH

Methyl peroxide

ch3ooh

378

H₂OH₂CO

water formaldehyde dimer

h2oh2co

379

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

380

CH₃CH₂O

Ethoxy radical

ethoxy

381

CH₃OCH₂

methoxymethyl radical

ch3och2

382

CH₃OHH₂O

methanol water dimer

ch3ohh2o

383

H₂OCH₃OH

water methanol dimer

h2och3oh

384

ZnF₂

Zinc difluoride

znf2

385

FCN

Cyanogen fluoride

fcn

386

ClCN

chlorocyanogen

clcn

387

MgCl₂

Magnesium dichloride

mgcl2

388

ZnCl₂

Zinc dichloride

zncl2

389

CaF₂

Calcium difluoride

caf2

390

BrNO

Nitrosyl bromide

brno

391

CF₂^-

Difluoromethylene anion

cf2-

392

CF₂⁺

Difluoromethylene cation

cf2+

393

CCl₂

dichloromethylene

ccl2

394

CCl₂^-

dichloromethylene anion

ccl2-

395

CCl₂⁺

dichloromethylene cation

ccl2+

396

SiCl₂

Dichlorosilylene

sicl2

397

FOO

Dioxygen monofluoride radical

foo

398

ClOO

chloroperoxy radical

cloo

399

ClOO⁺

chloroperoxy cation

cloo+

400

OClO⁺

Chlorine dioxide cation

oclo+

401

ClS₂

Sulfur chloride

cls2

402

NF₂

Difluoroamino radical

nf2

403

NF₂⁺

Difluoroamino cation

nf2+

404

F₂O

Difluorine monoxide

f2o

405

SF₂⁺

sulfur difluoride cation

sf2+

406

Cl₂O

Dichlorine monoxide

cl2o

407

BrOCl

Bromine hypochlorite

brocl

408

BrOBr

Bromine oxide

brobr

409

HCCF⁺

fluoroacetylene cation

hccf+

410

HFCO

formyl fluoride

hfco

411

COHCl

Formyl chloride

cohcl

412

COHBr

Formyl bromide

cohbr

413

BHF₂

Difluoroborane

bhf2

414

BHCl₂

Borane, dichloro-

bhcl2

415

HOClO

Chlorous acid

hoclo

416

CH₂FCl

fluorochloromethane

ch2fcl

417

CH₂CHF⁺

fluoroethene cation

ch2chf+

418

C₂H₃Cl

Ethene, chloro-

ch2chcl

419

C₂H₃Br

vinyl bromide

c2h3br

420

CH₃OCl

methyl hypochlorite

ch3ocl

421

C₂H₅F

fluoroethane

c2h5f

422

CH₃CH₂Cl

Ethyl chloride

c2h5cl

423

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

424

C₄⁺

Carbon tetramer cation

c4+

425

C₂H₃CCH

1-Buten-3-yne

c2h3cch

426

H₂CCCCH₂

Butatriene

h2cccch2

427

C₄H₆

Cyclobutene

c822355

428

C₄H₆

Methylenecyclopropane

c6142730

429

CH₂CCHCH₃

1,2-Butadiene

butad12

430

CH₃CCCH₃

2-Butyne

c503173

431

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

432

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

433

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

434

B(CH₃)₃

trimethylborane

bme3

435

Al(CH₃)₃

trimethyl aluminum

tma

436

C(CH₃)₃

Tert-butyl radical

tbutyl

437

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

438

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

439

CH₃CH(CH₃)CH₃

Isobutane

isobutane

440

SiH(CH₃)₃

trimethylsilane

trimsi

441

C₂N₂⁺

Cyanogen cation

c2n2+

442

P₄

Phosphorus tetramer

443

HCCCN

Cyanoacetylene

hcccn

444

C₃H₃N

acrylonitrile

ch2chcn

445

CH₅N₃

Guanidine

guanidine

446

C₃H₇N

Cyclopropylamine

cpram

447

C₃H₇N

Azetidine

azet

448

C₂H₈N₂

Ethylenediamine

ethdiam

449

CH₃NHNHCH₃

dimethyl hydrazine

dmh

450

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

451

N(CH₃)₃

Trimethylamine

trimeam

452

As(CH₃)₃

trimethyl arsine

tmas

453

Li₂O₂

dilithium dioxide

li2o2

454

B₂O₂

Diboron dioxide

b2o2

455

CO₃^--

carbonate

co3--

456

NO₃

Nitrogen trioxide

no3

457

SO₃^-

Sulfur trioxide anion

so3-

458

SO₃⁺

Sulfur trioxide cation

so3+

459

HCO₃^-

bicarbonate anion

hco3-

460

HSO₃

Hydroxysulfonyl radical

hso3

461

C₂H₂CO

cyclopropenone

c2h2co

462

HCCCHO

2-propynal

hcccho

463

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

464

H₂CO₃

Carbonic acid

h2co3

465

H₂CS₃

thiocarbonic acid

h2cs3

466

CH₃COO^-

acetate anion

ch3coo-

467

CH₃ONO

Methyl nitrite

ch3ono

468

H₃BO₃

Boric acid

h3bo3

469

C₃H₄O

2-Propyn-1-ol

c107197

470

C₃H₄O

allenol

c9000071

471

C₃H₄O

Cyclopropanone

cpone

472

C₃H₄O

Methylketene

c6004440

473

NH₂CONH₂⁺

Urea cation

urea+

474

NH₂CSNH₂

Thiourea

thiourea

475

C₂H₄O₂

1,3-dioxetane

c2h4o2

476

CH₃COOH

Acetic acid

ch3cooh

477

CH₃OCHO

methyl formate

ch3ocho

478

CHOCH₂OH

hydroxy acetaldehyde

haa

479

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

