CCCBDB List of Species with completed calculations

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List of which calculations are completed at M06-2X /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	CuH	Copper monohydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	TiH	Titanium monohydride	⁴Φ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
31	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge	Germanium atom	³P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	CH	Methylidyne	²Π_1/2	C_∞v
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	¹A₁	C_2v
89	SiH₂	silicon dihydride	³B₁	C_2v
90	GeH₂	germylene	¹A₁	C_2v
91	GeH₂^-	germylene anion	²B₁	C_2v
92	CH₃	Methyl radical	²A₁	D_3h
93	CH₃^-	methyl anion	¹A₁	C_3v
94	CH₃⁺	methyl cation	¹A₁^'	D_3h
95	SiH₃	Silyl radical	²A₁	C_3v
96	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
97	GeH₃	Germyl radical	²A₁	C_3v
98	GeH₃⁺	germyl cation	¹A₁^'	D_3h
99	CD₄	methane-d4	¹A₁	T_d
100	CH₂D₂	methane-d2	¹A₁	C_2v
101	CH₃D	methane-d	¹A₁	C_3v
102	CH₄	Methane	¹A₁	T_d
103	CH₄^-	Methane anion	²A₁	T_d
104	CH₄^-	Methane anion	²A₁	C_3v
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃	Arsine	¹A₁	C_3v
133	AsH₃⁺	Arsine cation	²A₁	C_3v
134	AsH₄⁺	Arsonium
135	NH₄	Ammonium radical
136	NH₄⁺	ammonium cation	¹A₁	T_d
137	PH₄	Phosphoranyl radical
138	PH₄⁺	phosphonium cation
139	O	Oxygen atom	³S	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	DS	Mercapto-d	²Π	C_∞v
152	HS	Mercapto radical	²Π	C_∞v
153	HS^-	mercapto anion	¹Σ	C_∞v
154	HS⁺	sulfur monohydride cation	³Σ	C_∞v
155	CrH	Chromium hydride	⁶Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	D₂O	Deuterium oxide	¹A₁	C_2v
161	H₂O	Water	¹A₁	C_2v
162	H₂O^-	water anion	²A₁	C_2v
163	H₂O^-	water anion	²A^'	C_s
164	H₂O⁺	water cation	²B₁	C_2v
165	HDO	Water-d1	¹A₁	C_2v
166	H₂S	Hydrogen sulfide	¹A₁	C_2v
167	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
168	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
169	H₂Se	Hydrogen selenide	¹A₁	C_2v
170	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
171	H₃O⁺	hydronium cation	¹A₁	C_3v
172	H₃S⁺	Sulfonium cation	¹A₁	C_3v
173	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
174	F	Fluorine atom	²P	K_h
175	F^-	Fluorine atom anion	¹S	K_h
176	F⁺	Fluorine atom cation	³S	K_h
177	F⁺	Fluorine atom cation	¹D	K_h
178	Cl	Chlorine atom	²P	K_h
179	Cl^-	Chlorine atom anion	¹S	K_h
180	Cl⁺	Chlorine atom cation	³P	K_h
181	Cl⁺	Chlorine atom cation	¹D	K_h
182	Br	Bromine atom	²P	K_h
183	Br^-	Bromine atom anion	¹S	K_h
184	Br⁺	Bromine atom cation	³P	K_h
185	HF	Hydrogen fluoride	¹Σ	C_∞v
186	HF^-	hydrogen fluoride anion	²Σ	C_∞v
187	HF⁺	hydrogen fluoride cation	²Π	C_∞v
188	HCl	Hydrogen chloride	¹Σ	C_∞v
189	HCl^-	hydrogen chloride anion	²Σ	C_∞v
190	HCl⁺	hydrogen chloride cation	²Π	C_∞v
191	HBr	hydrogen bromide	¹Σ	C_∞v
192	HBr^-	hydrogen bromide anion	²Σ	C_∞v
193	HBr⁺	hydrogen bromide cation	²Π	C_∞v
194	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
195	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
196	Ne	Neon atom	¹S	K_h
197	Ne	Neon atom
198	Ne⁺	Neon atom cation	²P	K_h
199	Ar	Argon atom	¹S	K_h
200	Kr	Krypton atom	¹S	K_h
201	Kr⁺	Krypton cation	²P	K_h
202	HeLi⁺	Helium Lithium cation
203	NeH	neon hydrogen	²Σ	C_∞v
204	ArH⁺	Argon hydride cation	¹Σ	C_∞v
205	KrH⁺	Protonated Krypton	¹Σ	C_∞v
206	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
207	Li₂	Lithium diatomic	¹Σ_g	D_∞v
208	NaLi	lithium sodium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
212	LiBe	Lithium Beryllium	²Σ	C_∞v
213	LiMg	Lithium magnesium	²Σ	C_∞v
214	NaBe	Sodium Beryllium	²Σ	C_∞v
215	NaMg	Sodium Magnesium	²Σ	C_∞v
216	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
217	Be₂	Beryllium diatomic	³Π_g	D_∞h
218	BeMg	Beryllium Magnesium	¹Σ	C_∞v
219	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂⁺	Boron diatomic cation	²Π	D_∞h
228	BAl	Boron Aluminum	³Σ	C_∞v
229	BGa	Boron Gallium	³Σ	C_∞v
230	AlGa	Aluminum Gallium	³Σ	C_∞v
231	AlGa	Aluminum Gallium	¹Σ	C_∞v
232	Ga₂	Gallium diatomic	³P_iu
233	HBBH	Diborane(2)	³Σ_G	D_∞h
234	LiBH₄	Lithium borohydride	¹A₁	C_3v
235	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
236	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
237	B₂H₆	Diborane	¹A_g	D_2h
238	B₂H₆⁺	Diborane cation
239	Al₂H₆	dialane	¹A_G	D_2h
240	Ga₂H₆	digallane	¹A_G	D_2h
241	LiC	Lithium Carbide	⁴Σ	C_∞v
242	BeC	Beryllium Carbide	³Σ^-	C_∞v
243	BeC	Beryllium Carbide
244	BC	boron monocarbide	⁴Σ^-	C_∞v
245	AlC	Aluminum carbide	⁴Σ	C_∞v
246	BSi	Boron silicide	⁴Σ	C_∞v
247	BSi	Boron silicide	²Σ	C_∞v
248	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
249	C₂	Carbon diatomic	³Σ_g^-
250	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
251	SiC	silicon monocarbide	³Σ	C_∞v
252	SiC	silicon monocarbide	¹Σ	C_∞v
253	GeC	Germanium monocarbide	¹Σ	C_∞v
254	GeC	Germanium monocarbide
255	SiGe	Silicon Germanium
256	Ge₂	Germanium diatomic	³Σ_g	D_∞h
257	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
258	C₂H	Ethynyl radical	²Σ	C_∞v
259	C₂H^-	Ethynyl anion	¹Σ	C_∞v
260	C₂H₂	Acetylene	¹Σ_g	D_∞h
261	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
262	C₂H₂⁺	acetylene cation
263	CCH₂	vinylidene	³B₂	C_2v
264	H₂CC^-	vinylidene anion
265	HCCH^-	acetylene anion
266	HCCH^-	acetylene anion
267	Si₂H₂	disilyne
268	Si₂H₂	disilyne
269	Si₂H₂	disilyne
270	Si₂H₂	disilyne
271	CH₃Li	methyl lithium	¹A₁	C_3v
272	CH₂BH	methyleneborane	¹A₁	C_2v
273	C₂H₃	vinyl	²A^'	C_s
274	C₂H₃^-	vinyl anion	¹A^'	C_s
275	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
276	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
277	C₂H₄	Ethylene	¹A_g	D_2h
278	C₂H₄^-	Ethylene anion	²A_g	C_2h
279	C₂H₄⁺	Ethylene cation	²B₃	D₂
280	Si₂H₄	Disilene
281	Si₂H₄	Disilene
282	Si₂H₄	Disilene
283	CH₃BH₂	methylborane	¹A^'	C_s
284	C₂H₅	Ethyl radical	²A^'	C_s
285	C₂H₅^-	Ethyl anion	¹A^'	C_s
286	C₂H₆	Ethane	¹A_1g	D_3d
287	C₂H₆	Ethane	¹A₁^'	D_3h
288	C₂H₆⁺	ethane cation	²B_g	C_2h
289	C₂H₆⁺	ethane cation	²A_g	C_i
290	Si₂H₆	disilane	¹E_u	D_3d
291	GeH₃CH₃	methyl germane	¹A₁	C_3v
292	C₂H₇⁺	Ethane, protonated	¹A	C₂
293	LiN	Lithium Nitride	³Σ	C_∞v
294	LiP	Lithium monophosphide
295	LiP	Lithium monophosphide
296	BeN	Beryllium mononitride	⁴Σ	C_∞v
297	BeN	Beryllium mononitride	²Π	C_∞v
298	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
299	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
300	MgN	Magnesium Nitride
301	MgN	Magnesium Nitride
302	BP	Boron monophosphide	³Π	C_∞v
303	BP	Boron monophosphide	¹Σ	C_∞v
304	AlP	Aluminum monophosphide	³Σ	C_∞v
305	AlP	Aluminum monophosphide	³Π	C_∞v
306	AlP	Aluminum monophosphide	¹Σ	C_∞v
307	GaN	Gallium mononitride	³Π	C_∞v
308	GaN	Gallium mononitride	¹Σ	C_∞v
309	GaP	Gallium monophosphide	³Σ	C_∞v
310	GaP	Gallium monophosphide	¹Σ	C_∞v
311	GaAs	Gallium arsenide	³Π
312	GaAs	Gallium arsenide	¹Σ
313	BN	boron nitride	³Π	C_∞v
314	BN	boron nitride	¹Σ	C_∞v
315	CN	Cyano radical	²Σ	C_∞v
316	CN^-	cyanide anion	¹Σ	C_∞v
317	SiP	Silicon monophosphide	²Π	C_∞v
318	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
319	N₂	Nitrogen diatomic
320	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
