CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3PW91 /TZVP

Jump to calculations not yet done

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

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

100

GeH₃

Germyl radical

²A₁

C_3v

101

GeH₃⁺

germyl cation

¹A₁^'

D_3h

102

CD₄

methane-d4

¹A₁

T_d

103

CH₂D₂

methane-d2

¹A₁

C_2v

104

CH₃D

methane-d

¹A₁

C_3v

105

CH₄

Methane

¹A₁

T_d

106

CH₄^-

Methane anion

²A₁

T_d

107

CH₄^-

Methane anion

²A₁

C_3v

108

CHD₃

methane-d3

¹A₁

C_3v

109

SiH₂D₂

silane-d2

110

SiH₄

Silane

¹A₁

T_d

111

GeH₄

Germane

¹A₁

T_d

112

SiH₅⁺

Silane, protonated

113

Nitrogen atom

⁴S

K_h

114

Nitrogen atom

²D

K_h

115

N⁺

Nitrogen atom cation

³P

K_h

116

Phosphorus atom

⁴S

K_h

117

Vanadium atom

⁴F

K_h

118

V⁺

Vanadium atom cation

⁵D

K_h

119

Arsenic atomic

⁴S

K_h

120

As^-

Arsenic anion

³P

K_h

121

As⁺

Arsenic cation

³P

K_h

122

phosphorus monohydride

³Σ^-

C_∞v

123

AsH

Arsenic monohydride

³Σ

C_∞v

124

AsH

Arsenic monohydride

¹Σ

C_∞v

125

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

126

NH₂

Amino radical

²B₁

C_2v

127

NH₂⁺

Amino cation

³B₁

C_2v

128

NH₂⁺

Amino cation

¹A₁

C_2v

129

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

130

NH₃

Ammonia

¹A₁

C_3v

131

NH₃^-

Ammonia anion

²A₁

C_3v

132

NH₃⁺

ammonia cation

²A₂^"

D_3h

133

PH₃

Phosphine

¹A₁

C_3v

134

PH₃⁺

Phosphine cation

²A₁

C_3v

135

AsH₃

Arsine

¹A₁

C_3v

136

AsH₃⁺

Arsine cation

²A₁

C_3v

137

AsH₄⁺

Arsonium

138

NH₄

Ammonium radical

139

NH₄⁺

ammonium cation

¹A₁

T_d

140

PH₄

Phosphoranyl radical

141

PH₄⁺

phosphonium cation

142

Oxygen atom

³S

K_h

143

O⁺

Oxygen atom cation

⁴S

K_h

144

Sulfur atom

³P

K_h

145

Sulfur atom

146

S^-

Sulfur atom anion

²P

K_h

147

S⁺

Sulfur atom cation

⁴S

K_h

148

Selenium atom

³P

K_h

149

Se^-

Selenium atom anion

²P

K_h

150

Se⁺

Selenium atom cation

⁴S

K_h

151

Hydroxyl radical

²Π

C_∞v

152

OH^-

hydroxide anion

¹Σ

C_∞v

153

OH⁺

hydoxyl cation

³Σ

C_∞v

154

Mercapto radical

²Π

C_∞v

155

HS^-

mercapto anion

¹Σ

C_∞v

156

HS⁺

sulfur monohydride cation

³Σ

C_∞v

157

CrH

Chromium hydride

⁶Σ

C_∞v

158

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

159

HSe

Selenium monohydride

²Π

C_∞v

160

HSe^-

selenium monohydride anion

¹Σ

C_∞v

161

HSe⁺

selenium monohydride cation

³Σ

C_∞v

162

H₂O

Water

¹A₁

C_2v

163

H₂O^-

water anion

²A₁

C_2v

164

H₂O^-

water anion

²A^'

C_s

165

H₂O⁺

water cation

²B₁

C_2v

166

HDO

Water-d1

¹A₁

C_2v

167

H₂S

Hydrogen sulfide

¹A₁

C_2v

168

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

169

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

170

H₂Se

Hydrogen selenide

¹A₁

C_2v

171

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

172

H₃O⁺

hydronium cation

¹A₁

C_3v

173

H₃S⁺

Sulfonium cation

¹A₁

C_3v

174

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

175

Fluorine atom

²P

K_h

176

F^-

Fluorine atom anion

¹S

K_h

177

F⁺

Fluorine atom cation

³S

K_h

178

F⁺

Fluorine atom cation

¹D

K_h

179

Chlorine atom

²P

K_h

180

Cl^-

Chlorine atom anion

¹S

K_h

181

Cl⁺

Chlorine atom cation

³P

K_h

182

Cl⁺

Chlorine atom cation

¹D

K_h

183

Bromine atom

²P

K_h

184

Br^-

Bromine atom anion

¹S

K_h

185

Br⁺

Bromine atom cation

³P

K_h

186

Hydrogen fluoride

¹Σ

C_∞v

187

HF^-

hydrogen fluoride anion

²Σ

C_∞v

188

HF⁺

hydrogen fluoride cation

²Π

C_∞v

189

HCl

Hydrogen chloride

¹Σ

C_∞v

190

HCl^-

hydrogen chloride anion

²Σ

C_∞v

191

HCl⁺

hydrogen chloride cation

²Π

C_∞v

192

HBr

hydrogen bromide

¹Σ

C_∞v

193

HBr^-

hydrogen bromide anion

²Σ

C_∞v

194

HBr⁺

hydrogen bromide cation

²Π

C_∞v

195

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

196

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

197

Neon atom

¹S

K_h

198

Neon atom

199

Ne⁺

Neon atom cation

²P

K_h

200

Argon atom

¹S

K_h

201

Krypton atom

¹S

K_h

202

Kr⁺

Krypton cation

²P

K_h

203

HeLi⁺

Helium Lithium cation

204

NeH

neon hydrogen

²Σ

C_∞v

205

ArH⁺

Argon hydride cation

¹Σ

C_∞v

206

KrH⁺

Protonated Krypton

¹Σ

C_∞v

207

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

208

Li₂

Lithium diatomic

¹Σ_g

D_∞v

209

NaLi

lithium sodium

¹Σ

C_∞v

210

LiK

Lithium Potassium

¹Σ

C_∞v

211

Na₂

Sodium diatomic

¹Σ_g

D_∞h

212

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

213

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

214

NaK

Sodium Potassium

¹Σ

C_∞v

215

NaK⁺

Sodium Potassium diatomic cation

216

K₂

Potassium diatomic

¹Σ_g

D_∞h

217

LiBe

Lithium Beryllium

²Σ

C_∞v

218

LiMg

Lithium magnesium

²Σ

C_∞v

219

NaBe

Sodium Beryllium

²Σ

C_∞v

220

NaMg

Sodium Magnesium

²Σ

C_∞v

221

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

222

Be₂

Beryllium diatomic

³Π_g

D_∞h

223

BeMg

Beryllium Magnesium

¹Σ

C_∞v

224

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

225

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

226

LiB

Lithium boride

³Π

C_∞v

227

LiAl

Lithium Aluminum

228

NaAl

Sodium aluminum

¹Σ

C_∞v

229

BeB

Beryllium monoboride

²Π

C_∞v

230

B₂

Boron diatomic

³Σ_g

D_∞h

231

B₂

Boron diatomic

¹Σ_g

D_∞h

232

B₂

Boron diatomic

⁵Σ_u

D_∞h

233

B₂⁺

Boron diatomic cation

²Π

D_∞h

234

BAl

Boron Aluminum

³Σ

C_∞v

235

BGa

Boron Gallium

³Σ

C_∞v

236

AlGa

Aluminum Gallium

³Σ

C_∞v

237

AlGa

Aluminum Gallium

¹Σ

C_∞v

238

Ga₂

Gallium diatomic

³P_iu

239

HBBH

Diborane(2)

³Σ_G

D_∞h

240

LiBH₄

Lithium borohydride

¹A₁

C_3v

241

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

242

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

243

B₂H₆

Diborane

¹A_g

D_2h

244

B₂H₆⁺

Diborane cation

245

Al₂H₆

dialane

¹A_G

D_2h

246

Ga₂H₆

digallane

¹A_G

D_2h

247

LiC

Lithium Carbide

⁴Σ

C_∞v

248

BeC

Beryllium Carbide

³Σ^-

C_∞v

249

BeC

Beryllium Carbide

250

CaC

Calcium monocarbide

251

boron monocarbide

⁴Σ^-

C_∞v

252

AlC

Aluminum carbide

⁴Σ

C_∞v

253

BSi

Boron silicide

⁴Σ

C_∞v

254

BSi

Boron silicide

²Σ

C_∞v

255

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

256

C₂

Carbon diatomic

³Σ_g^-

257

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

258

SiC

silicon monocarbide

³Σ

C_∞v

259

SiC

silicon monocarbide

¹Σ

C_∞v

260

GeC

Germanium monocarbide

¹Σ

C_∞v

261

GeC

Germanium monocarbide

262

SiGe

Silicon Germanium

263

Ge₂

Germanium diatomic

³Σ_g

D_∞h

264

C₂H

Ethynyl radical

²Σ

C_∞v

265

C₂H^-

Ethynyl anion

¹Σ

C_∞v

266

C₂H₂

Acetylene

¹Σ_g

D_∞h

267

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

268

C₂H₂⁺

acetylene cation

269

CCH₂

vinylidene

³B₂

C_2v

270

H₂CC^-

vinylidene anion

271

HCCH^-

acetylene anion

272

HCCH^-

acetylene anion

273

Si₂H₂

disilyne

274

Si₂H₂

disilyne

275

Si₂H₂

disilyne

276

Si₂H₂

disilyne

277

CH₃Li

methyl lithium

¹A₁

C_3v

278

CH₂BH

methyleneborane

¹A₁

C_2v

279

C₂H₃

vinyl

²A^'

C_s

280

C₂H₃^-

vinyl anion

¹A^'

C_s

281

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

282

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

283

C₂H₄

Ethylene

¹A_g

D_2h

284

C₂H₄^-

Ethylene anion

²A_g

C_2h

285

C₂H₄⁺

Ethylene cation

²B₃

D₂

286

Si₂H₄

Disilene

287

Si₂H₄

Disilene

288

Si₂H₄

Disilene

289

CH₃BH₂

methylborane

¹A^'

C_s

290

C₂H₅

Ethyl radical

²A^'

C_s

291

C₂H₅^-

Ethyl anion

¹A^'

C_s

292

C₂H₆

Ethane

¹A_1g

D_3d

293

C₂H₆

Ethane

¹A₁^'

D_3h

294

C₂H₆⁺

ethane cation

²B_g

C_2h

295

C₂H₆⁺

ethane cation

²A_g

C_i

296

Si₂H₆

disilane

¹E_u

D_3d

297

C₂H₇⁺

Ethane, protonated

¹A

C₂

298

LiN

Lithium Nitride

³Σ

C_∞v

299

LiP

Lithium monophosphide

300

LiP

Lithium monophosphide

301

BeN

Beryllium mononitride

⁴Σ

C_∞v

302

BeN

Beryllium mononitride

²Π

C_∞v

303

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

304

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

305

MgN

Magnesium Nitride

306

MgN

Magnesium Nitride

307

Boron monophosphide

³Π

C_∞v

308

Boron monophosphide

¹Σ

C_∞v

309

AlP

Aluminum monophosphide

³Σ

C_∞v

310

AlP

Aluminum monophosphide

³Π

C_∞v

311

AlP

Aluminum monophosphide

¹Σ

C_∞v

312

GaN

Gallium mononitride

³Π

C_∞v

313

GaN

Gallium mononitride

¹Σ

C_∞v

314

GaP

Gallium monophosphide

³Σ

C_∞v

315

GaP

Gallium monophosphide

¹Σ

C_∞v

316

GaAs

Gallium arsenide

³Π

317

GaAs

Gallium arsenide

¹Σ

318

boron nitride

³Π

C_∞v

319

boron nitride

¹Σ

C_∞v

320

Cyano radical

²Σ

C_∞v

321

CN^-

cyanide anion

¹Σ

C_∞v

322

SiP

Silicon monophosphide

²Π

C_∞v

323

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

324

N₂

Nitrogen diatomic

325

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

326

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

327

Phosphorus mononitride

¹Σ

C_∞v

328

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

329

AsN

Arsenic mononitride

¹Σ

C_∞v

330

AsP

Arsenic monophosphide

¹Σ

C_∞v

331

HCN

Hydrogen cyanide

¹Σ

C_∞v

332

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

333

HNC⁺

hydrogen isocyanide cation

334

HCP⁺

Phosphaethyne cation

335

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

336

LiNH₂

lithium amide

337

HBNH

Boranimine

¹Σ

C_∞v

338

CNH₂

Aminomethylidyne radical

²B₂

C_2v

339

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

340

HCNH

methyleneazane

²A^'

CS cis

341

HCNH

methyleneazane

²A^'

CS trans

342

H₂NN

Isodiazene

343

N₂H₂

(E)-diazene

¹A_g

C_2h

344

N₂H₂

(Z)-Diazene

¹A₁

C_2v

345

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

346

CH₂NH

Methanimine

¹A^'

C_s

347

CH₂NH⁺

Methanimine cation

348

CHNH₂

aminomethylene

349

CHNH₂⁺

Aminocarbene cation

350

CH₂PH

Phosphaethene

¹A^'

C_s

351

BH₂NH₂

Boranamine

352

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

353

N₂H₄

Hydrazine

¹A

C₂

354

N₂H₄⁺

hydrazine cation

²A_G

C_2h

355

CH₃NH₂

methyl amine

¹A^'