480

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

481

HCOOHH₂O

Formic acid water dimer

hcoohh2o

482

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

483

CH₃CONH₂

Acetamide

acetamide

484

C₂H₅OO

ethylperoxy radical

c2h5oo

485

C₃H₆O

Propylene oxide

prox

486

C₃H₆S

Thietane

thietane

487

C₃H₆S

Thiirane, methyl-

methiirane

488

C₂H₆O₂

1,2-Ethanediol

ethdiol

489

CH₃OOCH₃

dimethylperoxide

dmp

490

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

491

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

492

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

493

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

494

C₃H₇SH

1-Propanethiol

prsh

495

CH₃CHSHCH₃

2-Propanethiol

isoprsh

496

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

497

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

498

Na₂F₂

Sodium Fluoride Dimer

na2f2

499

Na₂Cl₂

Disodium dichloride

na2cl2

500

C₂F₂

difluoroacetylene

c2f2

501

C₂Cl₂

dichloroacetylene

c2cl2

502

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

503

ClNO₂

Nitryl chloride

clno2

504

BrONO

Bromine nitrite

brono

505

N₂F₂

(Z)-Difluorodiazene

n2f2_z

506

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

507

COFCl

Carbonic chloride fluoride

cofcl

508

CCl₂O

Phosgene

cl2co

509

COBr₂

Carbonic dibromide

cobr2

510

BF₃^-

Borane, trifluoro- anion

bf3-

511

AlF₂Cl

Aluminum chloride difluoride

alclf2

512

AlFCl₂

Aluminum dichloride fluoride

alcl2f

513

AlCl₃

Aluminum trichloride

alcl3

514

AlBr₃

Aluminum Bromide

albr3

515

ClO₃

Chlorine trioxide

clo3

516

ClO₃^-

chlorate anion

clo3-

517

BrO₃^-

Bromate anion

bro3-

518

CF₃

Trifluoromethyl radical

cf3

519

CCl₃

Trichloromethyl radical

ccl3

520

CCl₃^-

Trichloromethyl anion

ccl3-

521

CCl₃⁺

Trichloromethyl cation

ccl3+

522

SiCl₃

trichlorosilyl radical

sicl3

523

SiCl₃⁺

trichlorosilyl cation

sicl3+

524

FOOF

Perfluoroperoxide

foof

525

FSSF

Difluorodisulfane

fssf

526

S₂F₂

Thio-thionyl fluoride

s2f2

527

SOCl₂

thionyl chloride

socl2

528

SeOCl₂

selenium oxychloride

seocl2

529

NF₃^-

Nitrogen trifluoride anion

nf3-

530

NF₃⁺

Nitrogen trifluoride cation

nf3+

531

PF₃

Phosphorus trifluoride

pf3

532

AsF₃

Arsenic trifluoride

asf3

533

PCl₃

Phosphorus trichloride

pcl3

534

AsBr₃

Arsenic tribromide

asbr3

535

ClSSCl

Disulfur dichloride

s2cl2

536

BrF₃

Bromine trifluoride

brf3

537

CHF₂Cl

difluorochloromethane

chf2cl

538

CHFCl₂

fluorodichloromethane

chfcl2

539

SiHCl₃

Trichlorosilane

sihcl3

540

CHCl₂I

dichloroiodomethane

chcl2i

541

CHClBr₂

Methane, dibromochloro-

chclbr2

542

CHBr₃

bromoform

chbr3

543

CHI₃

Iodoform

chi3

544

C₂H₂F₂

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

c2h2f2e

545

C₂H₂F₂

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

c2h2f2z

546

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

547

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

548

CHClCHCl

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

chclchcle

549

CHClCHCl

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

chclchclz

550

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

551

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

552

CH₃COF

Acetyl fluoride

ch3cof

553

CH₂ClCHO

chloroacetaldehyde

ch2clcho

554

CH₃COCl

Acetyl Chloride

ch3cocl

555

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

556

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

557

CH₂CFCH₃

2-fluoropropene

2fpro

558

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

559

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

560

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

561

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

562

CH₃CH₂CH₂Br

n-propyl bromide

prbr

563

CH₃CHBrCH₃

i-propyl bromide

iprbr

564

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

565

C₅H₅^-

cylopentadienyl anion

c5h5-

566

C₅H₆

1,3-Cyclopentadiene

c542927

567

C₅H₆

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