321	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
322	PN	Phosphorus mononitride	¹Σ	C_∞v
323	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
324	AsN	Arsenic mononitride	¹Σ	C_∞v
325	AsP	Arsenic monophosphide	¹Σ	C_∞v
326	HNC	hydrogen isocyanide	¹Σ	C_∞v
327	HCN	Hydrogen cyanide	¹Σ	C_∞v
328	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
329	HNC⁺	hydrogen isocyanide cation
330	HCP	Phosphaethyne	¹Σ	C_∞v
331	HCP⁺	Phosphaethyne cation
332	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
333	LiNH₂	lithium amide
334	HBNH	Boranimine	¹Σ	C_∞v
335	CNH₂	Aminomethylidyne radical	²B₂	C_2v
336	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
337	HCNH	methyleneazane	²A^'	CS cis
338	HCNH	methyleneazane	²A^'	CS trans
339	H₂NN	Isodiazene
340	N₂H₂	(E)-diazene	¹A_g	C_2h
341	N₂H₂	(Z)-Diazene	¹A₁	C_2v
342	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
343	CH₂NH	Methanimine	¹A^'	C_s
344	CH₂NH⁺	Methanimine cation
345	CHNH₂	aminomethylene
346	CHNH₂⁺	Aminocarbene cation
347	CH₂PH	Phosphaethene	¹A^'	C_s
348	BH₂NH₂	Boranamine
349	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
350	N₂H₄	Hydrazine	¹A	C₂
351	N₂H₄⁺	hydrazine cation	²A_G	C_2h
352	CH₃NH₂	methyl amine	¹A^'	C_s
353	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
354	CH₃PH₂	Methyl phosphine	¹A^'	C_s
355	SiH₃NH₂	Silane, amino
356	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
357	BH₃PH₃	borane phosphine
358	BH₃NH₃	borane ammonia	¹A₁	C_3v
359	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
360	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
361	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
362	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
363	N₂H₇⁺	ammonia ammonium dimer
364	LiO	lithium oxide	²Σ	C_∞v
365	LiS	Lithium monosulfide	²Π	C_∞v
366	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
367	NaO	sodium monoxide	²Σ	C_∞v
368	NaS	Sodium sulfide	²Π	C_∞v
369	LiSe	Lithium monoselenide
370	BeO	beryllium oxide	¹Σ	C_∞v
371	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
372	BO	boron monoxide	²Σ	C_∞v
373	ScO	Scandium monoxide	²Σ	C_∞v
374	GaO	Gallium monoxide	²Σ	C_∞v
375	GaS	Gallium monosulfide
376	CO	Carbon monoxide	¹Σ	C_∞v
377	CO	Carbon monoxide	³Π	C_∞v
378	CO^-	carbon monoxide anion	²Π	C_∞v
379	CO⁺	carbon monoxide cation	²Σ	C_∞v
380	CS	carbon monosulfide	¹Σ	C_∞v
381	SiO	Silicon monoxide	¹Σ	C_∞v
382	SiS	silicon monosulfide	¹Σ	C_∞v
383	TiO	Titanium monoxide	³Δ	C_∞v
384	CSe	Carbon monoselenide	¹Σ	C_∞v
385	GeO	Germanium monoxide	¹Σ	C_∞v
386	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
387	GeS	Germanium monosulfide	¹Σ	C_∞v
388	SiSe	Silicon Monoselenide
389	SiSe⁺	Silicon Monoselenide cation
390	GeSe	Germanium monoselenide
391	NO	Nitric oxide	²Π	C_∞v
392	NO^-	nitric oxide anion	³Σ	C_∞v
393	NO⁺	nitric oxide cation	¹Σ	C_∞v
394	NS	Mononitrogen monosulfide	²Π	C_∞v
395	NS^-	nitrogen sulfide anion	³Σ	C_∞v
396	PO	Phosphorus monoxide	²Π	C_∞v
397	PS	phosphorus sulfide	²Σ	C_∞v
398	VO	Vanadium monoxide	⁴Σ^-
399	NSe	Nitrogen monoselenide	²Π	C_∞v
400	AsS	Arsenic monosulfide	²Π	C_∞v
401	PSe	Phosphorus monoselenide	²Π	C_∞v
402	AsSe	Arsenic monoselenide	²Π	C_∞v
403	O₂	Oxygen diatomic	³Σ_g	D_∞h
404	O₂	Oxygen diatomic	¹Δ_g	D_∞h
405	O₂^-	oxygen diatomic anion	²Π	D_∞h
406	O₂^--	dioxygen dianion
407	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
408	SO	Sulfur monoxide	³Σ	C_∞v
409	SO	Sulfur monoxide	¹Σ	C_∞v
410	SO⁺	sulfur monoxide cation	²Π	C_∞v
411	S₂	Sulfur diatomic	³Σ_g	D_∞h
412	SeO	Selenium monoxide	³Σ	C_∞v
413	Se₂	Selenium diatomic	³Σ_g	D_∞h
414	LiOH	lithium hydroxide	¹Σ	C_∞v
415	BeOH	beryllium monohydroxide	²A^'	C_s
416	BeOH	beryllium monohydroxide	²Σ	C_∞v
417	HBO	Boron hydride oxide	¹Σ	C_∞v
418	HBS	hydrogen boron sulfide	¹Σ	C_∞v
419	COH	Hydroxymethylidyne
420	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
421	HCO	Formyl radical	²A^'	C_s
422	HCO^-	formyl anion	¹A^'	C_s
423	HCO⁺	Formyl cation	¹Σ	C_∞v
424	HNO	Nitrosyl hydride	¹A^'	C_s
425	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
426	NOH	Hydroxyimidogen	³A^"	C_s
427	NOH⁺	O-protonated nitric oxide	²A^'	C_s
428	HNS^-	Sulfur imide anion	²A	C_s
429	HO₂	Hydroperoxy radical	²A^"	C_s
430	HO₂⁺	Hydroperoxy cation	³A^"	C_s
431	HSO⁺	Sulfur Monoxide, S-protonated
432	SOH	Sulfur Hydroxide
433	SOH⁺	Sulfur Monoxide, protonated
434	HS₂	Thiosulfeno radical	²A^"	C_s
435	H₂CO	Formaldehyde	¹A₁	C_2v
436	H₂CO^-	formaldehyde anion	²A^'	C_s
437	H₂CO^-	formaldehyde anion
438	H₂CO⁺	formaldehyde cation	²B₂	C_2v
439	HOCH	hydroxycarbene	¹A^'	CS trans
440	HOCH	hydroxycarbene	¹A^'	CS cis
441	H₂CS	Thioformaldehyde	¹A₁	C_2v
442	H₂CS^-	thioformaldehyde anion
443	H₂CS^-	thioformaldehyde anion
444	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
445	H₂CSe	Selenoformaldehyde
446	H₂NO	nitroxide	²B₁	C_2v
447	H₂NO	nitroxide	²A^'	C_s
448	H₂O₂	Hydrogen peroxide	¹A	C₂
449	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
450	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
451	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
452	H₂OO	water oxide
453	HOSH	hydrogen thioperoxide
454	H₂S₂	Disulfane	¹A	C₂
455	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
456	H₂Se₂	hydrogen diselenide
457	CH₂OH	Hydroxymethyl radical	²A	C₁
458	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
459	CH₃O^-	methoxy anion	¹A₁	C_3v
460	CH₃O⁺	Methoxy cation	³A₁	C_3v
461	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
462	NH₂OH	hydroxylamine	¹A^'	C_s
463	NH₂OH⁺	Hydroxylamine cation
464	NH₃O	Ammonia Oxide	¹A₁	C_3v
465	H₂POH	Phosphinous acid	¹A₁^'	CS trans
466	H₂POH	Phosphinous acid	¹A₁^'	CS cis
467	H₃PO	Phosphine oxide	¹A₁	C_3v
468	NH₂SH	Thiohydroxylamine
469	NH₂SH	Thiohydroxylamine
470	NH₃S	sulfidoazane
471	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
472	CH₃OH	Methyl alcohol	¹A^'	C_s
473	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
474	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
475	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
476	CH₃OH⁺	Methyl alcohol cation	²A	C₁
477	CH₃SH	Methanethiol	¹A^'	C_s
478	CH₃SH⁺	Methanethiol cation	²A^"	C_s
479	SiH₃OH	silanol
480	CH₃SeH	Methane selenol	¹A^'	C_s
481	NH₂OH₂⁺	protonated hydroxylamine
482	NH₃OH⁺	N-protonated hydroxylamine
483	H₂OH₂O	water dimer	¹A^'	C_s
484	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
485	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
486	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
487	LiF	lithium fluoride	¹Σ	C_∞v
488	LiCl	lithium chloride	¹Σ	C_∞v
489	NaF	sodium fluoride	¹Σ	C_∞v
490	NaF⁺	sodium fluoride cation	²Σ	C_∞v
491	NaCl	Sodium Chloride	¹Σ	C_∞v
492	LiBr	Lithium Bromide	¹Σ	C_∞v
493	LiF⁺	lithium fluoride cation	²Π	C_∞v
494	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
495	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
496	TiCl	Titanium Monochloride	⁴Σ	C_∞v
497	ZnF	Zinc monofluoride	²Σ	C_∞v
498	BF	Boron monofluoride	¹Σ	C_∞v
499	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
500	AlCl	Aluminum monochloride	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