C_s

356

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

357

SiH₃NH₂

Silane, amino

358

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

359

BH₃PH₃

borane phosphine

360

BH₃NH₃

borane ammonia

¹A₁

C_3v

361

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

362

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

363

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

364

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

365

N₂H₇⁺

ammonia ammonium dimer

366

LiO

lithium oxide

²Σ

C_∞v

367

LiS

Lithium monosulfide

²Π

C_∞v

368

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

369

NaO

sodium monoxide

²Σ

C_∞v

370

Potassium monoxide

²Σ

C_∞v

371

KO⁺

Potassium monoxide cation

³Σ

C_∞v

372

NaS

Sodium sulfide

²Π

C_∞v

373

LiSe

Lithium monoselenide

374

BeO

beryllium oxide

¹Σ

C_∞v

375

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

376

CaO

Calcium monoxide

¹Σ

C_∞v

377

CaS

Calcium sulfide

¹Σ

C_∞v

378

boron monoxide

²Σ

C_∞v

379

ScO

Scandium monoxide

²Σ

C_∞v

380

GaO

Gallium monoxide

²Σ

C_∞v

381

GaS

Gallium monosulfide

382

Carbon monoxide

¹Σ

C_∞v

383

Carbon monoxide

³Π

C_∞v

384

CO^-

carbon monoxide anion

²Π

C_∞v

385

CO⁺

carbon monoxide cation

²Σ

C_∞v

386

SiO

Silicon monoxide

¹Σ

C_∞v

387

SiS

silicon monosulfide

¹Σ

C_∞v

388

TiO

Titanium monoxide

³Δ

C_∞v

389

CSe

Carbon monoselenide

¹Σ

C_∞v

390

GeO

Germanium monoxide

¹Σ

C_∞v

391

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

392

GeS

Germanium monosulfide

¹Σ

C_∞v

393

SiSe

Silicon Monoselenide

394

SiSe⁺

Silicon Monoselenide cation

395

GeSe

Germanium monoselenide

396

Nitric oxide

²Π

C_∞v

397

NO^-

nitric oxide anion

³Σ

C_∞v

398

NO⁺

nitric oxide cation

¹Σ

C_∞v

399

Mononitrogen monosulfide

²Π

C_∞v

400

NS^-

nitrogen sulfide anion

³Σ

C_∞v

401

Phosphorus monoxide

²Π

C_∞v

402

phosphorus sulfide

²Σ

C_∞v

403

Vanadium monoxide

⁴Σ^-

404

NSe

Nitrogen monoselenide

²Π

C_∞v

405

AsS

Arsenic monosulfide

²Π

C_∞v

406

PSe

Phosphorus monoselenide

²Π

C_∞v

407

AsSe

Arsenic monoselenide

²Π

C_∞v

408

O₂

Oxygen diatomic

³Σ_g

D_∞h

409

O₂

Oxygen diatomic

¹Δ_g

D_∞h

410

O₂^-

oxygen diatomic anion

²Π

D_∞h

411

O₂^--

dioxygen dianion

412

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

413

Sulfur monoxide

³Σ

C_∞v

414

Sulfur monoxide

¹Σ

C_∞v

415

SO⁺

sulfur monoxide cation

²Π

C_∞v

416

S₂

Sulfur diatomic

³Σ_g

D_∞h

417

SeO

Selenium monoxide

³Σ

C_∞v

418

Se₂

Selenium diatomic

³Σ_g

D_∞h

419

LiOH

lithium hydroxide

¹Σ

C_∞v

420

KOH

Potassium hydroxide

¹Σ

C_∞v

421

BeOH

beryllium monohydroxide

²A^'

C_s

422

BeOH

beryllium monohydroxide

²Σ

C_∞v

423

HBO

Boron hydride oxide

¹Σ

C_∞v

424

HBS

hydrogen boron sulfide

¹Σ

C_∞v

425

COH

Hydroxymethylidyne

426

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

427

HCO

Formyl radical

²A^'

C_s

428

HCO^-

formyl anion

¹A^'

C_s

429

HCO⁺

Formyl cation

¹Σ

C_∞v

430

HNO

Nitrosyl hydride

¹A^'

C_s

431

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

432

NOH

Hydroxyimidogen

³A^"

C_s

433

NOH⁺

O-protonated nitric oxide

²A^'

C_s

434

HO₂

Hydroperoxy radical

²A^"

C_s

435

HO₂⁺

Hydroperoxy cation

³A^"

C_s

436

HSO⁺

Sulfur Monoxide, S-protonated

437

SOH

Sulfur Hydroxide

438

SOH⁺

Sulfur Monoxide, protonated

439

HS₂

Thiosulfeno radical

²A^"

C_s

440

H₂CO

Formaldehyde

¹A₁

C_2v

441

H₂CO^-

formaldehyde anion

²A^'

C_s

442

H₂CO^-

formaldehyde anion

443

H₂CO⁺

formaldehyde cation

²B₂

C_2v

444

HOCH

hydroxycarbene

¹A^'

CS trans

445

HOCH

hydroxycarbene

¹A^'

CS cis

446

H₂CS

Thioformaldehyde

¹A₁

C_2v

447

H₂CS^-

thioformaldehyde anion

448

H₂CS^-

thioformaldehyde anion

449

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

450

H₂CSe

Selenoformaldehyde

451

H₂NO

nitroxide

²B₁

C_2v

452

H₂NO

nitroxide

²A^'

C_s

453

H₂O₂

Hydrogen peroxide

¹A

C₂

454

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

455

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

456

H₂OO

water oxide

457

HOSH

hydrogen thioperoxide

458

H₂S₂

Disulfane

¹A

C₂

459

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

460

H₂Se₂

hydrogen diselenide

461

CH₂OH

Hydroxymethyl radical

²A

C₁

462

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

463

CH₃O^-

methoxy anion

¹A₁

C_3v

464

CH₃O⁺

Methoxy cation

³A₁

C_3v

465

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

466

NH₂OH

hydroxylamine

¹A^'

C_s

467

NH₂OH⁺

Hydroxylamine cation

468

NH₃O

Ammonia Oxide

¹A₁

C_3v

469

H₂POH

Phosphinous acid

¹A₁^'

CS trans

470

H₂POH

Phosphinous acid

¹A₁^'

CS cis

471

H₃PO

Phosphine oxide

¹A₁

C_3v

472

NH₂SH

Thiohydroxylamine

473

NH₂SH

Thiohydroxylamine

474

NH₃S

sulfidoazane

475

CH₃OH

Methyl alcohol

¹A^'

C_s

476

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

477

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

478

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

479

CH₃OH⁺

Methyl alcohol cation

²A

C₁

480

CH₃SH

Methanethiol

¹A^'

C_s

481

CH₃SH⁺

Methanethiol cation

²A^"

C_s

482

SiH₃OH

silanol

483

NH₂OH₂⁺

protonated hydroxylamine

484

NH₃OH⁺

N-protonated hydroxylamine

485

H₂OH₂O

water dimer

¹A^'

C_s

486

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

487

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

488

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

489

LiF

lithium fluoride

¹Σ

C_∞v

490

LiCl

lithium chloride

¹Σ

C_∞v

491

NaF

sodium fluoride

¹Σ

C_∞v

492

NaF⁺

sodium fluoride cation

²Σ

C_∞v

493

NaCl

Sodium Chloride

¹Σ

C_∞v

494

LiBr

Lithium Bromide

¹Σ

C_∞v

495

LiF⁺

lithium fluoride cation

²Π

C_∞v

496

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

497

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

498

TiCl

Titanium Monochloride

⁴Σ

C_∞v

499

ZnF

Zinc monofluoride

²Σ

C_∞v

500

CaBr

Calcium monobromide

501

Boron monofluoride

¹Σ

C_∞v

502

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

503

AlCl

Aluminum monochloride

¹Σ

C_∞v

504

ScF

Scandium monofluoride

¹Σ

C_∞v

505

BBr

Boron monobromide

¹Σ

C_∞v

506

GaF

Gallium monofluoride

¹Σ

C_∞v

507

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

508

AlBr

Aluminum monobromide

509

GaCl

Gallium monochloride

¹Σ_G

C_∞v

510

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

511

GaBr

Gallium monobromide

512

Fluoromethylidyne

²Π

C_∞v

513

SiF

silicon monofluoride

²Π

C_∞v

514

SiF^-

silicon monofluoride anion

³Σ

C_∞v

515

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

516

SiCl

Clorosilylidyne

²Π

C_∞v

517

CBr

Carbon monobromide

²Π

C_∞v

518

GeF

Germanium monofluoride

²Π

C_∞v

519

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

520

GeCl

Germanium monochloride

²Π

C_∞v

521

GeCl⁺

Germanium monochloride cation

522

SiBr

Silicon monobromide

²Π

C_∞v

523

SiBr⁺

Silicon monobromide cation

524

NCl

nitrogen monochloride

³Σ

C_∞v

525

AsF

Arsenic monofluoride

³Σ

C_∞v

526

AsF

Arsenic monofluoride

¹Δ

C_∞v

527

NBr

nitrogen monobromide

³Σ^-

C_∞v

528

AsCl

Arsenic monochloride

³Σ

C_∞v

529

PBr

Phosphorus monobromide

530

Oxygen monofluoride

²Π

C_∞v

531

ClO

Monochlorine monoxide

²Π

C_∞v

532

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

533

Monosulfur monofluoride

²Π

C_∞v

534

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

535

SCl

sulfur monochloride

²Π

C_∞v

536

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

537

BrO

Bromine monoxide

²Π

C_∞v

538

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

539

BrO⁺

Bromine monoxide cation

540

SeF

Selenium monofluoride

²Π

C_∞v

541

SBr

Sulfur monobromide radical

542

SBr⁺

Sulfur monobromide cation

543

SeCl

Selenium monochloride

²Π

C_∞v

544

SeBr

Selenium monobromide

545

BrCl

Bromine monochloride

¹Σ

C_∞v

546

F₂

Fluorine diatomic

¹Σ_g

D_∞h

547

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

548

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

549

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

550

ClF⁺

clorine monofluoride cation

²Π

C_∞v

551

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

552

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

553

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

554

BrF

Bromine monofluoride

¹Σ

C_∞v

555

Br₂

Bromine diatomic

¹Σ_g

D_∞h

556

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

557

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

558

HCF

Fluoromethylene

¹A^'

C_s

559

HCF

Fluoromethylene

³A^"

C_s

560

HCCl

Chloromethylene

¹A^'

C_s

561

HCCl

Chloromethylene

³A^"

C_s

562

HSiF

fluorosilylene

563

HSiCl

Chlorosilylene

564

HSiBr

monobromosilylene

565

CHBr

bromomethylene

¹A^'

C_s

566

CHBr

bromomethylene

³A^"

C_s

567

HOF

Hypofluorous acid

¹A^'

C_s

568

HOCl

hypochlorous acid

¹A^'

C_s

569

HOCl⁺

hypochlorous acid cation

570

HOBr

Hypobromous acid

¹A^'

C_s

571

HOBr⁺

Hypobromous acid cation

²A^"

C_s

572

F₂H⁺

Fluorine, protonated

¹A^'

C_s

573

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

574

ClFH⁺

Chlorine fluoride, F-protonated

575

FClH⁺

Chlorine fluoride, Cl-protonated

576

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

577

CH₂Br

bromomethyl radical

²A^'

C_s

578

CH₂Br

bromomethyl radical

579

CH₂F

fluoromethyl radical

²A

C_s

580

CH₂F⁺

fluoromethyl cation

581

CH₂Cl⁺

chloromethyl cation

582

CH₂Cl

chloromethyl radical

²A^'

C_s

583

CH₂Cl

chloromethyl radical

²B₁

C_2v

584

NH₂Cl

chloramine

¹A^'

C_s

585

CH₃F⁺

methyl fluoride cation

586

CD₃F

methylfluoride-d3

¹A₁

C_3v

587

CH₃F

Methyl fluoride

¹A₁

C_3v

588

CD₃Cl

methyl chloride d3

¹A₁

C_3v

589

CH₃Cl

Methyl chloride

¹A₁

C_3v

590

CH₃Cl⁺

Methyl chloride cation

591

SiH₃F

monofluorosilane

¹A₁

C_3v

592

SiH₃Cl

chlorosilane

¹A₁

C₁

593

CH₃Br

methyl bromide

¹A₁

C_3v

594

GeH₃F

monofluorogermane

595

GeH₃Cl

monochlorogermane

596

SiH₃Br

bromosilane

¹A₁

C_3v

597

NH₃Cl⁺

protonated monochloroammonia

598

CH₃ClH⁺

methyl chloride, protonated

599

NH₄Cl

Ammonium chloride

600

LiNe⁺

Lithium Neon cation

601

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

602

Ar₂

Argon diatomic

¹S_g

D_∞h

603

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

604

Li₃

Lithium trimer

²B₂

C_2v

605

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

606

C₃

carbon trimer

¹Σ_g

D_∞h

607

C₃

carbon trimer

¹A₁

C_2v

608

SiC₂

Silicon dicarbide

609

C₃H₃

cyclopropenyl radical

²A^'

C_s

610

C₃H₄

cyclopropene

¹A₁

C_2v

611

CH₂CCH₂

allene

¹A₁

D_2d

612

CH₃CCH

propyne

¹A^'

C_3v

613

C₃H₅

Allyl radical

²A₂

C_2v

614

C₃H₅

Allyl radical

²A^"

C_s

615

C₃H₅⁺

Allyl cation

¹A₁

C_2v

616

CH₃CHCH

1-propenyl radical

²A^'

C_s

617

C₃H₆

Cyclopropane

¹A₁^'

D_3h

618

CH₂CHCH₃

Propene

¹A^'

C_s

619

C₃H₇

n-Propyl radical

²A^"

C₁

620

C₃H₇⁺

cyclopropane, protonated

621

CH₃CHCH₃

Isopropyl radical

²A

C₂

622

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

623

C₃H₈

Propane

¹A₁

C_2v

624

Si₃H₈

trisilane

625

LiCN

lithium cyanide

¹Σ

C*V LiCN

626

LiCN

lithium cyanide

¹A^'

C_s

627

LiCN

lithium cyanide

¹Σ

C*V LiNC

628

NaCN

Sodium Cyanide

¹Σ

C_∞v

629

NaCN

Sodium Cyanide

¹A

C_s

630

NaCN

Sodium Cyanide

¹Σ

C_∞v

631

KCN

Potassium cyanide

¹Σ

C_∞v

632

KCN

Potassium cyanide

¹Σ

C_∞v

633

KCN

Potassium cyanide

¹A^'

C_s

634

ZnCN

Zinc monocyanide

²Σ

C_∞v

635

ZnNC

Zinc isocyanide

²Σ

C_∞v

636

AlCN

Aluminum monocyanide

637

AlNC

Aluminum isocyanide

638

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

639

CNN

Diazocarbene

640

NCN

Cyanoimidogen

³Σ_g

D_∞h

641

NCN

Cyanoimidogen

¹Σ_g

D_∞h

642

N₃

azide radical

²Π_g

D_∞h

643

N₃⁺

azide cation

³Σ_g

D_∞h

644

N₃⁺

azide cation

³Σ

C_∞v

645

HCCN

cyanomethylene

³A^"

C_s

646

HCCN

cyanomethylene

³Σ

C_∞v

647

HCCN

cyanomethylene

648

HN₃

hydrogen azide

¹A^'

C_s

649

HN₃⁺

Hydrazoic acid cation

650

HNCNH

diiminomethane

¹A

C₂

651

NH₂CN

cyanamide

¹A₁

C_2v

652

HNNNH⁺

1,2-Triazadienium

653

NH₂NN⁺

hydrazoic acid, protonated

654

CH₃CN

Acetonitrile

¹A₁

C_3v

655

CH₃CN^-

acetonitrile anion

²E

C_3v

656

CH₃CN^-

acetonitrile anion

²A^'

C_s

657

CHNCH₂

2H-Azirine

658

CHNHCH

1H-Azirine

659

H₂CCNH

Ethenimine

660

H₂CNCH

methyleneaminomethylene

661

HCCNH₂

Ethynamine

662

HCNCH₂⁺

2H-Azirine cation

663

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

664

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

665

NH₂CNH⁺

cyanamide, cn protonated

666

NH₃CN⁺

cyanamide, amine protonated

667

CH₂CHNH

vinylazine

²A^"

CS cis

668

CH₂CHNH

vinylazine

²A^"

CS trans

669

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

670

CH₃CHNH

ethanimine

¹A^'

CS NH down

671

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

672

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

673

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

674

CH₃CH₂NH₂

Ethylamine

675

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

676

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

677

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

678

Li₂O

dilithium oxide

¹Σ_g

D_∞h

679

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

680

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

681

Li₂S

dilithium sulfide

¹A₁

C_2v

682

Na₂O

disodium monoxide

¹Σ_g

Linear

683

Na₂O

disodium monoxide

¹A₁

C_2v

684

Na₂S

Sodium sulfide

685

Na₂S

Sodium sulfide

686

LiO₂

Lithium dioxide

687

NaO₂

Sodium superoxide

688

CCO

Dicarbon monoxide

³Σ

C_∞v

689

CCO

Dicarbon monoxide

¹Π

C_∞v

690

NCO

isocyanato radical

²Π

C_∞v

691

N₂O

Nitrous oxide

¹Σ

C_∞v

692

N₂O^-

Nitrous oxide anion

²A^'