c78808

568

C₅H₆

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

c2004695

569

C₅H₆

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

c1574409

570

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

571

C₅H₆

Cyclopropylacetylene

c6746947

572

C₅H₇

1,3-pentadienyl radical

pdyl

573

C₅H₇

cyclopentenyl radical

cpyl

574

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

575

C₅H₈

1,2-Pentadiene

c591957

576

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

577

C₅H₈

1,3-Pentadiene, (E)-

c2004708

578

C₅H₈

1,4-Pentadiene

c591935

579

C₅H₈

1-pentyne

a1pentyne

580

C₅H₈

2,3-Pentadiene

c591968

581

C₅H₈

Cyclobutane, methylene-

c1120565

582

C₅H₈

Cyclopentene

c142290

583

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

584

C₅H₁₀

1-Butene, 2-methyl-

c563462

585

C₅H₁₀

2-Butene, 2-methyl-

c513359

586

C₅H₁₀

2-Pentene, (E)-

c646048

587

C₅H₁₀

2-Pentene, (Z)-

c627203

588

C₅H₁₀

Cyclopentane

c287923

589

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

590

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

591

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

592

C₅H₁₂

Butane, 2-methyl-

buta2

593

C₅H₁₂

Pentane

pentane

594

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

595

Si(CH₃)₄

tetramethylsilane

tms

596

N₂O₃

Dinitrogen trioxide

n2o3

597

C₃H₂N₂

Malononitrile

c3h2n2

598

C₂H₃N₃

1H-1,2,4-Triazole

c288880

599

C₃H₄N₂

1H-Pyrazole

1hpyraz

600

C₄H₅N

(E)-2-Butenenitrile

c627269

601

C₄H₅N

(Z)-2-Butenenitrile

c1190767

602

C₄H₅N

2H-pyrrole

pyrrole2

603

C₄H₅N

3H-pyrrole

pyrrole3

604

C₄H₅N

Cyclopropanecarbonitrile

c5500210

605

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

606

C₃H₆N₂

3-Aminopropionitrile

c151188

607

C₅H₈

Bicyclo[2.1.0]pentane

c185944

608

C₅H₈

Spiropentane

c157404

609

C₄H₉N

Cyclobutylamine

cbam

610

C₄H₉N

Pyrrolidine

pyrrolidine

611

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

612

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

613

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

614

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

615

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

616

C₃O₂⁺

Carbon suboxide cation

c3o2+

617

CaCO₃

Calcium Carbonate

caco3

618

PO₄^---

phosphate

po4---

619

SO₄^--

sulfate

so4--

620

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

621

CHOCOOH

oxo acetic acid

oaa

622

H₂SO₄

Sulfuric acid

h2so4

623

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

624

CH₃NO₃

Methyl nitrate

ch3no3

625

H₃PO₄

Phosphoric Acid

h3po4

626

C₄H₄O⁺

Furan cation

furan+

627

C₄H₄S

Thiophene

furans

628

C₃H₄O₂

β–Propiolactone

beta

629

C₃H₄O₂

2-Propenoic acid

propenoic2

630

C₃H₄O₂

propanedial

631

C₃H₄O₂

propenalol

632

C₂H₄O₃

trioxolane124

triox

633

HOCH₂COOH

Hydroxyacetic acid

hac

634

CH₂CHCONH₂

Acrylamide

c79061

635

CH₅N₃S

Hydrazinecarbothioamide

c79196

636

H₂NCH₂COOH

Glycine

glycine

637

C₄H₆O

cis-2-butenal

butenal2c

638

C₄H₆O

Cyclobutanone

cbutone

639

C₄H₆O

Furan, 2,3-dihydro-

furan23h

640

C₄H₆O

Furan, 2,5-dihydro-

furan25h

641

CHOCHCHCH₃

2-Butenal

butenal2

642

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

643

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

644

C₂H₆N₂O

Urea, methyl-

c598505

645

C₃H₆O₂

1,3-Dioxolane

dioxolane

646

CH₃COOCH₃

methyl acetate

aame

647

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

648

C₃H₇NO

dimethylformamide

dmf

649

C₃H₇NO

Propanamide

propanam

650

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

651

C₄H₈O

Cyclobutanol

c2919235

652

C₄H₈O

Furan, tetrahydro-

thf

653

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

654

CH₃COCH₂CH₃

2-Butanone

buta2one

655

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

656

CHOCH₂CH₂CH₃

Butanal

butanal

657

C₃H₈O₂

1,3-Propanediol

c504632

658

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

659

C₃H₈O₂

Methane, dimethoxy-

c109875

660

C₃H₈O₂