100

CH₂D₂

methane-d2

¹A₁

C_2v

101

CH₃D

methane-d

¹A₁

C_3v

102

CH₄

Methane

¹A₁

T_d

103

CH₄^-

Methane anion

²A₁

T_d

104

CH₄^-

Methane anion

²A₁

C_3v

105

CHD₃

methane-d3

¹A₁

C_3v

106

SiH₂D₂

silane-d2

107

SiH₄

Silane

¹A₁

T_d

108

GeH₄

Germane

¹A₁

T_d

109

SiH₅⁺

Silane, protonated

110

Nitrogen atom

⁴S

K_h

111

Nitrogen atom

²D

K_h

112

N⁺

Nitrogen atom cation

³P

K_h

113

Phosphorus atom

⁴S

K_h

114

Vanadium atom

⁴F

K_h

115

V⁺

Vanadium atom cation

⁵D

K_h

116

Arsenic atomic

⁴S

K_h

117

As^-

Arsenic anion

³P

K_h

118

As⁺

Arsenic cation

³P

K_h

119

phosphorus monohydride

³Σ^-

C_∞v

120

AsH

Arsenic monohydride

³Σ

C_∞v

121

AsH

Arsenic monohydride

¹Σ

C_∞v

122

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

123

NH₂

Amino radical

²B₁

C_2v

124

NH₂⁺

Amino cation

³B₁

C_2v

125

NH₂⁺

Amino cation

¹A₁

C_2v

126

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

127

NH₃

Ammonia

¹A₁

C_3v

128

NH₃^-

Ammonia anion

²A₁

C_3v

129

NH₃⁺

ammonia cation

²A₂^"