C_s

693

NNS

Nitrogen sulfide

¹Σ

C_∞v

694

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

695

CO₂

Carbon dioxide

¹Σ_g

D_∞h

696

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

697

OCS

Carbonyl sulfide

¹Σ

C_∞v

698

CS₂

Carbon disulfide

¹Σ_g

D_∞h

699

CS₂^-

Carbon disulfide anion

²A₁

C_2v

700

TiO₂

Titanium dioxide

¹A₁

C_2v

701

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

702

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

703

OCSe

Carbonyl selenide

¹Σ

C_∞v

704

SCSe

Carbon sulfide selenide

705

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

706

CSe₂

Carbon diselenide

¹A₁

D_∞h

707

NO₂

Nitrogen dioxide

²A₁

C_2v

708

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

709

NSO

sulfinyl amidogen

710

SNO

Nitrogen oxide sulfide

711

AsO₂

Aresenic dioxide

²A₁

C_2v

712

O₃

Ozone

¹A₁

C_s

713

SO₂

Sulfur dioxide

¹A₁

C_2v

714

SSO

Disulfur monoxide

¹A^'

C_s

715

S₃

Sulfur trimer

¹A₁

C_2v

716

S₃

Sulfur trimer

717

S₃^-

Sulfur trimer anion

²B₁

C_2v

718

S₃⁺

Sulfur trimer cation

²B₂

C_2v

719

SeO₂

Selenium dioxide

¹A₁

C_2v

720

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

721

HCCO

ketenyl radical

²Π

C_∞v

722

HCCO

ketenyl radical

²A^"

C_s

723

HCNO

fulminic acid

¹Σ

C_∞v

724

HCNO

fulminic acid

¹A^'

C_s

725

HNCS

Isothiocyanic acid

726

HSCN

thiocyanic acid

¹A^'

C_s

727

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

728

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

729

HCOO

formate neutral radical

²A^'

C_s

730

HOCO

Hydrocarboxyl radical

¹A^'

cis

731

HOCO

Hydrocarboxyl radical

¹A^'

trans

732

O₃H⁺

protonated ozone

¹A^'

C_s

733

O₃H⁺

protonated ozone

734

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

735

C₂H₂O

Oxirene

¹A₁

C_2v

736

CH₂CO

Ketene

¹A₁

C_2v

737

CH₂CS

Thioketene

738

Be(OH)₂

Beryllium hydroxide

739

Be(OH)₂

Beryllium hydroxide

740

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

741

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

742

NH₂NO

Nitrosamide

¹A

C₁

743

H₂COO

Dioxymethyl radical

²A^'

C_s

744

H₂COO⁺

dioxymethyl cation

²A^'

C_s

745

HCOOH

Formic acid

¹A^'

C_s

746

HCOOH

Formic acid

747

H₂O₃

Hydrogen trioxide

¹A

C₂

748

HSSSH

trisulfane

¹A

C₂

749

HSSSH

trisulfane

¹A^'

C_s

750

NaOCH₃

Sodium methoxide

¹A₁

C_3v

751

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

752

BH₃CO

Borane carbonyl

¹A₁

C_3v

753

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

754

CH₂COH⁺

ketene, protonated

755

CH₂NOH

formaldoxime

¹A^'

C_s

756

CH₃NO

nitrosomethane

¹A^'

C_s

757

CHONH₂

formamide

¹A^'

Planar

758

CHONH₂

formamide

¹A

Non-Planar

759

CNOH₃

1,2-oxaziridine

¹A

C₁

760

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

761

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

762

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

763

CHSNH₂

thioformamide

764

NHCHSH

Methanimidothioic acid

765

C₂H₄O

Ethylene oxide

¹A₁

C_2v

766

C₂H₄O⁺

ethylene oxide cation

767

CH₃CHO

Acetaldehyde

¹A^'

C_s

768

CH₃CHO⁺

acetaldehyde cation

769

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

770

C₂H₄S

Thiirane

¹A₁

C_2v

771

CH₂CHSH

Ethenethiol

772

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

773

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

774

NH₂CHOH⁺

Formamide, O-protonated

775

CH₂(OH)₂

methanediol

¹A

C₂

776

CH₃SSH

Hydrogen methyl disulfide

777

HSCH₂SH

Methanedithiol

778

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

779

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

780

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

781

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

782

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

783

NH₂CH₂OH

aminomethanol

784

CH₃CH₂OH

Ethanol

¹A^'

C_s

785

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

786

CH₃CH₂SH

ethanethiol

¹A^'

C_s

787

CH₃CH₂SH

ethanethiol

¹A

C₁

788

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

789

CH₃SCH₃⁺

dimethyl sulfide cation

790

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

791

CuF₂

Copper difluoride

²Π_g

D_∞h

792

CNF

iso cyanogen fluoride

¹Σ

C_∞v

793

BrCN

Cyanogen bromide

¹Σ

C_∞v

794

FBO

Boron monofluoride monoxide

795

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

796

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

797

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

798

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

799

BeBr₂

Beryllium bromide

800

CaBr₂

Calcium dibromide

801

FCO

Carbonyl fluoride

²A^'

C_s

802

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

803

ClCO

carbonyl monochloride

²A^'

C_s

804

BF₂

Boron difluoride radical

²A₁

C_2v

805

FNO

Nitrosyl fluoride

¹A^'

C_s

806

ClNO

Nitrosyl chloride

¹A^'

C_s

807

FNS

Thionitrosyl fluoride

¹A^'

C_s

808

FSN

Thiazyl fluoride

¹A^'

C_s

809

OPCl

Phosphorus oxychloride

810

CF₂

Difluoromethylene

¹A₁

D_∞h

811

CFCl

chlorofluoromethylene

¹A^'

C_s

812

SiF₂

Silicon difluoride

¹A₁

C_2v

813

SiF₂

Silicon difluoride

³B₁

C_2v

814

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

815

GeF₂

Germanium difluoride

¹A₁

C_2v

816

GeCl₂

Germanium dichloride

¹A₁

C_2v

817

CBr₂

dibromomethylene

¹A₁

C_2v

818

CBr₂

dibromomethylene

³B₁

C_2v

819

FOO⁺

Fluorine dioxide cation

820

OClO

Chlorine dioxide

²B₁

D_∞h

821

OClO^-

Chlorine dioxide anion

¹A^'

C_s

822

ClSO

Sulfur chloride oxide

²A^"

C_s

823

BrOO

Bromine dioxide

824

PF₂

Phosphorus difluoride

825

PF₂⁺

Phosphorus difluoride cation

826

FClO

chlorosyl fluoride

¹A^'

C_s

827

ClOF

Chlorine hypofluorite

¹A^'

C_s

828

SF₂

sulfur difluoride

¹A₁

C_2v

829

SF₂^-

sulfur difluoride anion

²A^'

C_s

830

SF₂^-

sulfur difluoride anion

²Π

D_∞h

831

SCl₂

Sulfur dichloride

¹A₁

C_2v

832

SeF₂

Selenium difluoride

833

SeCl₂

Selenium Dichloride

834

SBr₂

Sulfur dibromide

835

SeBr₂

Selenium dibromide

836

F₃^-

trifluoride anion

¹Σ_g

D_∞h

837

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

838

Br₃^-

tribromide anion

839

SFCl

Sulfur chloride fluoride

840

HCCF

Fluoroacetylene

¹Σ

C_∞v

841

HCCCl

Chloroacetylene

¹Σ

C_∞v

842

HCCBr

bromoacetylene

¹Σ

C_∞v

843

HFCO⁺

formyl fluoride cation

²A^'

C_s

844

CHCl₂

dichloromethyl radical

²B₁

C_2v

845

CHCl₂

dichloromethyl radical

²A^'

C_s

846

CHF₂

difluoromethyl radical

²A

C_s

847

CHF₂⁺

difluoromethyl cation

848

CHFCl

Chlorofluoromethyl radical

849

CHFCl⁺

Chlorofluoromethyl cation

850

CHCl₂⁺

dichloromethyl cation

851

CHBr₂

dibromomethyl radical

852

NHF₂

difluoramine

853

NHCl₂

dichloroamine

854

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

855

SiH₂F₂

difluorosilane

856

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

857

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

858

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

859

CH₂Br₂

dibromomethane

¹A₁

C_2v

860

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

861

CH₃MgBr

Methyl Magnesium Bromide

862

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

863

CH₂FOH

fluoromethanol

864

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

865

CHClCH₃

1-chloroethyl radical

²A

C₁

866

C₂H₅Br

Ethyl bromide

¹A^'

C_s

867

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

868

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

869

C₄

Carbon tetramer

³Σ_g

D_∞h

870

C₄

Carbon tetramer

871

C₄H₂

Diacetylene

¹Σ_g

D_∞h

872

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

873

C₄H₄

cyclobutadiene

¹A_g

D_2h

874

C₄H₄

Tetrahedrane

875

C₄H₆

1-Methylcyclopropene

¹A

C₁

876

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

877

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

878

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

879

C₄H₈

methylcyclopropane

¹A^'

C_s

880

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

881

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

882

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

883

Li₃N

trilithium nitride

¹A^'

D_3h

884

Li₃N

trilithium nitride

¹A₁

C_3v

885

C₂N₂

Cyanogen

¹Σ_g

D_∞h

886

As₄

Arsenic tetramer

¹A₁

T_d

887

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

888

H₂CNCN

cyanamide, methylene

889

HNCCNH

Ethenediimine

890

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

891

CH₃N₃

methyl azide

¹A^'

C_s

892

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

893

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

894

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

895

C₂H₅CN

ethyl cyanide

¹A^'

C_s

896

CH₅N₃

Guanidine

¹A

C₁

897

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

898

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

899

H₂NCHCHNH₂

diaminoethylene

900

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

901

CH₆N₃⁺

guanidinium

¹A₁

D₃

902

CH₇N₃

triaminomethane

903

C₄H₈

cyclobutane

¹A₁

D_2d

904

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

905

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

906

N(SiH₃)₃

trisilylamine

907

(CH₃)₃NH⁺

protonated trimethyl amine

908

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

909

Na₂O₂

disodium dioxide

910

K₂O₂

dipotassium dioxide

911

C₃O

Tricarbon monoxide

¹Σ

C_∞v

912

ONNO

NO dimer

¹A_g

trans C2H

913

ONNO

NO dimer

¹A₁

cis C2V

914

S₂N₂

Disulfur dinitride

¹A_G

D_2h

915

CS₃^--

Carbonotrithioate

916

NO₃^-

nitrate anion

¹A₁^'

D_3h

917

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

918

SO₃

Sulfur trioxide

¹A₁^'

D_3h

919

SO₃^--

Sulfate dianion

920

SeO₃

selenium trioxide

¹A₁^'

D_3h

921

S₄

Sulfur tetramer

922

S₄

Sulfur tetramer

923

S₄

Sulfur tetramer

924

HNO₃

Nitric acid

¹A^'

C_s

925

NH₂NO₂

nitramide

¹A^'

C_s

926

C₃H₂O

Propadienal

927

C₃H₂O

Propadienal

928

C₂H₂O₂

Ethanedial

¹A_g

C_2h

929

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

930

H₂SO₃

Sulfurous acid

¹A^'

C_s

931

C₂H₃NO

Nitrosoethylene

932

CH₃NCO

methylisocyante

933

HOCH₂CN

cyanomethanol

934

CH₃NO₂

Methane, nitro-

¹A^'

C_s

935

NH₂COOH

Carbamic acid

¹A^'

C_s

936

NH₂COOH

Carbamic acid

¹A

C₁

937

H₃AlO₃

Aluminum hydroxide

938

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

939

CH₂CHCHO

Acrolein

¹A^'

C_s

940

CH₂CHCHO

Acrolein

941

NH₂CONH₂

Urea

¹A

C₂

942

NH₂CONH₂

Urea

¹A^'

C_s

943

NH₂CONH₂

Urea

¹A₁

C_2v

944

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

945

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

946

CH₃COCH₂

Acetonyl radical

²A^"

C_s

947

CH₂C(OH)NH₂

1-amino vinyl alchohol

948

CH₃C(OH)=NH

Ethaninidic acid

949

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

950

HCONHCH₃

N-methylformamide

¹A^'

CS cis

951

HCONHCH₃

N-methylformamide

¹A^'

CS trans

952

CH₃CSNH₂

Ethanethioamide

953

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

954

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

955

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

956

C₃H₅OH

Cyclopropanol

¹A

C₁

957

C₃H₆O

2-Propen-1-ol

¹A

C₁

958

C₃H₆O

Acetone enol

¹A^'

C_s

959

C₃H₆O

Oxetane

¹A₁

C_2v

960

C₃H₆O

Oxetane

¹A^'

C_s

961

CH₃CH₂CHO

Propanal

¹A^'

C_s

962

CH₃COCH₃

Acetone

¹A₁

C_2v

963

CH₃COCH₃^-

acetone anion

²A^'

C_s

964

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

965

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

966

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

967

C₃H₇OH

1-Propanol

968

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

969

Li₂F₂

Lithium fluoride dimer

970

FNO₂

Nitryl fluoride

¹A₁

C_2v

971

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

972

ClONO

chlorine nitrite

¹A^'

CS cis

973

CF₂O

Carbonic difluoride

¹A₁

C_2v

974

CF₂O⁺

Carbonic difluoride cation

975

Cl₂CS

Thiophosgene

¹A₁

C_2v

976

BF₃

Borane, trifluoro-

¹A^'

D_3h

977

BF₃⁺

boron trifluoride cation

²B₂

C_2v

978

BF₃⁺

boron trifluoride cation

979

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

980

BClF₂

Chlorodifluoroborane

981

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

982

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

983

BCl₃⁺

Boron Trichloride cation

984

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

985

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

986

BBr₃

Boron tribromide

¹A₁^'

D_3h

987

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

988

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

989

CF₂Cl

difluorochloromethyl radical

990

SiF₃

Silicon trifluoride radical

²A₁

C_3v

991

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

992

CFCl₂

dichlorofluoromethyl radical

993

CBr₃

tribromomethyl radical

994

FOOF

Perfluoroperoxide

¹A

C₂

995

ClO₂F

Chloryl fluoride

¹A^'

C_s

996

F₂SO

Thionyl Fluoride

¹A^'

C_s

997

ClOOCl

Dichlorine dioxide

¹A

C₂

998

SSCl₂

Thiothionyl chloride

999

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1000

NCl₃

nitrogen trichloride

¹A₁

C_3v

1001

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1002

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1003

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1004

SF₃

Sulfur trifluoride

²A^'

C_s

1005

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1006

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1007

HClO₃

Chloric Acid

¹A^'