Propylene glycol

c57556

661

C₃H₈S₂

1,3-Propanedithiol

c109808

662

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

663

C₄H₁₀O

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

butanol2

664

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

665

C₄H₁₀O

Propane, 2-methoxy-

c598538

666

C₄H₁₀O⁺

1-Butanol cation

butanol1+

667

C₂H₅SC₂H₅

Diethyl sulfide

etset

668

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

669

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

670

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

671

FNO₃

Fluorine nitrate

fno3

672

ClONO₂

Chlorine nitrate

clono2

673

TiCl₄

Titanium tetrachloride

ticl4

674

ClO₄^-

perchlorate anion

clo4-

675

BF₄^-

tetrafluoroboron anion

bf4-

676

ClFO₃

Perchloryl fluoride

clfo3

677

SO₂F₂

Sulfuryl fluoride

so2f2

678

SO₂Cl₂

Sulfuryl chloride

so2cl2

679

F₃NO

Nitrogen trifluoride oxide

f3no

680

F₃PO

Phosphoryl fluoride

pf3o

681

Cl₃PO

Phosphoryl chloride

pcl3o

682

CF₄

Carbon tetrafluoride

cf4

683

SiF₄

Silicon tetrafluoride

sif4

684

CFCl₃

Trichloromonofluoromethane

cfcl3

685

CCl₄⁺

Carbon tetrachloride cation

ccl4+

686

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

687

SiCl₄

Silane, tetrachloro-

sicl4

688

CF₃I

trifluoroiodomethane

cf3i

689

CBrCl₃

Methane, bromotrichloro-

cbrcl3

690

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

691

GeCl₄

Germanium Tetrachloride

gecl4

692

CBr₃I

tribromoiododmethane

cbr3i

693

C₂HF₃

Trifluoroethylene

c2hf3

694

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

695

CHClCCl₂

Trichloroethylene

chclccl2

696

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

697

HSO₃F

Fluorosulfonic acid

hso3f

698

CHClCCHCl

1,3-dichloroallene

chclcchcl

699

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

700

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

701

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

702

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

703

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

704

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

705

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

706

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

707

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

708

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

709

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

710

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

711

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

712

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

713

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

714

CH₃CClCHCH₃

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

bute2cl2e

715

CH₃CClCHCH₃

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

bute2cl2z

716

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

717

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

718

C₄H₉F

1-fluorobutane

butaf1

719

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

720

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

721

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

722

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

723

C₆H₄

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

c6h4e

724

C₆H₄

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

c6h4z

725

C₆H₄

Benzyne

benzyne

726

C₆H₅

phenyl

727

C₆H₆

2,4-Hexadiyne

hexadiyne

728

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

729

C₆H₆⁺

Benzene cation

c6h6+

730

C₆H₈

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

c821078

731

C₆H₈

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

hexatri135

732

C₆H₈

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

hetr234c

733

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

734

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

735

C₆H₈

3-Methylenecyclopentene

c930267

736

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

737

C₆H₈

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

c30830207