D_3h

130

PH₃

Phosphine

¹A₁

C_3v

131

PH₃⁺

Phosphine cation

²A₁

C_3v

132

AsH₃

Arsine

¹A₁

C_3v

133

AsH₃⁺

Arsine cation

²A₁

C_3v

134

AsH₄⁺

Arsonium

135

NH₄

Ammonium radical

136

NH₄⁺

ammonium cation

¹A₁

T_d

137

PH₄

Phosphoranyl radical

138

PH₄⁺

phosphonium cation

139

Oxygen atom

³S

K_h

140

O⁺

Oxygen atom cation

⁴S

K_h

141

Sulfur atom

³P

K_h

142

Sulfur atom

143

S^-

Sulfur atom anion

²P

K_h

144

S⁺

Sulfur atom cation

⁴S

K_h

145

Selenium atom

³P

K_h

146

Se^-

Selenium atom anion

²P

K_h

147

Se⁺

Selenium atom cation

⁴S

K_h

148

Hydroxyl radical

²Π

C_∞v

149

OH^-

hydroxide anion

¹Σ

C_∞v

150

OH⁺

hydoxyl cation

³Σ

C_∞v

151

Mercapto-d

²Π

C_∞v

152

Mercapto radical

²Π

C_∞v

153

HS^-

mercapto anion

¹Σ

C_∞v

154

HS⁺

sulfur monohydride cation

³Σ

C_∞v

155

CrH

Chromium hydride

⁶Σ

C_∞v

156

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

157

HSe

Selenium monohydride

²Π

C_∞v

158

HSe^-

selenium monohydride anion

¹Σ

C_∞v

159

HSe⁺

selenium monohydride cation

³Σ

C_∞v

160

D₂O

Deuterium oxide

¹A₁

C_2v

161

H₂O

Water

¹A₁

C_2v

162

H₂O^-

water anion

²A₁

C_2v

163

H₂O^-

water anion

²A^'

C_s

164

H₂O⁺

water cation

²B₁

C_2v

165

HDO

Water-d1

¹A₁

C_2v

166

H₂S

Hydrogen sulfide

¹A₁

C_2v

167

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

168

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

169

H₂Se

Hydrogen selenide

¹A₁

C_2v

170

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

171

H₃O⁺

hydronium cation

¹A₁

C_3v

172

H₃S⁺

Sulfonium cation

¹A₁

C_3v

173

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

174

Fluorine atom

²P

K_h

175

F^-

Fluorine atom anion

¹S

K_h

176

F⁺

Fluorine atom cation

³S

K_h

177

F⁺

Fluorine atom cation

¹D

K_h

178

Chlorine atom

²P

K_h

179

Cl^-

Chlorine atom anion

¹S

K_h

180

Cl⁺

Chlorine atom cation

³P

K_h

181

Cl⁺

Chlorine atom cation

¹D

K_h

182

Bromine atom

²P

K_h

183

Br^-

Bromine atom anion

¹S

K_h

184

Br⁺

Bromine atom cation

³P

K_h

185

Hydrogen fluoride

¹Σ

C_∞v

186

HF^-

hydrogen fluoride anion

²Σ

C_∞v

187

HF⁺

hydrogen fluoride cation

²Π

C_∞v

188

HCl

Hydrogen chloride

¹Σ

C_∞v

189

HCl^-

hydrogen chloride anion

²Σ

C_∞v

190

HCl⁺

hydrogen chloride cation

²Π

C_∞v

191

HBr

hydrogen bromide

¹Σ

C_∞v

192

HBr^-

hydrogen bromide anion

²Σ

C_∞v

193

HBr⁺

hydrogen bromide cation

²Π

C_∞v

194

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

195

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

196

Neon atom

¹S

K_h

197

Neon atom

198

Ne⁺

Neon atom cation

²P

K_h

199

Argon atom

¹S

K_h

200

Krypton atom

¹S

K_h

201

Kr⁺

Krypton cation

²P

K_h

202

HeLi⁺

Helium Lithium cation

203

NeH

neon hydrogen

²Σ

C_∞v

204

ArH⁺

Argon hydride cation

¹Σ

C_∞v

205

KrH⁺

Protonated Krypton

¹Σ

C_∞v

206

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

207

Li₂

Lithium diatomic

¹Σ_g

D_∞v

208

NaLi

lithium sodium

¹Σ

C_∞v

209

Na₂

Sodium diatomic

¹Σ_g

D_∞h

210

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

211

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

212

LiBe

Lithium Beryllium

²Σ

C_∞v

213

LiMg

Lithium magnesium

²Σ

C_∞v

214

NaBe

Sodium Beryllium

²Σ

C_∞v

215

NaMg

Sodium Magnesium

²Σ

C_∞v

216

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

217

Be₂

Beryllium diatomic

³Π_g

D_∞h

218

BeMg

Beryllium Magnesium

¹Σ

C_∞v

219

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

220

LiB

Lithium boride

³Π

C_∞v

221

LiAl

Lithium Aluminum

222

NaAl

Sodium aluminum

¹Σ

C_∞v

223

BeB

Beryllium monoboride

²Π

C_∞v

224

B₂

Boron diatomic

³Σ_g

D_∞h

225

B₂

Boron diatomic

¹Σ_g

D_∞h

226

B₂

Boron diatomic

⁵Σ_u

D_∞h

227

B₂⁺

Boron diatomic cation

²Π

D_∞h

228

BAl

Boron Aluminum

³Σ

C_∞v

229

BGa

Boron Gallium

³Σ

C_∞v

230

AlGa

Aluminum Gallium

³Σ

C_∞v

231

AlGa

Aluminum Gallium

¹Σ

C_∞v

232

Ga₂

Gallium diatomic

³P_iu

233

HBBH

Diborane(2)

³Σ_G

D_∞h

234

LiBH₄

Lithium borohydride

¹A₁

C_3v

235

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

236

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

237

B₂H₆

Diborane

¹A_g

D_2h

238

B₂H₆⁺

Diborane cation

239

Al₂H₆

dialane

¹A_G

D_2h

240

Ga₂H₆

digallane

¹A_G

D_2h

241

LiC

Lithium Carbide

⁴Σ

C_∞v

242

BeC

Beryllium Carbide

³Σ^-

C_∞v

243

BeC

Beryllium Carbide

244

boron monocarbide

⁴Σ^-

C_∞v

245

AlC

Aluminum carbide

⁴Σ

C_∞v

246

BSi

Boron silicide

⁴Σ

C_∞v

247

BSi

Boron silicide

²Σ

C_∞v

248

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

249

C₂

Carbon diatomic

³Σ_g^-

250

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

251

SiC

silicon monocarbide

³Σ

C_∞v

252

SiC

silicon monocarbide

¹Σ

C_∞v

253

GeC

Germanium monocarbide

¹Σ

C_∞v

254

GeC

Germanium monocarbide

255

SiGe

Silicon Germanium

256

Ge₂

Germanium diatomic

³Σ_g

D_∞h

257

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

258

C₂H

Ethynyl radical

²Σ

C_∞v

259

C₂H^-

Ethynyl anion

¹Σ

C_∞v

260

C₂H₂

Acetylene

¹Σ_g

D_∞h

261

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

262

C₂H₂⁺

acetylene cation

263

CCH₂

vinylidene

³B₂

C_2v

264

H₂CC^-

vinylidene anion

265

HCCH^-

acetylene anion

266

HCCH^-

acetylene anion

267

Si₂H₂

disilyne

268

Si₂H₂

disilyne

269

Si₂H₂

disilyne

270

Si₂H₂

disilyne

271

CH₃Li

methyl lithium

¹A₁

C_3v

272

CH₂BH

methyleneborane

¹A₁

C_2v

273

C₂H₃

vinyl

²A^'

C_s

274

C₂H₃^-

vinyl anion

¹A^'

C_s

275

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

276

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

277

C₂H₄

Ethylene

¹A_g

D_2h

278

C₂H₄^-

Ethylene anion

²A_g

C_2h

279

C₂H₄⁺

Ethylene cation

²B₃

D₂

280

Si₂H₄

Disilene

281

Si₂H₄

Disilene

282

Si₂H₄

Disilene

283

CH₃BH₂

methylborane

¹A^'

C_s

284

C₂H₅

Ethyl radical

²A^'