C_s

1008

HClO₃

Chloric Acid

¹A

C₁

1009

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1010

SiHF₃

trifluorosilane

1011

CDCl₃

trichloromethane-d

¹A₁

C_3v

1012

CHCl₃

Chloroform

¹A₁

C_3v

1013

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1014

CHFClBr

fluorochlorobromomethane

¹A

C₁

1015

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1016

CHBr₂F

dibromofluoromethane

1017

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1018

AsF₃H⁺

Arsenic trifluoride, protonated

1019

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1020

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1021

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1022

CHBrCHBr

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

1023

CHBrCHBr

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

1024

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1025

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1026

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1027

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1028

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1029

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1030

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1031

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1032

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1033

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1034

CH₂CHCH₂F

Allyl Fluoride

1035

CH₂CHCH₂F

Allyl Fluoride

1036

CH₃CHCHF

trans-1-Fluoro-1-propene

1037

CH₂FCH₂OH

2-fluoroethanol

1038

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1039

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1040

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1041

CH₂FCH₂CH₃

1-Fluoropropane

1042

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1043

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1044

B₅H₉

pentaborane9

1045

C₅H₄

pentatetraene

1046

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1047

C₅H₆

Propellane

¹A₁

D_3h

1048

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1049

C₅H₈

1-pentyne

¹A^'

C_s

1050

C₅H₈

Bicyclo[1.1.1]pentane

1051

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1052

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1053

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1054

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1055

C₄H₄N

pyrrolide radical

²A₂

C_2v

1056

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1057

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1058

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1059

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1060

C₄H₅N

Pyrrole

¹A₁

C_2v

1061

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1062

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1063

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1064

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1065

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1066

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1067

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1068

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1069

B₂O₃

diboron trioxide

1070

B₂O₃

diboron trioxide

1071

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1072

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1073

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1074

HOONO₂

peroxy nitric acid

¹A

C₁

1075

HSO₄^-

bisulfate anion

¹A^'

C_s

1076

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1077

CHOCOOH

oxo acetic acid

¹A^'

C_s

1078

CHOOCHO

diformyl ether

1079

H₂SeO₄

Selenic acid

¹A

C₂

1080

C₃H₃NO

Isoxazole

¹A^'

C_s

1081

C₃H₃NO

Oxazole

¹A^'

C_s

1082

C₃H₃NS

Thiazole

1083

H₃PO₄

Phosphoric Acid

¹A

C₃

1084

C₄H₄O

Furan

¹A₁

C₂

1085

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1086

C₄H₄Se

selenophene

1087

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1088

HOCHCCHOH

allenediol

¹A

C₂

1089

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1090

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1091

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1092

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1093

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1094

CH₂CHSCHCH₂

Divinyl sulfide

1095

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1096

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1097

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1098

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1099

C₄H₁₀O

1-Butanol

¹A^'

C_s

1100

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1101

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1102

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1103

C₄H₉SH

1-Butanethiol

1104

ClONO₂

Chlorine nitrate

¹A^'

C_s

1105

BrONO₂

Bromine nitrate

¹A^'

C_s

1106

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1107

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1108

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1109

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1110

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1111

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1112

CCl₄

Carbon tetrachloride

¹A₁

T_d

1113

CBrCl₂F

bromodichlorofluoromethane

1114

CBr₂ClF

dibromochlorofluoromethane

1115

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1116

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1117

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1118

CBr₄

Carbon tetrabromide

¹A₁

T_d

1119

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1120

GeBr₄

Germanium tetrabromide

1121

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1122

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1123

SeF₄

Selenium tetrafluoride

1124

SCl₄

Sulfur tetrachloride

1125

HClO₄

perchloric acid

¹A

C_s

1126

CF₃OH

trifluoromethanol

¹A^'

C_s

1127

CH₂ClCCCl

1,3-dichloropropyne

1128

CHCl₂CCH

3,3-dichloropropyne

1129

CHCl₂CHO

dichloroacetaldehyde

1130

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1131

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1132

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1133

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1134

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1135

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1136

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1137

CH₂FCH₂CH₂F

1,3-difluoropropane

1138

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1139

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1140

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1141

C₂H₂N₂O

Furazan

1142

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1143

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1144

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1145

C₆H₅^-

phenyl anion

¹A₁

C_2v

1146

C₆H₆

Prismane

1147

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1148

C₆H₆

Benzene

¹A_1g

D_6h

1149

C₆H₆

Benzvalene

¹A₁

C_2v

1150

C₆H₆

Dewar Benzene

1151

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1152

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1153

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1154

C₆H₈

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

¹A^'

C_2h

1155

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1156

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1157

C₆H₁₂

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

¹A^'

C_s

1158

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1159

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1160

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1161

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1162

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1163

C₆H₁₂

hex-1-ene

¹A^'

C_s

1164

N₃P₃

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

1165

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1166

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1167

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1168

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1169

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1170

C₃H₂O₃

vinylene carbonate

1171

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1172

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1173

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1174

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1175

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1176

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1177

C₅H₆O

2H-Pyran

1178

C₅H₆O

2-methylfuran

¹A^'

C_s

1179

C₅H₆O

3-Methylfuran

¹A^'

C_s

1180

C₅H₆O

Pentadienal

1181

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1182

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1183

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1184

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1185

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1186

C₃H₇ONO

Propyl nitrite

¹A

C₁

1187

C₅H₈O

Cyclopentanone

¹A

C₂

1188

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1189

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1190

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1191

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1192

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1193

C₄F₂

difluorobutadiyne

1194

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1195

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1196

C₂ClF₃

Ethene, chlorotrifluoro-

1197

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1198

CFClCClF

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

¹A_G

C_2h

1199

CFClCFCl

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

¹A₁

C_2v

1200

C₂Br₄

tetrabromoethene

1201

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1202

SiF₅^-

silicon pentafluoride anion

1203

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1204

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1205

SF₅

Sulfur pentafluoride

²A₁

C_4v

1206

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1207

CHFClCHClF

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

¹A_G

C_i

1208

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1209

CHFClCHFCl

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

¹A

C₂

1210

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1211

CHCl₂CHCl₂

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

1212

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1213

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1214

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1215

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1216

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1217

C₄H₈O₂

Butanoic acid

¹A

C₁

1218

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1219

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1220

C₇H₁₄

cycloheptane

¹A

C₂

1221

CH(CN)₃

tricyanomethane

1222

HN=C=C(CN)₂

Dicyanoketenimine

1223

C₆H₁₅N

triethylamine

¹A

C₃

1224

C₅H₄O₂

furfural

¹A^'

OCCO cis

1225

C₅H₄O₂

furfural

¹A^'

OCCO trans

1226

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1227

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1228

C₅H₈O₂

Acetylacetone

¹A

C₂

1229

C₇H₁₀

Norbornene

1230

C₆H₁₂O

Oxepane

1231

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1232

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1233

F₂CCCF₂

tetrafluoroallene

1234

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1235

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1236

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1237

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1238

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1239

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1240

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1241

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1242

C₈H₆

Calicene

¹A₁

C_2v

1243

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1244

C₈H₆

Pentalene

¹A_g

C_2h

1245

C₈H₈

cubane

¹A_1G

O_h

1246

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1247

C₈H₁₆

cyclooctane

¹A₁

D_4d

1248

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1249

S₄N₄

Tetrasulfur tetranitride

1250

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1251

C₅H₉NO₂

Proline

¹A

C₁

1252

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1253

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1254

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1255

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1256

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1257

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1258

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1259

C₆H₄Cl₂

1,4-dichlorobenzene

1260

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1261

C₉H₈

Indene

¹A^'

C_s

1262

C₉H₈

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

¹A₁

D_2d

1263

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1264

C₉H₂₀

Nonane

¹A₁

C_2v

1265

C(CN)₄

tetracyanomethane

¹A₁

T_d

1266

C₅H₄N₄

purine

¹A

C_s

1267

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1268

CH₃COC₆H₅

acetophenone

¹A

C₁

1269

C₃Cl₃N₃

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

¹A₁^'