738

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

739

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

740

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

741

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

742

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

743

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

744

C₆H₁₀

1-Hexyne

hexyne1

745

C₆H₁₀

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

hexdi24ee

746

C₆H₁₀

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

hexdi24ez

747

C₆H₁₀

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

hexdi24zz

748

C₆H₁₀

2-Hexyne

c764352

749

C₆H₁₀

cyclohexene

750

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

751

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

752

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

753

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

754

C₆H₁₂

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

dmcb12t

755

C₆H₁₂

(E)-2-Hexene

e2hexene

756

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

757

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

758

C₆H₁₂

(Z)-hex-2-ene

z2hexene

759

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

760

C₆H₁₂

3-methylenepentane

c760214

761

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

762

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

763

C₆H₁₂

Cyclohexane

cyclohexane

764

C₆H₁₂

Cyclopentane, methyl-

c96377

765

C₆H₁₂

Ethylcyclobutane

c4806615

766

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

767

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

768

C₆H₁₄

Hexane

hexane

769

C₆H₁₄

Pentane, 2-methyl-

penta2

770

C₆H₁₄

Pentane, 3-methyl-

penta3

771

C₄N₂

2-Butynedinitrile

c4n2

772

C₂H₂N₄

sym-tetrazine

ttz

773

C₃H₃N₃

1,3,5-Triazine

triazine135

774

CH₃N₅

5-Aminotetrazole

c4418615

775

C₄H₄N₂

1,3-Diazine

diazine13

776

C₄H₄N₂

Pyrazine

pyrazine

777

C₄H₄N₂

Pyridazine

pyridazine

778

C₄H₄N₂

Succinonitrile

c110612

779

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

780

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

781

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

782

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

783

C₅H₅N

E-2,4-pentadienenitrile

bdcn

784

C₅H₅N

Pyridine

pyridine

785

B₃N₃H₆

borazine

786

C₆H₆

Fulvene

fulvene

787

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

788

C₅H₇N

(E)-2-Pentenenitrile

c26294984

789

C₅H₇N

(E)-3-Pentenenitrile

c16529661

790

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

791

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

792

C₅H₇N

Cyclobutanecarbonitrile

c4426113

793

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

794

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

795

C₅H₉N

Pentanenitrile

c110598

796

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

797

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

798

C₅H₁₁N

Cyclopentanamine

cypentam

799

C₅H₁₁N

Piperidine

piper

800

C₄H₁₂N₂

1,2-Butanediamine

c4426486

801

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

802

Li₂CO₃

Lithium Carbonate

li2co3

803

C₂O₄^--

oxalate anion

c2o4

804

N₂O₄

Dinitrogen tetroxide

n2o4

805

C₂H₃NO₃

Oxamic acid

oxamic

806

C₄H₄O₂

2(5H)-Furanone

furanone

807

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

808

C₂H₄N₂O₂

Oxalamide

oxalamide

809

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

810

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

811

C₄H₅NO

3-Methylisoxazole

isox3m

812

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

813

C₄H₅NS

4-Methylthiazole

c693958

814

C₅H₆S

Thiophene, 2-methyl-

c554143

815

C₅H₆S

Thiophene, 3-methyl-

c616444

816

C₄H₆O₂

2,3-Butanedione

c431038

817

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

818

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

819

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

820

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

821