C_s

285

C₂H₅^-

Ethyl anion

¹A^'

C_s

286

C₂H₆

Ethane

¹A_1g

D_3d

287

C₂H₆

Ethane

¹A₁^'

D_3h

288

C₂H₆⁺

ethane cation

²B_g

C_2h

289

C₂H₆⁺

ethane cation

²A_g

C_i

290

Si₂H₆

disilane

¹E_u

D_3d

291

GeH₃CH₃

methyl germane

¹A₁

C_3v

292

C₂H₇⁺

Ethane, protonated

¹A

C₂

293

LiN

Lithium Nitride

³Σ

C_∞v

294

LiP

Lithium monophosphide

295

LiP

Lithium monophosphide

296

BeN

Beryllium mononitride

⁴Σ

C_∞v

297

BeN

Beryllium mononitride

²Π

C_∞v

298

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

299

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

300

MgN

Magnesium Nitride

301

MgN

Magnesium Nitride

302

Boron monophosphide

³Π

C_∞v

303

Boron monophosphide

¹Σ

C_∞v

304

AlP

Aluminum monophosphide

³Σ

C_∞v

305

AlP

Aluminum monophosphide

³Π

C_∞v

306

AlP

Aluminum monophosphide

¹Σ

C_∞v

307

GaN

Gallium mononitride

³Π

C_∞v

308

GaN

Gallium mononitride

¹Σ

C_∞v

309

GaP

Gallium monophosphide

³Σ

C_∞v

310

GaP

Gallium monophosphide

¹Σ

C_∞v

311

GaAs

Gallium arsenide

³Π

312

GaAs

Gallium arsenide

¹Σ

313

boron nitride

³Π

C_∞v

314

boron nitride

¹Σ

C_∞v

315

Cyano radical

²Σ

C_∞v

316

CN^-

cyanide anion

¹Σ

C_∞v

317

SiP

Silicon monophosphide

²Π

C_∞v

318

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

319

N₂

Nitrogen diatomic

320

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

321

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

322

Phosphorus mononitride

¹Σ

C_∞v

323

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

324

AsN

Arsenic mononitride

¹Σ

C_∞v

325

AsP

Arsenic monophosphide

¹Σ

C_∞v

326

HNC

hydrogen isocyanide

¹Σ

C_∞v

327

HCN

Hydrogen cyanide

¹Σ

C_∞v

328

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

329

HNC⁺

hydrogen isocyanide cation

330

HCP

Phosphaethyne

¹Σ

C_∞v

331

HCP⁺

Phosphaethyne cation

332

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

333

LiNH₂

lithium amide

334

HBNH

Boranimine

¹Σ

C_∞v

335

CNH₂

Aminomethylidyne radical

²B₂

C_2v

336

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

337

HCNH

methyleneazane

²A^'

CS cis

338

HCNH

methyleneazane

²A^'

CS trans

339

H₂NN

Isodiazene

340

N₂H₂

(E)-diazene

¹A_g

C_2h

341

N₂H₂

(Z)-Diazene

¹A₁

C_2v

342

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

343

CH₂NH

Methanimine

¹A^'

C_s

344

CH₂NH⁺

Methanimine cation

345

CHNH₂

aminomethylene

346

CHNH₂⁺

Aminocarbene cation

347

CH₂PH

Phosphaethene

¹A^'

C_s

348

BH₂NH₂

Boranamine

349

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

350

N₂H₄

Hydrazine

¹A

C₂

351

N₂H₄⁺

hydrazine cation

²A_G

C_2h

352

CH₃NH₂

methyl amine

¹A^'

C_s

353

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

354

CH₃PH₂

Methyl phosphine

¹A^'

C_s

355

SiH₃NH₂

Silane, amino

356

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

357

BH₃PH₃

borane phosphine

358

BH₃NH₃

borane ammonia

¹A₁

C_3v

359

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

360

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

361

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

362

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

363

N₂H₇⁺

ammonia ammonium dimer

364

LiO

lithium oxide

²Σ

C_∞v

365

LiS

Lithium monosulfide

²Π

C_∞v

366

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

367

NaO

sodium monoxide

²Σ

C_∞v

368

NaS

Sodium sulfide

²Π

C_∞v

369

LiSe

Lithium monoselenide

370

BeO

beryllium oxide

¹Σ

C_∞v

371

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

372

boron monoxide

²Σ

C_∞v

373

ScO

Scandium monoxide

²Σ

C_∞v

374

GaO

Gallium monoxide

²Σ

C_∞v

375

GaS

Gallium monosulfide

376

Carbon monoxide

¹Σ

C_∞v

377

Carbon monoxide

³Π

C_∞v

378

CO^-

carbon monoxide anion

²Π

C_∞v

379

CO⁺

carbon monoxide cation

²Σ

C_∞v

380

carbon monosulfide

¹Σ

C_∞v

381

SiO

Silicon monoxide

¹Σ

C_∞v

382

SiS

silicon monosulfide

¹Σ

C_∞v

383

TiO

Titanium monoxide

³Δ

C_∞v

384

CSe

Carbon monoselenide

¹Σ

C_∞v

385

GeO

Germanium monoxide

¹Σ

C_∞v

386

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

387

GeS

Germanium monosulfide

¹Σ

C_∞v

388

SiSe

Silicon Monoselenide

389

SiSe⁺

Silicon Monoselenide cation

390

GeSe

Germanium monoselenide

391

Nitric oxide

²Π

C_∞v

392

NO^-

nitric oxide anion

³Σ

C_∞v

393

NO⁺

nitric oxide cation

¹Σ

C_∞v

394

Mononitrogen monosulfide

²Π

C_∞v

395

NS^-

nitrogen sulfide anion

³Σ

C_∞v

396

Phosphorus monoxide

²Π

C_∞v

397

phosphorus sulfide

²Σ

C_∞v

398

Vanadium monoxide

⁴Σ^-

399

NSe

Nitrogen monoselenide

²Π

C_∞v

400

AsS

Arsenic monosulfide

²Π

C_∞v

401

PSe

Phosphorus monoselenide

²Π

C_∞v

402

AsSe

Arsenic monoselenide

²Π

C_∞v

403

O₂

Oxygen diatomic

³Σ_g

D_∞h

404

O₂

Oxygen diatomic

¹Δ_g

D_∞h

405

O₂^-

oxygen diatomic anion

²Π

D_∞h

406

O₂^--

dioxygen dianion

407

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

408

Sulfur monoxide

³Σ

C_∞v

409

Sulfur monoxide

¹Σ

C_∞v

410

SO⁺

sulfur monoxide cation

²Π

C_∞v

411

S₂

Sulfur diatomic

³Σ_g

D_∞h

412

SeO

Selenium monoxide

³Σ

C_∞v

413

Se₂

Selenium diatomic

³Σ_g

D_∞h

414

LiOH

lithium hydroxide

¹Σ

C_∞v

415

BeOH

beryllium monohydroxide

²A^'

C_s

416

BeOH

beryllium monohydroxide

²Σ

C_∞v

417

HBO

Boron hydride oxide

¹Σ

C_∞v

418

HBS

hydrogen boron sulfide

¹Σ

C_∞v

419

COH

Hydroxymethylidyne

420

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

421

HCO

Formyl radical

²A^'

C_s

422

HCO^-

formyl anion

¹A^'