D_3h

1270

C₃F₆

hexafluoropropene

1271

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1272

C₈H₁₈O

1-Octanol

1273

C₁₀H₈

Azulene

¹A₁

C_2v

1274

C₁₀H₈

naphthalene

¹A_g

D_2h

1275

C₁₀H₁₀

bullvalene

1276

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1277

C₁₀H₂₂

Decane

¹A_G

C_2h

1278

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1279

C₄F₆

perfluorobutadiene

¹A

C₂

1280

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1281

C₁₂H₈

biphenylene

¹A_g

D_2h

1282

C₁₂H₁₀

Heptalene

¹A

C₂

1283

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1284

S₂F₁₀

disulphur decafluoride

1285

C₁₃H₁₀

Fluorene

1286

C₁₄H₁₄

Bibenzyl

¹A

C₂

1287

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1288

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1289

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1290

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1291

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1292

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	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	DS	Mercapto-d	ds
85	TeH	Telluryl radical	teh
86	D₂O	Deuterium oxide	d2o
87	D₂S	Hydrogen sulfide-d2	d2s
88	H₂Te	Hydrogen Telluride	h2te
89	Mn	Manganese atom	mn
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	DF	Hydrofluoric acid-d	df
94	DCl	Hydrochloric acid-d	dcl
95	HI	Hydrogen iodide	hi
96	HI⁺	Hydrogen iodide cation	hi+
97	H₂F⁺	dihydrogen fluoride cation	h2f+
98	H₂I⁺	Iodonium	h2i+
99	Ne^-	Neon atom anion	ne-
100	Ar^-	Argon atom anion	ar-
101	Ar⁺	Argon atom cation	ar+
102	Fe	Iron atom	fe
103	Xe	Xenon atom	xe
104	NeH⁺	neon hydrogen cation	neh+
105	XeH⁺	Xenon, protonated	xeh+
106	Co	Cobalt atom	cobalt
107	Ni	Nickel atom	ni
108	Li₂^-	lithium diatomic anion	li2-
109	NaLi^-	lithium sodium anion	lina-
110	NaLi⁺	lithium sodium cation	lina+
111	Cu₂	Copper diatomic	cu2
112	Be₂^-	Beryllium diatomic anion	be2-
113	Be₂⁺	Beryllium diatomic cation	be2+
114	Mg₂^-	magnesium diatomic anion	mg2-
115	Mg₂⁺	magnesium diatomic cation	mg2+
116	B₂^-	Boron diatomic anion	b2-
117	Al₂	Aluminum diatomic	al2
118	Al₂^-	aluminum diatomic anion	al2-
119	Al₂⁺	aluminum diatomic cation	al2+
120	BC^-	boron monocarbide anion	bc-
121	BC⁺	boron monocarbide cation	bc+
122	C₂^-	carbon diatomic anion	c2-
123	SiC^-	silicon monocarbide anion	sic-
124	SiC⁺	silicon monocarbide cation	sic+
125	Si₂	Silicon diatomic	si2
126	Si₂^-	silcon diatomic anion	si2-
127	Si₂⁺	silcon diatomic cation	si2+
128	C₂H⁺	Ethynyl cation	c2h+
129	ZnCH₂	Zinc methylene	znch2
130	CCH₂	vinylidene	vinylidene
131	CuCH₃	monomethyl copper	cuch3
132	ZnCH₃	Zinc monomethyl	znch3
133	CH₃CH	methylmethylene	ch3ch
134	CH₂SiH₂	silaethylene	ch2sih2
135	C₂H₅⁺	Ethyl cation	c2h5+
136	CH₃SiH₃	methyl silane	ch3sih3
137	GeH₃CH₃	methyl germane	geh3ch3
138	LiN⁺	Lithium Nitride cation	lin+
139	BeN^-	Beryllium mononitride anion	ben-
140	BN^-	boron nitride anion	bn-
141	AlN^-	aluminum mononitride anion	aln-
142	AlN⁺	aluminum mononitride cation	aln+
143	BN⁺	boron nitride cation	bn+
144	AlN	Aluminum nitride	aln
145	CN⁺	Cyano cation	cn+
146	CP	Carbon monophosphide	cp
147	CP^-	carbon monophosphide anion	cp-
148	CP⁺	carbon monophosphide cation	cp+
149	SiN	Silicon nitride	sin
150	SiN^-	silicon mononitride anion	sin-
151	SiN⁺	silicon mononitride cation	sin+
152	SiP^-	Silicon monophosphide anion	sip-
153	SiP⁺	Silicon monophosphide cation	sip+
154	TiN	Titanium mononitride	tin
155	PN^-	phosphorus nitride anion	pn-
156	PN⁺	phosphorus nitride cation	pn+
157	P₂^-	phosphorus diatomic anion	p2-
158	P₂⁺	phosphorus diatomic cation	p2+
159	SbN	Antimony nitride	sbn
160	As₂	Arsenic diatomic	as2
161	HNB	hydrogen nitrogen boron	hnb
162	HNC	hydrogen isocyanide	hnc
163	HCN^-	Hydrogen cyanide anion	hcn-
164	HCP	Phosphaethyne	hcp
165	NNH	Dinitrogen monohydride	nnh
166	HPO	Hydrogen phosphorus oxide	hpo
167	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
168	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
169	H₂CN⁺	hydrocyanonium cation	h2cn+
170	HCNH⁺	N-protonated HCN	hcnh+
171	P₂H₄	Diphosphine	p2h4
172	CH₃PH₂	Methyl phosphine	ch3ph2
173	CH₃NH₃⁺	protonated methylamine	ch3nh3+
174	LiO^-	lithium oxide anion	lio-
175	LiO⁺	lithium oxide cation	lio+
176	NaO^-	sodium oxide anion	nao-
177	NaO⁺	sodium oxide cation	nao+
178	CuO	Copper Monoxide	cuo
179	BeO^-	Beryllium monoxide anion	beo-
180	BeS	beryllium sulfide	bes
181	MgO	magnesium oxide	mgo
182	MgO^-	magnesium oxide anion	mgo-
183	MgO⁺	magnesium oxide cation	mgo+
184	MgS	magnesium sulfide	mgs
185	MgS^-	magnesium sulfide anion	mgs-
186	MgS⁺	magnesium sulfide cation	mgs+
187	ZnO	zinc monoxide	zno
188	ZnS	Zinc sulfide	zns
189	BeS^-	Beryllium monosulfide anion	bes-
190	BeS⁺	Beryllium monosulfide cation	bes+
191	BO^-	boron monoxide anion	bo-
192	AlO	Aluminum monoxide	alo
193	AlO^-	Aluminum monoxide anion	alo-
194	AlO⁺	aluminum monoxide cation	alo+
195	BS	boron sulfide	bs
196	BS^-	boron monosulfide anion	bs-
197	BS⁺	boron monosulfide cation	bs+
198	AlS	Aluminum sulfide	als
199	AlS^-	aluminum monosulfide anion	als-
200	AlS⁺	aluminum monosulfide cation	als+
201	BO⁺	boron monoxide cation	bo+
202	CS	carbon monosulfide	cs
203	CS^-	carbon monosulfide anion	cs-
204	CS⁺	carbon monosulfide cation	cs+
205	SiO^-	silicon monoxide anion	sio-
206	SiO⁺	silicon monoxide cation	sio+
207	SiS^-	silicon monosulfide anion	sis-
208	SiS⁺	silicon monosulfide cation	sis+
209	CSe^-	Carbon monoselenide anion	cse-
210	CSe⁺	Carbon monoselenide cation	cse+
211	NS⁺	nitrogen sulfide cation	ns+
212	PO^-	phosphorus monoxide anion	po-
213	PO⁺	phosphorus monoxide cation	po+
214	PS^-	phosphorus monosulfide anion	ps-
215	PS⁺	phosphorus monosulfide cation	ps+
216	AsO	Arsenic monoxide	aso
217	SO^-	sulfur monoxide anion	so-
218	S₂^-	sulfur diatomic anion	s2-
219	S₂⁺	sulfur diatomic cation	s2+
220	SeO^-	selenium monoxide anion	seo-
221	SeO⁺	selenium monoxide cation	seo+
222	SeS	Selenium monosulfide	ses
223	SeS^-	selenium monosulfide anion	ses-
224	SeS⁺	selenium monosulfide cation	ses+
225	TeO	Tellurium monoxide	teo
226	Se₂^-	selenium diatomic anion	se2-
227	Se₂⁺	selenium diatomic cation	se2+
228	Te₂	Tellurium diatomic	te2
229	NaOH	sodium hydroxide	naoh
230	MgOH	magnesium hydroxide	mgoh
231	CaOH	Calcium monohydroxide	caoh
232	HCS	Thioformyl radical	hcs
233	HCS^-	Thioformyl anion	hcs-
234	HCS⁺	Thioformyl cation	hcs+
235	HNO^-	Nitrosyl hydride anion	hno-
236	HNS	Sulfur imide	hns
237	HNS^-	Sulfur imide anion	hns-
238	HO₂^-	Hydroperoxy anion	ho2-
239	CH₃O	Methoxy radical	ch3o
240	CH₃S	thiomethoxy	ch3s
241	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
242	CH₃SeH	Methane selenol	ch3seh
243	H₂ONH₃	Water Ammonia Dimer	h2onh3
244	LiCl^-	lithium chloride anion	licl-
245	LiCl⁺	lithium chloride cation	licl+
246	NaF^-	sodium fluoride anion	naf-
247	KF	Potassium Fluoride	kf
248	NaCl^-	sodium chloride anion	nacl-
249	NaCl⁺	sodium chloride cation	nacl+
250	KCl	Potassium Chloride	kcl
251	CuF	Copper monofluoride	cuf
252	LiBr^-	lithium bromide anion	libr-
253	LiBr⁺	lithium bromide cation	libr+
254	CuCl	Copper monochloride	cucl
255	NaBr	Sodium Bromide	nabr
256	NaBr^-	sodium bromide anion	nabr-
257	NaBr⁺	sodium bromide cation	nabr+
258	KBr	Potassium Bromide	kbr
259	LiI	Lithium Iodide	lii
260	NaI	Sodium Iodide	nai
261	KI	Potassium Iodide	ki
262	LiF^-	lithium fluoride anion	lif-
263	BeF	Beryllium monofluoride	bef
264	BeF⁺	Beryllium monofluoride cation	bef+
265	BeCl	beryllium monochloride	becl
266	MgF	Magnesium monofluoride	mgf
267	MgF^-	magnesium fluoride anion	mgf-
268	CaF	Calcium monofluoride	caf
269	MgCl	magnesium monochloride	mgcl
270	MgCl^-	magnesium monochloride anion	mgcl-
271	MgCl⁺	magnesium monochloride cation	mgcl+
272	CaCl	calcium monochloride	cacl
273	ZnF^-	Zinc monofluoride anion	znf-
274	ZnF⁺	Zinc monofluoride cation	znf+
275	ZnCl	Zinc monochloride	zncl
276	BeCl^-	beryllium monochloride anion	becl-
277	BeCl⁺	beryllium monochloride cation	becl+
278	BF^-	Boron monofluoride anion	bf-
279	BF⁺	Boron monofluoride cation	bf+
280	AlF^-	Aluminum monofluoride anion	alf-
281	AlF⁺	Aluminum monofluoride cation	alf+
282	BCl	boron monochloride	bcl
283	BCl^-	boron monochloride anion	bcl-
284	BCl⁺	boron monochloride cation	bcl+
285	AlCl^-	aluminum monochloride anion	alcl-
286	AlCl⁺	aluminum monochloride cation	alcl+
287	AlI	Aluminum monoiodide	ali
288	CF^-	carbon monofluoride anion	cf-
289	CF⁺	carbon monofluoride cation	cf+
290	CCl	carbon monochloride	ccl
291	CCl^-	carbon monochloride anion	ccl-
292	CCl⁺	carbon monochloride cation	ccl+
293	SiCl^-	silicon monochloride anion	sicl-
294	SiCl⁺	silicon monochloride cation	sicl+
295	NF	nitrogen fluoride	nf
296	NF^-	nitrogen monofluorine anion	nf-
297	NF⁺	nitrogen monofluoirde cation	nf+
298	NCl^-	nitrogen monochloride anion	ncl-
299	NCl⁺	nitrogen monochloride cation	ncl+
300	PF	phosphorus monofluoride	pf
301	PF^-	phosphorus monofluoride anion	pf-
302	PF⁺	phosphorus monofluoride cation	pf+
303	PCl	phosphorus chloride	pcl
304	PCl^-	phosphorus monochloride anion	pcl-
305	PCl⁺	phosphorus monochloride cation	pcl+
306	SbF	Antimony monofluoride	sbf
307	SbCl	Antimony monochloride	sbcl
308	FO^-	flourine oxide anion	fo-
309	FO⁺	fluorine monoxide cation	fo+
310	ClO^-	chlorine monoxide anion	clo-
311	SF^-	sulfur monofluoride anion	sf-
312	SCl^-	sulfur monochloride anion	scl-
313	IO	Iodine monoxide	io
314	ClF^-	clorine monofluoride anion	clf-
315	BrF^-	bromine fluoride anion	brf-
316	BrF⁺	bromine fluoride cation	brf+
317	BrCl^-	bromine chloride anion	brcl-
318	BrCl⁺	bromine chloride cation	brcl+
319	IF	Iodine monofluoride	if
320	ICl	Iodine monochloride	icl
321	IBr	Iodine monobromide	ibr
322	I₂	Iodine diatomic	i2
323	I₂⁺	Iodine diatomic cation	i2+
324	DOCl	Hypochlorous acid-d	docl
325	HOI	Hypoiodous acid	hoi
326	FHF	Hydrogen difluoride	fhf
327	NH₂F	monofluoroamine	nh2f
328	H₂F₂	Hydrogen fluoride dimer	h2f2
329	CH₃I	methyl iodide	ch3i
330	SiH₃I	Silyl Iodide	sih3i
331	Ne₂	Neon diatomic	ne2
332	C₃⁺	carbon trimer cation	c3+
333	C₃H₃	Propargyl radical	propargyl
334	C₃H₃^-	Propargyl anion	c3h3-
335	C₃H₃⁺	cyclopropenyl cation	cpr+
336	C₃H₃⁺	Propargyl cation	c3h3+
337	Zn(CH₃)₂	dimethyl zinc	dmz
338	SiH₂(CH₃)₂	dimethylsilane	dms
339	CuCN	Copper cyanide	cucn
340	N₃^-	azide anion	n3-
341	HCNN	diazomethyl radical	hcnn
342	CH₂N₂	diazirine	ch2n2
343	CH₂NN	diazomethane	ch2nn
344	CH₃CN⁺	Acetonitrile cation	ch3cn+
345	CH₃NC	methyl isocyanide	ch3nc
346	NHCHNH₂	aminomethanimine	cn2h4
347	C₂H₅N	Aziridine	c2h5n
348	CH₂CHNH₂	aminoethene	aminoethene
349	CH₂NCH₃	N-methylmethanimine	nmm
350	NH₂BHNH₂	diaminoborane	nh2bhnh2
351	CH₃NHCH₃	Dimethylamine	ch3nhch3
352	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
353	CNO^-	fulminate	cno-
354	NCO^-	cyanate	nco-
355	SCN	thiocyanato radical	scn
356	SCN^-	thiocyanide anion	scn-
357	BO₂	Boron dioxide	bo2
358	BO₂^-	Boron dioxide anion	bo2-
359	BO₂⁺	Boron dioxide cation	bo2+
360	N₂O⁺	Nitrous oxide cation	n2o+
361	CO₂^-	Carbon dioxide anion	co2-
362	OCS⁺	Carbonyl sulfide cation	cos+
363	SiO₂	silicon dioxide	sio2
364	CS₂⁺	Carbon disulfide cation	cs2+
365	SCTe	Carbon sulfide Telluride	scte
366	NO₂^-	Nitrogen dioxide anion	no2-
367	PO₂	Phosphorus dioxide	po2
368	PO₂^-	Phosphorus dioxide anion	po2-
369	PO₂⁺	Phosphorus dioxide cation	po2+
370	O₃^-	Ozone anion	o3-
371	O₃⁺	Ozone cation	o3+
372	SO₂^-	Sulfur dioxide anion	so2-
373	SO₂⁺	Sulfur dioxide cation	so2+
374	TeO₂	Tellurium Dioxide	teo2
375	CS₂H⁺	Carbon disulfide, protonated	cs2h+
376	HNCO	Isocyanic acid	hnco
377	HOCN	cyanic acid	hocn
378	HCO₂^-	formate anion	hco2-
379	HNNO	nitrosoazane	hnno
380	HOCO⁺	Hydrocarboxyl cation	hoco+
381	HNO₂	Nitrous acid	hno2
382	HNO₂⁺	nitrous acid cation	hno2+
383	CH₂CO⁺	Ketene cation	ch2co+
384	HCCOH	ethynol	hccoh
385	CH₂O₂	Dioxirane	diox
386	CH₂CHO	Vinyloxy radical	ch2cho
387	CH₃CO	Acetyl radical	ch3co
388	CH₃CO^-	Acetyl anion	ch3co-
389	CH₃CO⁺	acetyl cation	ch3co+
390	CH₂OOH	CH2OOH radical	ch2ooh
391	CH₃OO	methylperoxy radical	ch3oo
392	CH₃OO^-	methylperoxy anion	ch3oo-
393	CH₃OO⁺	methylperoxy cation	ch3oo+
394	CH₂CHOH	ethenol	ch2choh
395	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
396	CH₃OOH	Methyl peroxide	ch3ooh
397	H₂OH₂CO	water formaldehyde dimer	h2oh2co
398	CH₃CH₂O	Ethoxy radical	ethoxy
399	CH₃OCH₂	methoxymethyl radical	ch3och2
400	CH₃OHH₂O	methanol water dimer	ch3ohh2o
401	H₂OCH₃OH	water methanol dimer	h2och3oh
402	ZnF₂	Zinc difluoride	znf2
403	FCN	Cyanogen fluoride	fcn
404	ClCN	chlorocyanogen	clcn
405	ICN	Cyanogen iodide	icn
406	MgCl₂	Magnesium dichloride	mgcl2
407	ZnCl₂	Zinc dichloride	zncl2
408	CaF₂	Calcium difluoride	caf2
409	BrNO	Nitrosyl bromide	brno
410	INO	Nitrosyl iodide	ino
411	CF₂^-	Difluoromethylene anion	cf2-
412	CF₂⁺	Difluoromethylene cation	cf2+
413	CCl₂	dichloromethylene	ccl2
414	CCl₂^-	dichloromethylene anion	ccl2-
415	CCl₂⁺	dichloromethylene cation	ccl2+
416	SiCl₂	Dichlorosilylene	sicl2
417	FOO	Dioxygen monofluoride radical	foo
418	ClOO	chloroperoxy radical	cloo
419	ClOO⁺	chloroperoxy cation	cloo+
420	OClO⁺	Chlorine dioxide cation	oclo+
421	ClS₂	Sulfur chloride	cls2
422	OBrO	Bromine dioxide radical	obro
423	NF₂	Difluoroamino radical	nf2
424	NF₂⁺	Difluoroamino cation	nf2+
425	F₂O	Difluorine monoxide	f2o
426	SF₂⁺	sulfur difluoride cation	sf2+
427	Cl₂O	Dichlorine monoxide	cl2o
428	BrOCl	Bromine hypochlorite	brocl
429	BrOBr	Bromine oxide	brobr
430	I₃^-	triiodide	i3-
431	HCCF⁺	fluoroacetylene cation	hccf+
432	HFCO	formyl fluoride	hfco
433	COHCl	Formyl chloride	cohcl
434	COHBr	Formyl bromide	cohbr
435	BHF₂	Difluoroborane	bhf2
436	BHCl₂	Borane, dichloro-	bhcl2
437	HOClO	Chlorous acid	hoclo
438	CH₂FCl	fluorochloromethane	ch2fcl
439	CH₂FI	fluoroiodomethane	ch2fi
440	CH₂ClI	chloroiodomethane	ch2cli
441	CH₂BrI	bromoiodomethane	ch2bri
442	CH₂I₂	Diiodomethane	ch2i2
443	CH₂CHF⁺	fluoroethene cation	ch2chf+
444	C₂H₃Cl	Ethene, chloro-	ch2chcl
445	C₂H₃Br	vinyl bromide	c2h3br
446	C₂H₃I	Vinyl iodide	c2h3i
447	CH₃OCl	methyl hypochlorite	ch3ocl
448	C₂H₅F	fluoroethane	c2h5f
449	CH₃CH₂Cl	Ethyl chloride	c2h5cl
450	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
451	C₂H₅I	Ethyl iodide	c2h5i
452	XeF₂	Xenon difluoride	xef2
453	C₄⁺	Carbon tetramer cation	c4+
454	C₂H₃CCH	1-Buten-3-yne	c2h3cch
455	H₂CCCCH₂	Butatriene	h2cccch2
456	C₄H₆	Cyclobutene	c822355
457	C₄H₆	Methylenecyclopropane	c6142730
458	CH₂CCHCH₃	1,2-Butadiene	butad12
459	CH₃CCCH₃	2-Butyne	c503173
460	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
461	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
462	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
463	B(CH₃)₃	trimethylborane	bme3
464	Al(CH₃)₃	trimethyl aluminum	tma
465	C(CH₃)₃	Tert-butyl radical	tbutyl
466	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
467	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
468	CH₃CH(CH₃)CH₃	Isobutane	isobutane
469	SiH(CH₃)₃	trimethylsilane	trimsi
470	C₂N₂⁺	Cyanogen cation	c2n2+
471	P₄	Phosphorus tetramer	p4
472	HCCCN	Cyanoacetylene	hcccn
473	C₃H₃N	acrylonitrile	ch2chcn
474	C₃H₇N	Cyclopropylamine	cpram
475	C₃H₇N	Azetidine	azet
476	C₂H₈N₂	Ethylenediamine	ethdiam
477	CH₃NHNHCH₃	dimethyl hydrazine	dmh
478	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
479	N(CH₃)₃	Trimethylamine	trimeam
480	As(CH₃)₃	trimethyl arsine	tmas
481	Li₂O₂	dilithium dioxide	li2o2
482	B₂O₂	Diboron dioxide	b2o2
483	CO₃^--	carbonate	co3--
484	NO₃	Nitrogen trioxide	no3
485	SO₃^-	Sulfur trioxide anion	so3-
486	SO₃⁺	Sulfur trioxide cation	so3+
487	TeO₃	Tellurium trioxide	teo3
488	HCO₃^-	bicarbonate anion	hco3-
489	HSO₃	Hydroxysulfonyl radical	hso3
490	C₂H₂CO	cyclopropenone	c2h2co
491	HCCCHO	2-propynal	hcccho
492	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
493	H₂CO₃	Carbonic acid	h2co3
494	H₂CS₃	thiocarbonic acid	h2cs3
495	CH₃COO^-	acetate anion	ch3coo-
496	CH₃ONO	Methyl nitrite	ch3ono
497	H₃BO₃	Boric acid	h3bo3
498	C₃H₄O	2-Propyn-1-ol	c107197
499	C₃H₄O	allenol	c9000071
500	C₃H₄O	Cyclopropanone	cpone