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

822

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

823

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

824

C₄H₆OS

Vinyl sulfoxide

c1115157

825

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

826

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

827

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

828

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

829

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

830

C₄H₇NO

2-Pyrrolidinone

c616455

831

C₄H₇NO

Methacrylamide

c79390

832

C₄H₇NO

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

c1120645

833

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

834

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

835

CH₃CH(NH₂)COOH

Alanine

alanine

836

CH₃NHCH₂COOH

Sarcosine

sarcosine

837

NH₂CH₂CH₂COOH

β–alanine

betaalanine

838

NH₂COOC₂H₅

Urethane

urethane

839

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

840

C₅H₈O

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

c1487156

841

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

842

NH₂CONHC₂H₅

Urea, ethyl-

c625525

843

C₄H₈O₂

1,3-Dioxane

dioxan13

844

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

845

C₄H₈O₂

1,4-Dioxane

dioxan14

846

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

847

C₄H₈OS

s-Ethyl thioacetate

c625605

848

C₃H₈O₃

1,2,3-Propanetriol

glycerin

849

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

850

C₄H₉NO

Butanamide

c541355

851

C₄H₉NO

Propanamide, 2-methyl-

c563837

852

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

853

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

854

C₅H₁₀O

2-Pentanone

mpk

855

C₅H₁₀O

Cyclopentanol

c96413

856

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

857

C₅H₁₀O

Pentanal

pal

858

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

859

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

860

C₅H₁₀S

Cyclopentanethiol

c1679078

861

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

862

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

863

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

864

C₄H₁₀O₂

1,3-Butanediol

budiol13

865

C₄H₁₀O₂

1,4-Butanediol

budiol14

866

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

867

C₄H₁₀OS

Diethyl sulfoxide

c70291

868

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

869

C₄H₁₁NO

Diethylhydroxylamine

c3710847

870

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

871

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

872

C₅H₁₂O

1-Pentanol

pentanol1

873

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

874

C₅H₁₂O

2-Pentanol

peol2

875

C₅H₁₂O

3-Pentanol

pentan3ol

876

C₅H₁₂O

Butane, 1-methoxy-

meobu

877

C₅H₁₂O

Propane, 1-ethoxy-

proet

878

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

879

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

880

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

881

C₅H₁₂S

1-Pentanethiol

c110667

882

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

883

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

884

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

885

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

886

C₅H₁₂S

Ethyl propyl sulfide

c4110503

887

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

888

C₅H₁₂S

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

c6163640

889

CF₃CN

Acetonitrile, trifluoro-

cf3cn

890

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

891

B₂F₄

Diboron tetrafluoride

b2f4

892

C₂F₄

Tetrafluoroethylene

c2f4

893

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

894

C₂FCl₃

fluorotrichloroethene

c2fcl3

895

C₂Cl₄

Tetrachloroethylene

c2cl4

896

AsF₅

Arsenic pentafluoride

asf5

897

PCl₅

Phosphorus pentachloride

pcl5

898

SbCl₅

Antimony pentachloride

sbcl5

899

BrF₅

bromine pentafluoride

brf5

900

ClF₅

chlorinepentafluoride

clf5

901

CF₃CHO

trifluoroacetaldehyde

cf3cho

902

CCl₃CHO

trichloroacetaldehyde