C_s

423

HCO⁺

Formyl cation

¹Σ

C_∞v

424

HNO

Nitrosyl hydride

¹A^'

C_s

425

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

426

NOH

Hydroxyimidogen

³A^"

C_s

427

NOH⁺

O-protonated nitric oxide

²A^'

C_s

428

HNS^-

Sulfur imide anion

²A

C_s

429

HO₂

Hydroperoxy radical

²A^"

C_s

430

HO₂⁺

Hydroperoxy cation

³A^"

C_s

431

HSO⁺

Sulfur Monoxide, S-protonated

432

SOH

Sulfur Hydroxide

433

SOH⁺

Sulfur Monoxide, protonated

434

HS₂

Thiosulfeno radical

²A^"

C_s

435

H₂CO

Formaldehyde

¹A₁

C_2v

436

H₂CO^-

formaldehyde anion

²A^'

C_s

437

H₂CO^-

formaldehyde anion

438

H₂CO⁺

formaldehyde cation

²B₂

C_2v

439

HOCH

hydroxycarbene

¹A^'

CS trans

440

HOCH

hydroxycarbene

¹A^'

CS cis

441

H₂CS

Thioformaldehyde

¹A₁

C_2v

442

H₂CS^-

thioformaldehyde anion

443

H₂CS^-

thioformaldehyde anion

444

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

445

H₂CSe

Selenoformaldehyde

446

H₂NO

nitroxide

²B₁

C_2v

447

H₂NO

nitroxide

²A^'

C_s

448

H₂O₂

Hydrogen peroxide

¹A

C₂

449

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

450

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

451

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

452

H₂OO

water oxide

453

HOSH

hydrogen thioperoxide

454

H₂S₂

Disulfane

¹A

C₂

455

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

456

H₂Se₂

hydrogen diselenide

457

CH₂OH

Hydroxymethyl radical

²A

C₁

458

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

459

CH₃O^-

methoxy anion

¹A₁

C_3v

460

CH₃O⁺

Methoxy cation

³A₁

C_3v

461

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

462

NH₂OH

hydroxylamine

¹A^'

C_s

463

NH₂OH⁺

Hydroxylamine cation

464

NH₃O

Ammonia Oxide

¹A₁

C_3v

465

H₂POH

Phosphinous acid

¹A₁^'

CS trans

466

H₂POH

Phosphinous acid

¹A₁^'

CS cis

467

H₃PO

Phosphine oxide

¹A₁

C_3v

468

NH₂SH

Thiohydroxylamine

469

NH₂SH

Thiohydroxylamine

470

NH₃S

sulfidoazane

471

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

472

CH₃OH

Methyl alcohol

¹A^'

C_s

473

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

474

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

475

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

476

CH₃OH⁺

Methyl alcohol cation

²A

C₁

477

CH₃SH

Methanethiol

¹A^'

C_s

478

CH₃SH⁺

Methanethiol cation

²A^"

C_s

479

SiH₃OH

silanol

480

CH₃SeH

Methane selenol

¹A^'

C_s

481

NH₂OH₂⁺

protonated hydroxylamine

482

NH₃OH⁺

N-protonated hydroxylamine

483

H₂OH₂O

water dimer

¹A^'

C_s

484

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

485

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

486

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

487

LiF

lithium fluoride

¹Σ

C_∞v

488

LiCl

lithium chloride

¹Σ

C_∞v

489

NaF

sodium fluoride

¹Σ

C_∞v

490

NaF⁺

sodium fluoride cation

²Σ

C_∞v

491

NaCl

Sodium Chloride

¹Σ

C_∞v

492

LiBr

Lithium Bromide

¹Σ

C_∞v

493

LiF⁺

lithium fluoride cation

²Π

C_∞v

494

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

495

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

496

TiCl

Titanium Monochloride

⁴Σ

C_∞v

497

ZnF

Zinc monofluoride

²Σ

C_∞v

498

Boron monofluoride

¹Σ

C_∞v

499

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

500

AlCl

Aluminum monochloride

¹Σ

C_∞v

501

ScF

Scandium monofluoride

¹Σ

C_∞v

502

BBr

Boron monobromide

¹Σ

C_∞v

503

GaF

Gallium monofluoride

¹Σ

C_∞v

504

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

505

AlBr

Aluminum monobromide

506

GaCl

Gallium monochloride

¹Σ_G

C_∞v

507

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

508

GaBr

Gallium monobromide

509

Fluoromethylidyne

²Π

C_∞v

510

SiF

silicon monofluoride

²Π

C_∞v

511

SiF^-

silicon monofluoride anion

³Σ

C_∞v

512

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

513

SiCl

Clorosilylidyne

²Π

C_∞v

514

CBr

Carbon monobromide

²Π

C_∞v

515

GeF

Germanium monofluoride

²Π

C_∞v

516

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

517

GeCl

Germanium monochloride

²Π

C_∞v

518

GeCl⁺

Germanium monochloride cation

519

SiBr

Silicon monobromide

²Π

C_∞v

520

SiBr⁺

Silicon monobromide cation

521

NCl

nitrogen monochloride

³Σ

C_∞v

522

AsF

Arsenic monofluoride

³Σ

C_∞v

523

AsF

Arsenic monofluoride

¹Δ

C_∞v

524

NBr

nitrogen monobromide

³Σ^-

C_∞v

525

AsCl

Arsenic monochloride

³Σ

C_∞v

526

PBr

Phosphorus monobromide

527

Oxygen monofluoride

²Π

C_∞v

528

ClO

Monochlorine monoxide

²Π

C_∞v

529

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

530

Monosulfur monofluoride

²Π

C_∞v

531

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

532

SCl

sulfur monochloride

²Π

C_∞v

533

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

534

BrO

Bromine monoxide

²Π

C_∞v

535

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

536

BrO⁺

Bromine monoxide cation

537

SeF

Selenium monofluoride

²Π

C_∞v

538

SBr

Sulfur monobromide radical

539

SBr⁺

Sulfur monobromide cation

540

SeCl

Selenium monochloride

²Π

C_∞v

541

SeBr

Selenium monobromide

542

BrCl

Bromine monochloride

¹Σ

C_∞v

543

F₂

Fluorine diatomic

¹Σ_g

D_∞h

544

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

545

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

546

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

547

ClF⁺

clorine monofluoride cation

²Π

C_∞v

548

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

549

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

550

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

551

BrF

Bromine monofluoride

¹Σ

C_∞v

552

Br₂

Bromine diatomic

¹Σ_g

D_∞h

553

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

554

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

555

HCF

Fluoromethylene

¹A^'

C_s

556

HCF

Fluoromethylene

³A^"

C_s

557

HCCl

Chloromethylene

¹A^'

C_s

558

HCCl

Chloromethylene

³A^"

C_s

559

HSiF

fluorosilylene

560

HSiCl

Chlorosilylene

561

HSiBr

monobromosilylene

562

CHBr

bromomethylene

¹A^'

C_s

563

CHBr

bromomethylene

³A^"

C_s

564

HOF

Hypofluorous acid

¹A^'

C_s

565

HOCl

hypochlorous acid

¹A^'

C_s

566

HOCl⁺

hypochlorous acid cation

567

HOBr

Hypobromous acid

¹A^'

C_s

568

HOBr⁺

Hypobromous acid cation

²A^"

C_s

569

F₂H⁺

Fluorine, protonated

¹A^'