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+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

100

Ar^-

Argon atom anion

ar-

101

Ar⁺

Argon atom cation

ar+

102

Iron atom

103

Xenon atom

104

NeH⁺

neon hydrogen cation

neh+

105

XeH⁺

Xenon, protonated

xeh+

106

Cobalt atom

cobalt

107

Nickel atom

108

Li₂^-

lithium diatomic anion

li2-

109

NaLi^-

lithium sodium anion

lina-

110

NaLi⁺

lithium sodium cation

lina+

111

Cu₂

Copper diatomic

cu2

112

Be₂^-

Beryllium diatomic anion

be2-

113

Be₂⁺

Beryllium diatomic cation

be2+

114

Mg₂^-

magnesium diatomic anion

mg2-

115

Mg₂⁺

magnesium diatomic cation

mg2+

116

B₂^-

Boron diatomic anion

b2-

117

Al₂

Aluminum diatomic

al2

118

Al₂^-

aluminum diatomic anion

al2-

119

Al₂⁺

aluminum diatomic cation

al2+

120

BC^-

boron monocarbide anion

bc-

121

BC⁺

boron monocarbide cation

bc+

122

C₂^-

carbon diatomic anion

c2-

123

SiC^-

silicon monocarbide anion

sic-

124

SiC⁺

silicon monocarbide cation

sic+

125

Si₂

Silicon diatomic

si2

126

Si₂^-

silcon diatomic anion

si2-

127

Si₂⁺

silcon diatomic cation

si2+

128

C₂H⁺

Ethynyl cation

c2h+

129

ZnCH₂

Zinc methylene

znch2

130

CCH₂

vinylidene

131

CuCH₃

monomethyl copper

cuch3

132

ZnCH₃

Zinc monomethyl

znch3

133

CH₃CH

methylmethylene

ch3ch

134

CH₂SiH₂

silaethylene

ch2sih2

135

C₂H₅⁺

Ethyl cation

c2h5+

136

CH₃SiH₃

methyl silane

ch3sih3

137

GeH₃CH₃

methyl germane

geh3ch3

138

LiN⁺

Lithium Nitride cation

lin+

139

BeN^-

Beryllium mononitride anion

ben-

140

BN^-

boron nitride anion

bn-

141

AlN^-

aluminum mononitride anion

aln-

142

AlN⁺

aluminum mononitride cation

aln+

143

BN⁺

boron nitride cation

bn+

144

AlN

Aluminum nitride

aln

145

CN⁺

Cyano cation

cn+

146

Carbon monophosphide

147

CP^-

carbon monophosphide anion

cp-

148

CP⁺

carbon monophosphide cation

cp+

149

SiN

Silicon nitride

sin

150

SiN^-

silicon mononitride anion

sin-

151

SiN⁺

silicon mononitride cation

sin+

152

SiP^-

Silicon monophosphide anion

sip-

153

SiP⁺

Silicon monophosphide cation

sip+

154

TiN

Titanium mononitride

tin

155

PN^-

phosphorus nitride anion

pn-

156

PN⁺

phosphorus nitride cation

pn+

157

P₂^-

phosphorus diatomic anion

p2-

158

P₂⁺

phosphorus diatomic cation

p2+

159

SbN

Antimony nitride

sbn

160

As₂

Arsenic diatomic

as2

161

HNB

hydrogen nitrogen boron

hnb

162

HNC

hydrogen isocyanide

hnc

163

HCN^-

Hydrogen cyanide anion

hcn-

164

HCP

Phosphaethyne

hcp

165

NNH

Dinitrogen monohydride

nnh

166

HPO

Hydrogen phosphorus oxide

hpo

167

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

168

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

169

H₂CN⁺

hydrocyanonium cation

h2cn+

170

HCNH⁺

N-protonated HCN

hcnh+

171

P₂H₄

Diphosphine

p2h4

172

CH₃PH₂

Methyl phosphine

ch3ph2

173

CH₃NH₃⁺

protonated methylamine

ch3nh3+

174

LiO^-

lithium oxide anion

lio-

175

LiO⁺

lithium oxide cation

lio+

176

NaO^-

sodium oxide anion

nao-

177

NaO⁺

sodium oxide cation

nao+

178

CuO

Copper Monoxide

cuo

179

BeO^-

Beryllium monoxide anion

beo-

180

BeS

beryllium sulfide

bes

181

MgO

magnesium oxide

mgo

182

MgO^-

magnesium oxide anion

mgo-

183

MgO⁺

magnesium oxide cation

mgo+

184

MgS

magnesium sulfide

mgs

185

MgS^-

magnesium sulfide anion

mgs-

186

MgS⁺

magnesium sulfide cation

mgs+

187

ZnO

zinc monoxide

zno

188

ZnS

Zinc sulfide

zns

189

BeS^-

Beryllium monosulfide anion

bes-

190

BeS⁺

Beryllium monosulfide cation

bes+

191

BO^-

boron monoxide anion

bo-

192

AlO

Aluminum monoxide

alo

193

AlO^-

Aluminum monoxide anion

alo-

194

AlO⁺

aluminum monoxide cation

alo+

195

boron sulfide

196

BS^-

boron monosulfide anion

bs-

197

BS⁺

boron monosulfide cation

bs+

198

AlS

Aluminum sulfide

als

199

AlS^-

aluminum monosulfide anion

als-

200

AlS⁺

aluminum monosulfide cation

als+

201

BO⁺

boron monoxide cation

bo+

202

carbon monosulfide

203

CS^-

carbon monosulfide anion

cs-

204

CS⁺

carbon monosulfide cation

cs+

205

SiO^-

silicon monoxide anion

sio-

206

SiO⁺

silicon monoxide cation

sio+

207

SiS^-

silicon monosulfide anion

sis-

208

SiS⁺

silicon monosulfide cation

sis+

209

CSe^-

Carbon monoselenide anion

cse-

210

CSe⁺

Carbon monoselenide cation

cse+

211

NS⁺

nitrogen sulfide cation

ns+

212

PO^-

phosphorus monoxide anion

po-

213

PO⁺

phosphorus monoxide cation

po+

214

PS^-

phosphorus monosulfide anion

ps-

215

PS⁺

phosphorus monosulfide cation

ps+

216

AsO

Arsenic monoxide

aso

217

SO^-

sulfur monoxide anion

so-

218

S₂^-

sulfur diatomic anion

s2-

219

S₂⁺

sulfur diatomic cation

s2+

220

SeO^-

selenium monoxide anion

seo-

221

SeO⁺

selenium monoxide cation

seo+

222

SeS

Selenium monosulfide

ses

223

SeS^-

selenium monosulfide anion

ses-

224

SeS⁺

selenium monosulfide cation

ses+

225

TeO

Tellurium monoxide

teo

226

Se₂^-

selenium diatomic anion

se2-

227

Se₂⁺

selenium diatomic cation

se2+

228

Te₂

Tellurium diatomic

te2

229

NaOH

sodium hydroxide

naoh

230

MgOH

magnesium hydroxide

mgoh

231

CaOH

Calcium monohydroxide

caoh

232

HCS

Thioformyl radical

hcs

233

HCS^-

Thioformyl anion

hcs-

234

HCS⁺

Thioformyl cation

hcs+

235

HNO^-

Nitrosyl hydride anion

hno-

236

HNS

Sulfur imide

hns

237

HNS^-

Sulfur imide anion

hns-

238

HO₂^-

Hydroperoxy anion

ho2-

239

CH₃O

Methoxy radical

ch3o

240

CH₃S

thiomethoxy

ch3s

241

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

242

CH₃SeH

Methane selenol

ch3seh

243

H₂ONH₃

Water Ammonia Dimer

h2onh3

244

LiCl^-

lithium chloride anion

licl-

245

LiCl⁺

lithium chloride cation

licl+

246

NaF^-

sodium fluoride anion

naf-

247

Potassium Fluoride

248

NaCl^-

sodium chloride anion

nacl-

249

NaCl⁺

sodium chloride cation

nacl+

250

KCl

Potassium Chloride

kcl

251

CuF

Copper monofluoride

cuf

252

LiBr^-

lithium bromide anion

libr-

253

LiBr⁺

lithium bromide cation

libr+

254

CuCl

Copper monochloride

cucl

255

NaBr

Sodium Bromide

nabr

256

NaBr^-

sodium bromide anion

nabr-

257

NaBr⁺

sodium bromide cation

nabr+

258

KBr

Potassium Bromide

kbr

259

LiI

Lithium Iodide

lii

260

NaI

Sodium Iodide

nai

261

Potassium Iodide

262

LiF^-

lithium fluoride anion

lif-

263

BeF

Beryllium monofluoride

bef

264

BeF⁺

Beryllium monofluoride cation

bef+

265

BeCl

beryllium monochloride

becl

266

MgF

Magnesium monofluoride

mgf

267

MgF^-

magnesium fluoride anion

mgf-

268

CaF

Calcium monofluoride

caf

269

MgCl

magnesium monochloride

mgcl

270

MgCl^-

magnesium monochloride anion

mgcl-

271

MgCl⁺

magnesium monochloride cation

mgcl+

272

CaCl

calcium monochloride

cacl

273

ZnF^-

Zinc monofluoride anion

znf-

274

ZnF⁺

Zinc monofluoride cation

znf+

275

ZnCl

Zinc monochloride

zncl

276

BeCl^-

beryllium monochloride anion

becl-

277

BeCl⁺

beryllium monochloride cation

becl+

278

BF^-

Boron monofluoride anion

bf-

279

BF⁺

Boron monofluoride cation

bf+

280

AlF^-

Aluminum monofluoride anion

alf-

281

AlF⁺

Aluminum monofluoride cation

alf+

282

BCl

boron monochloride

bcl

283

BCl^-

boron monochloride anion

bcl-

284

BCl⁺

boron monochloride cation

bcl+

285

AlCl^-

aluminum monochloride anion

alcl-

286

AlCl⁺

aluminum monochloride cation

alcl+

287

AlI

Aluminum monoiodide

ali

288

CF^-

carbon monofluoride anion

cf-

289

CF⁺

carbon monofluoride cation

cf+

290

CCl

carbon monochloride

ccl

291

CCl^-

carbon monochloride anion

ccl-

292

CCl⁺

carbon monochloride cation

ccl+

293

SiCl^-

silicon monochloride anion

sicl-

294

SiCl⁺

silicon monochloride cation

sicl+

295

nitrogen fluoride

296

NF^-

nitrogen monofluorine anion

nf-

297

NF⁺

nitrogen monofluoirde cation

nf+

298

NCl^-

nitrogen monochloride anion

ncl-

299

NCl⁺

nitrogen monochloride cation

ncl+

300

phosphorus monofluoride

301

PF^-

phosphorus monofluoride anion

pf-

302

PF⁺

phosphorus monofluoride cation

pf+

303

PCl

phosphorus chloride

pcl

304

PCl^-

phosphorus monochloride anion

pcl-

305

PCl⁺

phosphorus monochloride cation

pcl+

306

SbF

Antimony monofluoride

sbf

307

SbCl

Antimony monochloride

sbcl

308

FO^-

flourine oxide anion

fo-

309

FO⁺

fluorine monoxide cation

fo+

310

ClO^-

chlorine monoxide anion

clo-

311

SF^-

sulfur monofluoride anion

sf-

312

SCl^-

sulfur monochloride anion

scl-

313

Iodine monoxide

314

ClF^-

clorine monofluoride anion

clf-

315

BrF^-

bromine fluoride anion

brf-

316

BrF⁺

bromine fluoride cation

brf+

317

BrCl^-

bromine chloride anion

brcl-

318

BrCl⁺

bromine chloride cation

brcl+

319

Iodine monofluoride

320

ICl

Iodine monochloride

icl

321

IBr

Iodine monobromide

ibr

322

I₂

Iodine diatomic

323

I₂⁺

Iodine diatomic cation

i2+

324

DOCl

Hypochlorous acid-d

docl

325

HOI

Hypoiodous acid

hoi

326

FHF

Hydrogen difluoride

fhf

327

NH₂F

monofluoroamine

nh2f

328

H₂F₂

Hydrogen fluoride dimer

h2f2

329

CH₃I

methyl iodide

ch3i

330

SiH₃I

Silyl Iodide

sih3i

331

Ne₂

Neon diatomic

ne2

332

C₃⁺

carbon trimer cation

c3+

333

C₃H₃

Propargyl radical

propargyl

334

C₃H₃^-

Propargyl anion

c3h3-

335

C₃H₃⁺

cyclopropenyl cation

cpr+

336

C₃H₃⁺

Propargyl cation

c3h3+

337

Zn(CH₃)₂

dimethyl zinc

dmz

338

SiH₂(CH₃)₂

dimethylsilane

dms

339

CuCN

Copper cyanide

cucn

340

N₃^-

azide anion

n3-

341

HCNN

diazomethyl radical

hcnn

342

CH₂N₂

diazirine

ch2n2

343

CH₂NN

diazomethane

ch2nn

344

CH₃CN⁺

Acetonitrile cation

ch3cn+

345

CH₃NC

methyl isocyanide

ch3nc

346

NHCHNH₂

aminomethanimine

cn2h4

347

C₂H₅N

Aziridine

c2h5n

348

CH₂CHNH₂

aminoethene

349

CH₂NCH₃

N-methylmethanimine

nmm

350

NH₂BHNH₂

diaminoborane

nh2bhnh2

351

CH₃NHCH₃

Dimethylamine

ch3nhch3

352

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

353

CNO^-

fulminate

cno-

354

NCO^-

cyanate

nco-

355

SCN

thiocyanato radical

scn

356

SCN^-

thiocyanide anion

scn-

357

BO₂

Boron dioxide

bo2

358

BO₂^-

Boron dioxide anion

bo2-

359

BO₂⁺

Boron dioxide cation

bo2+

360

N₂O⁺

Nitrous oxide cation

n2o+

361

CO₂^-

Carbon dioxide anion

co2-

362

OCS⁺

Carbonyl sulfide cation

cos+

363

SiO₂

silicon dioxide

sio2

364

CS₂⁺

Carbon disulfide cation

cs2+

365

SCTe

Carbon sulfide Telluride

scte

366

NO₂^-

Nitrogen dioxide anion

no2-

367

PO₂

Phosphorus dioxide

po2

368

PO₂^-

Phosphorus dioxide anion

po2-

369

PO₂⁺

Phosphorus dioxide cation

po2+

370

O₃^-

Ozone anion

o3-

371

O₃⁺

Ozone cation

o3+

372

SO₂^-

Sulfur dioxide anion

so2-

373

SO₂⁺

Sulfur dioxide cation

so2+

374

TeO₂

Tellurium Dioxide

teo2

375

CS₂H⁺

Carbon disulfide, protonated

cs2h+

376

HNCO

Isocyanic acid

hnco

377

HOCN

cyanic acid

hocn

378

HCO₂^-

formate anion

hco2-

379

HNNO

nitrosoazane

hnno

380

HOCO⁺

Hydrocarboxyl cation

hoco+

381

HNO₂

Nitrous acid

hno2

382

HNO₂⁺

nitrous acid cation

hno2+

383

CH₂CO⁺

Ketene cation

ch2co+

384

HCCOH

ethynol

hccoh

385

CH₂O₂

Dioxirane

diox

386

CH₂CHO

Vinyloxy radical

ch2cho

387

CH₃CO

Acetyl radical

ch3co

388

CH₃CO^-

Acetyl anion

ch3co-

389

CH₃CO⁺

acetyl cation

ch3co+

390

CH₂OOH

CH2OOH radical

ch2ooh

391

CH₃OO

methylperoxy radical

ch3oo

392

CH₃OO^-

methylperoxy anion

ch3oo-

393

CH₃OO⁺

methylperoxy cation

ch3oo+

394

CH₂CHOH

ethenol

ch2choh

395

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

396

CH₃OOH

Methyl peroxide

ch3ooh

397

H₂OH₂CO

water formaldehyde dimer

h2oh2co

398

CH₃CH₂O

Ethoxy radical

ethoxy

399

CH₃OCH₂

methoxymethyl radical

ch3och2

400

CH₃OHH₂O

methanol water dimer

ch3ohh2o

401

H₂OCH₃OH

water methanol dimer

h2och3oh

402

ZnF₂

Zinc difluoride

znf2

403

FCN

Cyanogen fluoride

fcn

404

ClCN

chlorocyanogen

clcn

405

ICN

Cyanogen iodide

icn

406

MgCl₂

Magnesium dichloride

mgcl2

407

ZnCl₂

Zinc dichloride

zncl2

408

CaF₂

Calcium difluoride

caf2

409

BrNO

Nitrosyl bromide

brno

410

INO

Nitrosyl iodide

ino

411

CF₂^-

Difluoromethylene anion

cf2-

412

CF₂⁺

Difluoromethylene cation

cf2+

413

CCl₂

dichloromethylene

ccl2

414

CCl₂^-

dichloromethylene anion

ccl2-

415

CCl₂⁺

dichloromethylene cation

ccl2+

416

SiCl₂

Dichlorosilylene

sicl2

417

FOO

Dioxygen monofluoride radical

foo

418

ClOO

chloroperoxy radical

cloo

419

ClOO⁺

chloroperoxy cation

cloo+

420

OClO⁺

Chlorine dioxide cation

oclo+

421

ClS₂

Sulfur chloride

cls2

422

OBrO

Bromine dioxide radical

obro

423

NF₂

Difluoroamino radical

nf2

424

NF₂⁺

Difluoroamino cation

nf2+

425

F₂O

Difluorine monoxide

f2o

426

SF₂⁺

sulfur difluoride cation

sf2+

427

Cl₂O

Dichlorine monoxide

cl2o

428

BrOCl

Bromine hypochlorite

brocl

429

BrOBr

Bromine oxide

brobr

430

I₃^-

triiodide

i3-

431

HCCF⁺

fluoroacetylene cation

hccf+

432

HFCO

formyl fluoride

hfco

433

COHCl

Formyl chloride

cohcl

434

COHBr

Formyl bromide

cohbr

435

BHF₂

Difluoroborane

bhf2

436

BHCl₂

Borane, dichloro-

bhcl2

437

HOClO

Chlorous acid

hoclo

438

CH₂FCl

fluorochloromethane

ch2fcl

439

CH₂FI

fluoroiodomethane

ch2fi

440

CH₂ClI

chloroiodomethane

ch2cli

441

CH₂BrI

bromoiodomethane

ch2bri

442

CH₂I₂

Diiodomethane

ch2i2

443

CH₂CHF⁺

fluoroethene cation

ch2chf+

444

C₂H₃Cl

Ethene, chloro-

ch2chcl

445

C₂H₃Br

vinyl bromide

c2h3br

446

C₂H₃I

Vinyl iodide

c2h3i

447

CH₃OCl

methyl hypochlorite

ch3ocl

448

C₂H₅F

fluoroethane

c2h5f

449

CH₃CH₂Cl