ccl3cho

903

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

904

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

905

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

906

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

907

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

908

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

909

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

910

C₄H₈Cl₂

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

c2211678

911

C₄H₈Cl₂

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

c4028562

912

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

913

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

914

C₆H₅CH₂

benzyl radical

benzyl

915

C₆H₅CH₃

toluene

916

C₇H₈

cycloheptatriene

cht

917

C₇H₈

Norbornadiene

norbor

918

C₇H₈

Quadricyclane

qucy

919

C₇H₁₂

Norbornane

nor

920

C₇H₁₆

2-methylhexane

2mhex

921

C₇H₁₆

3-methylhexane

hex3m

922

C₇H₁₆

heptane

923

C₆H₇N

2-Methylpyridine

924

C₆H₅NH₂

aniline

925

C₆H₁₃N

2-Methylpiperidine

pip2m

926

C₆H₁₃N

cyclohexanamine

cham

927

N₂O₅

Dinitrogen pentoxide

n2o5

928

C₄H₂O₃

Maleic Anhydride

malan

929

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

930

C₆H₅O

phenoxy radical

phenoxy

931

C₅H₅NO

2(1H)-Pyridinone

c72762006

932

C₅H₅NO

2(3H)-Pyridinone

c9000048

933

C₅H₅NO

2(5H)-Pyridinone

c9000037

934

C₅H₅NO

2-Pyridinol

c109104

935

C₅H₅NO

3(2H)-Pyridinone

c9000004

936

C₅H₅NO

3(4H)-Pyridinone

c9000026

937

C₅H₅NO

3(6H)-Pyridinone

c9000015

938

C₅H₅NO

3-Pyridinol

c109002

939

C₅H₅NO

4(1H)-Pryidinone

c9000060

940

C₅H₅NO

4(3H)-Pryidinone

c9000059

941

C₅H₅NO

4-Pyridinol

c626642

942

C₆H₅OH

phenol

943

C₆H₆O

2,4-Cyclohexadienone

c24599573

944

C₆H₅SH

Benzenethiol

phsh

945

C₄H₈O₂S

Sulfolane

sulfolane

946

CH(C₂H₃)₃

trivinyl methane

tvm

947

C₆H₁₀O

cyclohexanone

chexo

948

C₆H₁₂O

hexanal

c6h12o

949

CF₃COCl

trifluoroacetyl chloride

cf3cocl

950

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

951

CF₃CHCl₂

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

cf3chcl2

952

CHCl₂CClF₂

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

chcl2cclf2

953

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

954

C₆H₅F

Fluorobenzene

bzf

955

C₆H₅Cl

chlorobenzene

bzcl

956

C₆H₅Br

bromobenzene

bzbr

957

C₆H₅CCH

phenylacetylene

phac

958

C₆H₅CHCH₂

Styrene

styrene

959

C₈H₈

cyclooctatetraene

cot

960

C₆H₅CH₂CH₃

Ethylbenzene

etbz

961

CH₃C₆H₄CH₃

meta-xylene

mxylene

962

CH₃C₆H₄CH₃

paraxylene

pxylene

963

C₈H₁₈

Octane

c8h18

964

C₆H₅CN

phenyl cyanide

phcn

965

C₆H₁₂N₂

Triethylenediamine

ted

966

C₄O₄^--

squarate dianion

c4o4--

967

S₈

Octasulfur

968

C₆H₄O₂

parabenzoquinone

pbq

969

C₄H₄N₂O₂

Uracil

uracil

970

C₆H₅OCH₃

Anisole

anisole

971

C₆H₁₂O₂

Methyl pivalate

c598981

972

C₆H₁₂O₂

Hexanoic acid

hexa

973

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

974

CF₂ClCF₂Cl

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

cf2clcf2cl

975

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

976

CF₂ClCFCl₂

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

cf2clcfcl2

977

CF₃CCl₃

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

cf3ccl3

978

C₂F₆

hexafluoroethane

c2f6

979

IF₇

Iodine heptafluoride

if7

980

C₆H₄F₂

metadifluorobenzene

mdfb

981

C₆H₄F₂

orthodifluorobenzene

odfb

982

C₅H₄N₄

purine

983

C₈H₇N

Indole

indole

984

C₆H₅NO₂

Nitrobenzene

c6h5no2

985

C₆H₅COOH

benzoic acid

benzo

986

C₁₀H₁₆

adamantane

987

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

988

C₃F₈

perfluoropropane

c3f8

989

Fe(CO)₅

Iron pentacarbonyl

ipc

990

Fe(C₅H₅)₂

ferrocene

fecp2

991

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

992

C₁₂H₈

Acenaphthylene

acenaph

993

C₁₂H₁₀

biphenyl

994

C₆F₆

hexafluorobenzene

c6f6

995

C₁₄H₁₀

Anthracene

anth

996

C₁₄H₁₀

Phenanthrene

phenanthrene

997

C₁₈H₁₂

Tetracene

tetracene

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