C_s

570

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

571

ClFH⁺

Chlorine fluoride, F-protonated

572

FClH⁺

Chlorine fluoride, Cl-protonated

573

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

574

CH₂Br

bromomethyl radical

²A^'

C_s

575

CH₂Br

bromomethyl radical

576

CH₂F

fluoromethyl radical

²A

C_s

577

CH₂F⁺

fluoromethyl cation

578

CH₂Cl⁺

chloromethyl cation

579

CH₂Cl

chloromethyl radical

²A^'

C_s

580

CH₂Cl

chloromethyl radical

²B₁

C_2v

581

NH₂Cl

chloramine

¹A^'

C_s

582

CH₃F⁺

methyl fluoride cation

583

CD₃F

methylfluoride-d3

¹A₁

C_3v

584

CH₃F

Methyl fluoride

¹A₁

C_3v

585

CD₃Cl

methyl chloride d3

¹A₁

C_3v

586

CH₃Cl

Methyl chloride

¹A₁

C_3v

587

CH₃Cl⁺

Methyl chloride cation

588

SiH₃F

monofluorosilane

¹A₁

C_3v

589

SiH₃Cl

chlorosilane

¹A₁

C₁

590

CH₃Br

methyl bromide

¹A₁

C_3v

591

GeH₃F

monofluorogermane

592

GeH₃Cl

monochlorogermane

593

SiH₃Br

bromosilane

¹A₁

C_3v

594

NH₃Cl⁺

protonated monochloroammonia

595

CH₃ClH⁺

methyl chloride, protonated

596

NH₄Cl

Ammonium chloride

597

LiNe⁺

Lithium Neon cation

598

Ne₂

Neon diatomic

¹Σ_g

D_∞h

599

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

600

Ar₂

Argon diatomic

¹S_g

D_∞h

601

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

602

Li₃

Lithium trimer

²B₂

C_2v

603

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

604

C₃

carbon trimer

¹Σ_g

D_∞h

605

C₃

carbon trimer

¹A₁

C_2v

606

SiC₂

Silicon dicarbide

607

C₃H₃

cyclopropenyl radical

²A^'

C_s

608

C₃H₄

cyclopropene

¹A₁

C_2v

609

CH₂CCH₂

allene

¹A₁

D_2d

610

CH₃CCH

propyne

¹A^'

C_3v

611

C₃H₅

Allyl radical

²A₂

C_2v

612

C₃H₅

Allyl radical

²A^"

C_s

613

C₃H₅⁺

Allyl cation

¹A₁

C_2v

614

CH₃CHCH

1-propenyl radical

²A^'

C_s

615

C₃H₆

Cyclopropane

¹A₁^'

D_3h

616

CH₂CHCH₃

Propene

¹A^'

C_s

617

C₃H₇

n-Propyl radical

²A^"

C₁

618

C₃H₇⁺

cyclopropane, protonated

619

CH₃CHCH₃

Isopropyl radical

²A

C₂

620

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

621

C₃H₈

Propane

¹A₁

C_2v

622

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

623

Si₃H₈

trisilane

624

LiCN

lithium cyanide

¹Σ

C*V LiCN

625

LiCN

lithium cyanide

¹A^'

C_s

626

LiCN

lithium cyanide

¹Σ

C*V LiNC

627

NaCN

Sodium Cyanide

¹Σ

C_∞v

628

NaCN

Sodium Cyanide

¹A

C_s

629

NaCN

Sodium Cyanide

¹Σ

C_∞v

630

ZnCN

Zinc monocyanide

²Σ

C_∞v

631

ZnNC

Zinc isocyanide

²Σ

C_∞v

632

AlCN

Aluminum monocyanide

633

AlNC

Aluminum isocyanide

634

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

635

CNN

Diazocarbene

636

NCN

Cyanoimidogen

³Σ_g

D_∞h

637

NCN

Cyanoimidogen

¹Σ_g

D_∞h

638

N₃

azide radical

²Π_g

D_∞h

639

N₃⁺

azide cation

³Σ_g

D_∞h

640

N₃⁺

azide cation

³Σ

C_∞v

641

HCCN

cyanomethylene

³A^"

C_s

642

HCCN

cyanomethylene

³Σ

C_∞v

643

HCCN

cyanomethylene

644

HN₃

hydrogen azide

¹A^'

C_s

645

HN₃⁺

Hydrazoic acid cation

646

HNCNH

diiminomethane

¹A

C₂

647

NH₂CN

cyanamide

¹A₁

C_2v

648

HNNNH⁺

1,2-Triazadienium

649

NH₂NN⁺

hydrazoic acid, protonated

650

CH₃CN

Acetonitrile

¹A₁

C_3v

651

CH₃CN^-

acetonitrile anion

²E

C_3v

652

CH₃CN^-

acetonitrile anion

²A^'

C_s

653

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

654

CH₃NC

methyl isocyanide

¹A₁

C_3v

655

CHNCH₂

2H-Azirine

656

CHNHCH

1H-Azirine

657

H₂CCNH

Ethenimine

658

H₂CNCH

methyleneaminomethylene

659

HCCNH₂

Ethynamine

660

HCNCH₂⁺

2H-Azirine cation

661

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

662

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

663

NH₂CNH⁺

cyanamide, cn protonated

664

NH₃CN⁺

cyanamide, amine protonated

665

CH₂CHNH

vinylazine

²A^"

CS cis

666

CH₂CHNH

vinylazine

²A^"

CS trans

667

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

668

CH₃CHNH

ethanimine

¹A^'

CS NH down

669

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

670

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

671

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

672

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

673

CH₃CH₂NH₂

Ethylamine

674

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

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

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

740

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

741

NH₂NO

Nitrosamide

¹A

C₁

742

CH₂O₂

Dioxirane

¹A₁

C_2v

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

CH₃CH₂O

Ethoxy radical

²A^'

C_s

782

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

783

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

784

CH₃OCH₂

methoxymethyl radical

²A

C₁

785

NH₂CH₂OH

aminomethanol

786

CH₃CH₂OH

Ethanol

¹A^'

C_s

787

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

788

CH₃CH₂SH

ethanethiol

¹A^'

C_s

789

CH₃CH₂SH

ethanethiol

¹A

C₁

790

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

791

CH₃SCH₃⁺

dimethyl sulfide cation

792

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

793

CuF₂

Copper difluoride

²Π_g

D_∞h

794

CNF

iso cyanogen fluoride

¹Σ

C_∞v

795

FCN

Cyanogen fluoride

¹Σ

C_∞v

796

ClCN

chlorocyanogen

¹Σ

C_∞v

797

BrCN

Cyanogen bromide

¹Σ

C_∞v

798

FBO

Boron monofluoride monoxide

799

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

800

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

801

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

802

BeBr₂

Beryllium bromide

803

FCO

Carbonyl fluoride

²A^'

C_s

804

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

805

ClCO

carbonyl monochloride

²A^'

C_s

806

BF₂

Boron difluoride radical

²A₁

C_2v

807

FNO

Nitrosyl fluoride

¹A^'

C_s

808

ClNO

Nitrosyl chloride

¹A^'

C_s

809

FNS

Thionitrosyl fluoride

¹A^'

C_s

810

FSN

Thiazyl fluoride

¹A^'

C_s

811

OPCl

Phosphorus oxychloride

812

CF₂

Difluoromethylene

¹A₁

D_∞h

813

CFCl

chlorofluoromethylene

¹A^'