Ethyl chloride

c2h5cl

450

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

451

C₂H₅I

Ethyl iodide

c2h5i

452

XeF₂

Xenon difluoride

xef2

453

C₄⁺

Carbon tetramer cation

c4+

454

C₂H₃CCH

1-Buten-3-yne

c2h3cch

455

H₂CCCCH₂

Butatriene

h2cccch2

456

C₄H₆

Cyclobutene

c822355

457

C₄H₆

Methylenecyclopropane

c6142730

458

CH₂CCHCH₃

1,2-Butadiene

butad12

459

CH₃CCCH₃

2-Butyne

c503173

460

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

461

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

462

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

463

B(CH₃)₃

trimethylborane

bme3

464

Al(CH₃)₃

trimethyl aluminum

tma

465

C(CH₃)₃

Tert-butyl radical

tbutyl

466

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

467

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

468

CH₃CH(CH₃)CH₃

Isobutane

isobutane

469

SiH(CH₃)₃

trimethylsilane

trimsi

470

C₂N₂⁺

Cyanogen cation

c2n2+

471

P₄

Phosphorus tetramer

472

HCCCN

Cyanoacetylene

hcccn

473

C₃H₃N

acrylonitrile

ch2chcn

474

C₃H₇N

Cyclopropylamine

cpram

475

C₃H₇N

Azetidine

azet

476

C₂H₈N₂

Ethylenediamine

ethdiam

477

CH₃NHNHCH₃

dimethyl hydrazine

dmh

478

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

479

N(CH₃)₃

Trimethylamine

trimeam

480

As(CH₃)₃

trimethyl arsine

tmas

481

Li₂O₂

dilithium dioxide

li2o2

482

B₂O₂

Diboron dioxide

b2o2

483

CO₃^--

carbonate

co3--

484

NO₃

Nitrogen trioxide

no3

485

SO₃^-

Sulfur trioxide anion

so3-

486

SO₃⁺

Sulfur trioxide cation

so3+

487

TeO₃

Tellurium trioxide

teo3

488

HCO₃^-

bicarbonate anion

hco3-

489

HSO₃

Hydroxysulfonyl radical

hso3

490

C₂H₂CO

cyclopropenone

c2h2co

491

HCCCHO

2-propynal

hcccho

492

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

493

H₂CO₃

Carbonic acid

h2co3

494

H₂CS₃

thiocarbonic acid

h2cs3

495

CH₃COO^-

acetate anion

ch3coo-

496

CH₃ONO

Methyl nitrite

ch3ono

497

H₃BO₃

Boric acid

h3bo3

498

C₃H₄O

2-Propyn-1-ol

c107197

499

C₃H₄O

allenol

c9000071

500

C₃H₄O

Cyclopropanone

cpone

501

C₃H₄O

Methylketene

c6004440

502

NH₂CONH₂⁺

Urea cation

urea+

503

NH₂CSNH₂

Thiourea

thiourea

504

C₂H₄O₂

1,3-dioxetane

c2h4o2

505

CH₃COOH

Acetic acid

ch3cooh

506

CH₃OCHO

methyl formate

ch3ocho

507

CHOCH₂OH

hydroxy acetaldehyde

haa

508

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

509

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

510

HCOOHH₂O

Formic acid water dimer

hcoohh2o

511

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

512

CH₃CONH₂

Acetamide

acetamide

513

C₂H₅OO

ethylperoxy radical

c2h5oo

514

C₃H₆O

Propylene oxide

prox

515

C₃H₆S

Thietane

thietane

516

C₃H₆S

Thiirane, methyl-

methiirane

517

C₂H₆O₂

1,2-Ethanediol

ethdiol

518

CH₃OOCH₃

dimethylperoxide

dmp

519

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

520

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

521

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

522

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

523

C₃H₇SH

1-Propanethiol

prsh

524

CH₃CHSHCH₃

2-Propanethiol

isoprsh

525

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

526

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

527

Na₂F₂

Sodium Fluoride Dimer

na2f2

528

Na₂Cl₂

Disodium dichloride

na2cl2

529

C₂F₂

difluoroacetylene

c2f2

530

C₂Cl₂

dichloroacetylene

c2cl2

531

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

532

ClNO₂

Nitryl chloride

clno2

533

BrONO

Bromine nitrite

brono

534

N₂F₂

(Z)-Difluorodiazene

n2f2_z

535

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

536

COFCl

Carbonic chloride fluoride

cofcl

537

CCl₂O

Phosgene

cl2co

538

COBr₂

Carbonic dibromide

cobr2

539

BF₃^-

Borane, trifluoro- anion

bf3-

540

AlF₂Cl

Aluminum chloride difluoride

alclf2

541

AlFCl₂

Aluminum dichloride fluoride

alcl2f

542

AlCl₃

Aluminum trichloride

alcl3

543

AlBr₃

Aluminum Bromide

albr3

544

ClO₃

Chlorine trioxide

clo3

545

ClO₃^-

chlorate anion

clo3-

546

BrO₃^-

Bromate anion

bro3-

547

CF₃

Trifluoromethyl radical

cf3

548

CCl₃

Trichloromethyl radical

ccl3

549

CCl₃^-

Trichloromethyl anion

ccl3-

550

CCl₃⁺

Trichloromethyl cation

ccl3+

551

SiCl₃

trichlorosilyl radical

sicl3

552

SiCl₃⁺

trichlorosilyl cation

sicl3+

553

FSSF

Difluorodisulfane

fssf

554

S₂F₂

Thio-thionyl fluoride

s2f2

555

SOCl₂

thionyl chloride

socl2

556

SeOCl₂

selenium oxychloride

seocl2

557

NF₃^-

Nitrogen trifluoride anion

nf3-

558

NF₃⁺

Nitrogen trifluoride cation

nf3+

559

PF₃

Phosphorus trifluoride

pf3

560

AsF₃

Arsenic trifluoride

asf3

561

PCl₃

Phosphorus trichloride

pcl3

562

SbF₃

Antimony Trifluoride

sbf3

563

SbCl₃

Antimony Trichloride

sbcl3

564

AsBr₃

Arsenic tribromide

asbr3

565

NI₃

Nitrogen triiodide

ni3

566

PI₃

Phosphorus triiodide

pi3

567

ClSSCl

Disulfur dichloride

s2cl2

568

BrF₃

Bromine trifluoride

brf3

569

IF₃

iodone trifluoride

if3

570

CHF₂Cl

difluorochloromethane

chf2cl

571

CHFCl₂

fluorodichloromethane

chfcl2

572

SiHCl₃

Trichlorosilane

sihcl3

573

CHF₂I

difluoroiodomethane

chf2i

574

CHFClI

fluorochloroiodomethane

chfcli

575

CHCl₂I

dichloroiodomethane

chcl2i

576

CHClBr₂

Methane, dibromochloro-

chclbr2

577

CHBr₃

bromoform

chbr3

578

CHI₃

Iodoform

chi3

579

C₂H₂F₂

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

c2h2f2e

580

C₂H₂F₂

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

c2h2f2z

581

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

582

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

583

CHClCHCl

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

chclchcle

584

CHClCHCl

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

chclchclz

585

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

586

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

587

CH₃COF

Acetyl fluoride

ch3cof

588

CH₂ClCHO

chloroacetaldehyde

ch2clcho

589

CH₃COCl

Acetyl Chloride

ch3cocl

590

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

591

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

592

CH₂CFCH₃

2-fluoropropene

2fpro

593

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

594

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

595

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

596

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

597

CH₃CH₂CH₂Br

n-propyl bromide

prbr

598

CH₃CHBrCH₃

i-propyl bromide

iprbr

599

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

600

C₅H₅^-

cylopentadienyl anion

c5h5-

601

C₅H₆

1,3-Cyclopentadiene

c542927

602

C₅H₆

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

c78808

603

C₅H₆

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

c2004695

604

C₅H₆

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

c1574409

605

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

606

C₅H₆

Cyclopropylacetylene

c6746947

607

C₅H₇

1,3-pentadienyl radical

pdyl

608

C₅H₇

cyclopentenyl radical

cpyl

609

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

610

C₅H₈

1,2-Pentadiene

c591957

611

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

612

C₅H₈

1,3-Pentadiene, (E)-

c2004708

613

C₅H₈

1,4-Pentadiene

c591935

614

C₅H₈

2,3-Pentadiene

c591968

615

C₅H₈

Cyclobutane, methylene-

c1120565

616

C₅H₈

Cyclopentene

c142290

617

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

618

C₅H₁₀

1-Butene, 2-methyl-

c563462

619

C₅H₁₀

2-Butene, 2-methyl-

c513359

620

C₅H₁₀

2-Pentene, (E)-

c646048

621

C₅H₁₀

2-Pentene, (Z)-

c627203

622

C₅H₁₀

Cyclopentane

c287923

623

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

624

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

625

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

626

C₅H₁₂

Butane, 2-methyl-

buta2

627

C₅H₁₂

Pentane

pentane

628

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

629

Si(CH₃)₄

tetramethylsilane

tms

630

N₂O₃

Dinitrogen trioxide

n2o3

631

C₃H₂N₂

Malononitrile

c3h2n2

632

C₂H₃N₃

1H-1,2,4-Triazole

c288880

633

C₃H₄N₂

1H-Pyrazole

1hpyraz

634

C₄H₅N

(E)-2-Butenenitrile

c627269

635

C₄H₅N

(Z)-2-Butenenitrile

c1190767

636

C₄H₅N

2H-pyrrole

pyrrole2

637

C₄H₅N

3H-pyrrole

pyrrole3

638

C₄H₅N

Cyclopropanecarbonitrile

c5500210

639

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

640

C₃H₆N₂

3-Aminopropionitrile

c151188

641

C₅H₈

Bicyclo[2.1.0]pentane

c185944

642

C₅H₈

Spiropentane

c157404

643

C₄H₉N

Cyclobutylamine

cbam

644

C₄H₉N

Pyrrolidine

pyrrolidine

645

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

646

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

647

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

648

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

649

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

650

C₃O₂⁺

Carbon suboxide cation

c3o2+

651

CaCO₃

Calcium Carbonate

caco3

652

PO₄^---

phosphate

po4---

653

SO₄^--

sulfate

so4--

654

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

655

H₂SO₄

Sulfuric acid

h2so4

656

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

657

CH₃NO₃

Methyl nitrate

ch3no3

658

C₄H₄O⁺

Furan cation

furan+

659

C₄H₄S

Thiophene

furans

660

C₃H₄O₂

β–Propiolactone

beta

661

C₃H₄O₂

2-Propenoic acid

propenoic2

662

C₃H₄O₂

propanedial

663

C₃H₄O₂

propenalol

664

C₂H₄O₃

trioxolane124

triox

665

HOCH₂COOH

Hydroxyacetic acid

hac

666

CH₂CHCONH₂

Acrylamide

c79061

667

CH₅N₃S

Hydrazinecarbothioamide

c79196

668

H₂NCH₂COOH

Glycine

glycine

669

C₄H₆O

cis-2-butenal

butenal2c

670

C₄H₆O

Cyclobutanone

cbutone

671

C₄H₆O

Furan, 2,3-dihydro-

furan23h

672

C₄H₆O

Furan, 2,5-dihydro-

furan25h

673

CHOCHCHCH₃

2-Butenal

butenal2

674

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

675

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

676

C₂H₆N₂O

Urea, methyl-

c598505

677

C₃H₆O₂

1,3-Dioxolane

dioxolane

678

CH₃COOCH₃

methyl acetate

aame

679

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

680

C₃H₇NO

dimethylformamide

dmf

681

C₃H₇NO

Propanamide

propanam

682

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

683

C₄H₈O

Cyclobutanol

c2919235

684

C₄H₈O

Furan, tetrahydro-

thf

685

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

686

CH₃COCH₂CH₃

2-Butanone

buta2one

687

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

688

CHOCH₂CH₂CH₃

Butanal

butanal

689

C₃H₈O₂

1,3-Propanediol

c504632

690

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

691

C₃H₈O₂

Methane, dimethoxy-

c109875

692

C₃H₈O₂

Propylene glycol

c57556

693

C₃H₈S₂

1,3-Propanedithiol

c109808

694

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

695

C₄H₁₀O

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

butanol2

696

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

697

C₄H₁₀O

Propane, 2-methoxy-

c598538

698

C₄H₁₀O⁺

1-Butanol cation

butanol1+

699

C₂H₅SC₂H₅

Diethyl sulfide

etset

700

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

701

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

702

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

703

FNO₃

Fluorine nitrate

fno3

704

TiCl₄

Titanium tetrachloride

ticl4

705

ClO₄^-

perchlorate anion

clo4-

706

BF₄^-

tetrafluoroboron anion

bf4-

707

ClFO₃

Perchloryl fluoride

clfo3

708

SO₂Cl₂

Sulfuryl chloride

so2cl2

709

F₃NO

Nitrogen trifluoride oxide

f3no

710

F₃PO

Phosphoryl fluoride

pf3o

711

Cl₃PO

Phosphoryl chloride

pcl3o

712

CF₄

Carbon tetrafluoride

cf4

713

SiF₄

Silicon tetrafluoride

sif4

714

CFCl₃

Trichloromonofluoromethane

cfcl3

715

CCl₄⁺

Carbon tetrachloride cation

ccl4+

716

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

717

SiCl₄

Silane, tetrachloro-

sicl4

718

CF₃I

trifluoroiodomethane

cf3i

719

CBrCl₃

Methane, bromotrichloro-

cbrcl3

720

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

721

GeCl₄

Germanium Tetrachloride

gecl4

722

CCl₃I

trichloroiodomethane

ccl3i

723

CFClBrI

fluorochlorobromoiodomethane

cfclbri

724

CF₂I₂

difluorodiiodomethane

cf2i2

725

CCl₂I₂

dichlorodiiodomethane

ccl2i2

726

CBr₃I

tribromoiododmethane

cbr3i

727

CI₄

tetraiodomethane

ci4

728

SiI₄

silicon tetraiodide

sii4

729

C₂HF₃

Trifluoroethylene

c2hf3

730

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

731

CHClCCl₂

Trichloroethylene

chclccl2

732

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

733

HSO₃F

Fluorosulfonic acid

hso3f

734

CHClCCHCl

1,3-dichloroallene

chclcchcl

735

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

736

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

737

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

738

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

739

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

740

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

741

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

742

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

743

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

744

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

745

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

746

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

747

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

748

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

749

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

750

CH₃CClCHCH₃

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

bute2cl2e

751

CH₃CClCHCH₃

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

bute2cl2z

752

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

753

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

754

C₄H₉F

1-fluorobutane

butaf1

755

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

756

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

757

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

758

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

759

XeF₄

Xenon tetrafluoride

xef4

760

C₆H₄

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

c6h4e

761

C₆H₄

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

c6h4z

762

C₆H₄

Benzyne

benzyne

763

C₆H₅

phenyl

764

C₆H₆

2,4-Hexadiyne

hexadiyne

765

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

766

C₆H₆⁺

Benzene cation

c6h6+

767

C₆H₈

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

c821078

768

C₆H₈

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

hexatri135

769

C₆H₈

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

hetr234c

770

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

771

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

772

C₆H₈

3-Methylenecyclopentene

c930267

773

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

774

C₆H₈

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

c30830207

775

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

776

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

777

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

778

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

779

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

780

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

781

C₆H₁₀

1-Hexyne

hexyne1

782

C₆H₁₀

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

hexdi24ee

783

C₆H₁₀

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

hexdi24ez

784

C₆H₁₀

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

hexdi24zz

785

C₆H₁₀

2-Hexyne

c764352

786

C₆H₁₀

cyclohexene

787

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

788

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

789

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

790

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

791

C₆H₁₂

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

dmcb12t

792

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

793

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

794

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

795

C₆H₁₂

3-methylenepentane

c760214

796

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

797

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

798

C₆H₁₂

Cyclohexane

cyclohexane

799

C₆H₁₂

Cyclopentane, methyl-

c96377

800

C₆H₁₂

Ethylcyclobutane

c4806615

801

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

802

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

803

C₆H₁₄

Hexane

hexane

804

C₆H₁₄

Pentane, 2-methyl-

penta2

805

C₆H₁₄

Pentane, 3-methyl-

penta3

806

C₄N₂

2-Butynedinitrile

c4n2

807

C₂H₂N₄

sym-tetrazine

ttz

808

C₃H₃N₃

1,3,5-Triazine

triazine135

809

CH₃N₅

5-Aminotetrazole

c4418615

810

C₄H₄N₂

1,3-Diazine

diazine13

811

C₄H₄N₂

Pyrazine

pyrazine

812

C₄H₄N₂

Pyridazine

pyridazine

813

C₄H₄N₂

Succinonitrile

c110612

814

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

815

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

816

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

817

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

818

C₅H₅N

E-2,4-pentadienenitrile

bdcn

819

C₅H₅N

Pyridine

pyridine

820

B₃N₃H₆

borazine

821

C₆H₆

Fulvene

fulvene

822

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

823

C₅H₇N

(E)-2-Pentenenitrile

c26294984

824

C₅H₇N

(E)-3-Pentenenitrile

c16529661

825

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

826

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

827

C₅H₇N

Cyclobutanecarbonitrile

c4426113

828

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

829

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

830

C₅H₉N

Pentanenitrile

c110598

831

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

832

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

833

C₅H₁₁N

Cyclopentanamine

cypentam

834

C₅H₁₁N

Piperidine

piper

835

C₄H₁₂N₂

1,2-Butanediamine

c4426486

836

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

837

Li₂CO₃

Lithium Carbonate

li2co3

838

C₂O₄^--

oxalate anion

c2o4

839

C₂H₃NO₃

Oxamic acid

oxamic

840

C₄H₄O₂

2(5H)-Furanone

furanone

841

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

842

C₂H₄N₂O₂

Oxalamide

oxalamide

843

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

844

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

845

C₄H₅NO

3-Methylisoxazole

isox3m

846

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

847

C₄H₅NS

4-Methylthiazole

c693958

848

C₅H₆S

Thiophene, 2-methyl-

c554143

849

C₅H₆S

Thiophene, 3-methyl-

c616444

850

C₄H₆O₂

2,3-Butanedione

c431038

851

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

852

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

853

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

854

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

855

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

856

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

857

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

858

C₄H₆OS

Vinyl sulfoxide

c1115157

859

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

860

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

861

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

862

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

863

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

864

C₄H₇NO

2-Pyrrolidinone

c616455

865

C₄H₇NO

Methacrylamide

c79390

866

C₄H₇NO

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

c1120645

867

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

868

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

869

CH₃CH(NH₂)COOH

Alanine

alanine

870

CH₃NHCH₂COOH

Sarcosine

sarcosine

871

NH₂CH₂CH₂COOH

β–alanine

betaalanine

872

NH₂COOC₂H₅

Urethane

urethane

873

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

874

C₅H₈O

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

c1487156

875

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

876

NH₂CONHC₂H₅

Urea, ethyl-

c625525

877

C₄H₈O₂

1,3-Dioxane

dioxan13

878

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

879

C₄H₈O₂

1,4-Dioxane

dioxan14

880

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

881

C₄H₈OS

s-Ethyl thioacetate

c625605

882

C₃H₈O₃

1,2,3-Propanetriol

glycerin

883

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

884

C₄H₉NO

Butanamide

c541355

885

C₄H₉NO

Propanamide, 2-methyl-

c563837

886

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

887

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

888

C₅H₁₀O

2-Pentanone

mpk

889

C₅H₁₀O

Cyclopentanol

c96413

890

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

891

C₅H₁₀O

Pentanal

pal

892

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

893

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

894

C₅H₁₀S

Cyclopentanethiol

c1679078

895

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

896

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

897

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

898

C₄H₁₀O₂

1,3-Butanediol

budiol13

899

C₄H₁₀O₂

1,4-Butanediol

budiol14

900

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

901

C₄H₁₀OS

Diethyl sulfoxide

c70291

902

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

903

C₄H₁₁NO

Diethylhydroxylamine

c3710847

904

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

905

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

906

C₅H₁₂O

1-Pentanol

pentanol1

907

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

908

C₅H₁₂O

2-Pentanol

peol2

909

C₅H₁₂O

3-Pentanol

pentan3ol

910

C₅H₁₂O

Butane, 1-methoxy-

meobu

911

C₅H₁₂O

Propane, 1-ethoxy-

proet

912

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

913

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

914

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

915

C₅H₁₂S

1-Pentanethiol

c110667

916

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

917

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

918

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

919

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

920

C₅H₁₂S

Ethyl propyl sulfide

c4110503

921

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

922

C₅H₁₂S

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

c6163640

923

CF₃CN

Acetonitrile, trifluoro-

cf3cn

924

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

925

B₂F₄

Diboron tetrafluoride

b2f4

926

C₂F₄

Tetrafluoroethylene

c2f4

927

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

928

C₂FCl₃

fluorotrichloroethene

c2fcl3

929

C₂Cl₄

Tetrachloroethylene

c2cl4

930

AsF₅

Arsenic pentafluoride

asf5

931

PCl₅

Phosphorus pentachloride

pcl5

932

SbCl₅

Antimony pentachloride

sbcl5

933

BrF₅

bromine pentafluoride

brf5

934

ClF₅

chlorinepentafluoride

clf5

935

IF₅

pentafluoroiodine

if5

936

CF₃CHO

trifluoroacetaldehyde

cf3cho

937

CCl₃CHO

trichloroacetaldehyde

ccl3cho

938

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

939

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

940

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

941

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

942

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

943

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

944

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

945

C₄H₈Cl₂

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

c2211678

946

C₄H₈Cl₂

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

c4028562

947

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

948

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

949

C₆H₅CH₂

benzyl radical

benzyl

950

C₆H₅CH₃

toluene

951

C₇H₈

cycloheptatriene

cht

952

C₇H₈

Norbornadiene

norbor

953

C₇H₈

Quadricyclane

qucy

954

C₇H₁₂

Norbornane

nor

955

C₇H₁₆

2-methylhexane

2mhex

956

C₇H₁₆

3-methylhexane

hex3m

957

C₇H₁₆

heptane

958

C₆H₇N

2-Methylpyridine

959

C₆H₅NH₂

aniline

960

C₆H₁₃N

2-Methylpiperidine

pip2m

961

C₆H₁₃N

cyclohexanamine

cham

962

N₂O₅

Dinitrogen pentoxide

n2o5

963

C₄H₂O₃

Maleic Anhydride

malan

964

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

965

C₆H₅O

phenoxy radical

phenoxy

966

C₅H₅NO

2(1H)-Pyridinone

c72762006

967

C₅H₅NO

2(3H)-Pyridinone

c9000048

968

C₅H₅NO

2(5H)-Pyridinone

c9000037

969

C₅H₅NO

2-Pyridinol

c109104

970

C₅H₅NO

3(2H)-Pyridinone

c9000004

971

C₅H₅NO

3(4H)-Pyridinone

c9000026

972

C₅H₅NO

3(6H)-Pyridinone

c9000015

973

C₅H₅NO

3-Pyridinol

c109002

974

C₅H₅NO

4(1H)-Pryidinone

c9000060

975

C₅H₅NO

4(3H)-Pryidinone

c9000059

976

C₅H₅NO

4-Pyridinol

c626642

977

C₆H₅OH

phenol

978

C₆H₆O

2,4-Cyclohexadienone

c24599573

979

C₆H₅SH

Benzenethiol

phsh

980

C₄H₈O₂S

Sulfolane

sulfolane

981

CH(C₂H₃)₃

trivinyl methane

tvm

982

C₆H₁₀O

cyclohexanone

chexo

983

C₆H₁₂O

hexanal

c6h12o

984

CF₃COCl

trifluoroacetyl chloride

cf3cocl

985

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

986

CF₃CHCl₂

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

cf3chcl2

987

CHCl₂CClF₂

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

chcl2cclf2

988

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

989

C₆H₅F

Fluorobenzene

bzf

990

C₆H₅Cl

chlorobenzene

bzcl

991

C₆H₅Br

bromobenzene

bzbr

992

C₆H₅CCH

phenylacetylene

phac

993

C₆H₅CHCH₂

Styrene

styrene

994

C₈H₈

cyclooctatetraene

cot

995

C₆H₅CH₂CH₃

Ethylbenzene

etbz

996

CH₃C₆H₄CH₃

meta-xylene

mxylene

997

CH₃C₆H₄CH₃

paraxylene

pxylene

998

C₈H₁₈

Octane

c8h18

999

C₆H₅CN

phenyl cyanide

phcn

1000

C₆H₁₂N₂

Triethylenediamine

ted

1001

C₄O₄^--

squarate dianion

c4o4--

1002

S₈

Octasulfur

1003

C₆H₄O₂

parabenzoquinone

pbq

1004

C₄H₄N₂O₂

Uracil

uracil

1005

C₆H₅OCH₃

Anisole

anisole

1006

C₆H₁₂O₂

Methyl pivalate

c598981

1007

C₆H₁₂O₂

Hexanoic acid

hexa

1008

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1009

CF₂ClCF₂Cl

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

cf2clcf2cl

1010

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1011

CF₂ClCFCl₂

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

cf2clcfcl2

1012

CF₃CCl₃

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

cf3ccl3

1013

C₂F₆

hexafluoroethane

c2f6

1014

IF₇

Iodine heptafluoride

if7

1015

C₆H₄F₂

metadifluorobenzene

mdfb

1016

C₆H₄F₂

orthodifluorobenzene

odfb

1017

C₈H₇N

Indole

indole

1018

C₆H₅NO₂

Nitrobenzene

c6h5no2

1019

C₆H₅COOH

benzoic acid

benzo

1020

C₁₀H₁₆

adamantane

1021

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1022

C₃F₈

perfluoropropane

c3f8

1023

Fe(CO)₅

Iron pentacarbonyl

ipc

1024

Fe(C₅H₅)₂

ferrocene

fecp2

1025

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1026

C₁₂H₈

Acenaphthylene

acenaph

1027

C₁₂H₁₀

biphenyl

1028

C₆F₆

hexafluorobenzene

c6f6

1029

C₁₄H₁₀

Anthracene

anth

1030

C₁₄H₁₀

Phenanthrene

phenanthrene

1031

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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