C_s

814

SiF₂

Silicon difluoride

¹A₁

C_2v

815

SiF₂

Silicon difluoride

³B₁

C_2v

816

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

817

GeF₂

Germanium difluoride

¹A₁

C_2v

818

GeCl₂

Germanium dichloride

¹A₁

C_2v

819

CBr₂

dibromomethylene

¹A₁

C_2v

820

CBr₂

dibromomethylene

³B₁

C_2v

821

FOO⁺

Fluorine dioxide cation

822

OClO

Chlorine dioxide

²B₁

D_∞h

823

OClO^-

Chlorine dioxide anion

¹A^'

C_s

824

ClSO

Sulfur chloride oxide

²A^"

C_s

825

BrOO

Bromine dioxide

826

OBrO

Bromine dioxide radical

²B₁

C_2v

827

PF₂

Phosphorus difluoride

828

PF₂⁺

Phosphorus difluoride cation

829

FClO

chlorosyl fluoride

¹A^'

C_s

830

F₂O

Difluorine monoxide

¹A₁

C_2v

831

ClOF

Chlorine hypofluorite

¹A^'

C_s

832

SF₂

sulfur difluoride

¹A₁

C_2v

833

SF₂^-

sulfur difluoride anion

²A^'

C_s

834

SF₂^-

sulfur difluoride anion

²Π

D_∞h

835

SCl₂

Sulfur dichloride

¹A₁

C_2v

836

SeF₂

Selenium difluoride

837

SeCl₂

Selenium Dichloride

838

SBr₂

Sulfur dibromide

839

SeBr₂

Selenium dibromide

840

F₃^-

trifluoride anion

¹Σ_g

D_∞h

841

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

842

Br₃^-

tribromide anion

843

SFCl

Sulfur chloride fluoride

844

HCCF

Fluoroacetylene

¹Σ

C_∞v

845

HCCCl

Chloroacetylene

¹Σ

C_∞v

846

HCCBr

bromoacetylene

¹Σ

C_∞v

847

HFCO

formyl fluoride

¹A^'

C_s

848

HFCO⁺

formyl fluoride cation

²A^'

C_s

849

CHCl₂

dichloromethyl radical

²B₁

C_2v

850

CHCl₂

dichloromethyl radical

²A^'

C_s

851

CHF₂

difluoromethyl radical

²A

C_s

852

CHF₂⁺

difluoromethyl cation

853

CHFCl

Chlorofluoromethyl radical

854

CHFCl⁺

Chlorofluoromethyl cation

855

CHCl₂⁺

dichloromethyl cation

856

CHBr₂

dibromomethyl radical

857

NHF₂

difluoramine

858

NHCl₂

dichloroamine

859

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

860

CH₂FCl

fluorochloromethane

¹A^'

C_s

861

SiH₂F₂

difluorosilane

862

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

863

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

864

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

865

CH₂Br₂

dibromomethane

¹A₁

C_2v

866

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

867

CH₃MgBr

Methyl Magnesium Bromide

868

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

869

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

870

C₂H₃Br

vinyl bromide

¹A^'

C_s

871

CH₂FOH

fluoromethanol

872

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

873

CHClCH₃

1-chloroethyl radical

²A

C₁

874

C₂H₅F

fluoroethane

¹A^'

C_s

875

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

876

C₂H₅Br

Ethyl bromide

¹A^'

C_s

877

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

878

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

879

C₄

Carbon tetramer

³Σ_g

D_∞h

880

C₄

Carbon tetramer

881

C₄H₂

Diacetylene

¹Σ_g

D_∞h

882

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

883

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

884

C₄H₄

cyclobutadiene

¹A_g

D_2h

885

C₄H₄

Tetrahedrane

886

C₄H₆

1-Methylcyclopropene

¹A

C₁

887

C₄H₆

Cyclobutene

¹A₁

C_2v

888

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

889

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

890

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

891

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

892

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

893

C₄H₈

methylcyclopropane

¹A^'

C_s

894

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

895

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

896

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

897

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

898

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

899

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

900

Li₃N

trilithium nitride

¹A^'

D_3h

901

Li₃N

trilithium nitride

¹A₁

C_3v

902

C₂N₂

Cyanogen

¹Σ_g

D_∞h

903

As₄

Arsenic tetramer

¹A₁

T_d

904

HCCCN

Cyanoacetylene

¹Σ

C_∞v

905

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

906

H₂CNCN

cyanamide, methylene

907

HNCCNH

Ethenediimine

908

C₃H₃N

acrylonitrile

¹A^'

C_s

909

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

910

CH₃N₃

methyl azide

¹A^'

C_s

911

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

912

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

913

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

914

C₂H₅CN

ethyl cyanide

¹A^'

C_s

915

CH₅N₃

Guanidine

¹A

C₁

916

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

917

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

918

H₂NCHCHNH₂

diaminoethylene

919

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

920

CH₆N₃⁺

guanidinium

¹A₁

D₃

921

C₃H₇N

Cyclopropylamine

¹A^'

C₁

922

CH₇N₃

triaminomethane

923

C₄H₈

cyclobutane

¹A₁

D_2d

924

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

925

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

926

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

927

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

928

N(SiH₃)₃

trisilylamine

929

(CH₃)₃NH⁺

protonated trimethyl amine

930

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

931

C₃O

Tricarbon monoxide

¹Σ

C_∞v

932

ONNO

NO dimer

¹A_g

trans C2H

933

ONNO

NO dimer

¹A₁

cis C2V

934

S₂N₂

Disulfur dinitride

¹A_G

D_2h

935

CS₃^--

Carbonotrithioate

936

NO₃^-

nitrate anion

¹A₁^'

D_3h

937

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

938

SO₃

Sulfur trioxide

¹A₁^'

D_3h

939

SO₃^--

Sulfate dianion

940

SeO₃

selenium trioxide

¹A₁^'

D_3h

941

S₄

Sulfur tetramer

942

S₄

Sulfur tetramer

943

S₄

Sulfur tetramer

944

HNO₃

Nitric acid

¹A^'

C_s

945

NH₂NO₂

nitramide

¹A^'

C_s

946

C₃H₂O

Propadienal

947

C₃H₂O

Propadienal

948

C₂H₂O₂

Ethanedial

¹A_g

C_2h

949

H₂CO₃

Carbonic acid

¹A₁

C_2v

950

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

951

H₂SO₃

Sulfurous acid

¹A^'

C_s

952

C₂H₃NO

Nitrosoethylene

953

CH₃NCO

methylisocyante

954

HOCH₂CN

cyanomethanol

955

CH₃NO₂

Methane, nitro-

¹A^'

C_s

956

CH₃ONO

Methyl nitrite

¹A^'

C₁

957

NH₂COOH

Carbamic acid

¹A^'

C_s

958

NH₂COOH

Carbamic acid

¹A

C₁

959

H₃AlO₃

Aluminum hydroxide

960

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

961

C₃H₄O

Cyclopropanone

¹A₁

C_2v

962

CH₂CHCHO

Acrolein

¹A^'

C_s

963

CH₂CHCHO

Acrolein

964

NH₂CONH₂

Urea

¹A

C₂

965

NH₂CONH₂

Urea

¹A^'

C_s

966

NH₂CONH₂

Urea

¹A₁

C_2v

967

CH₃COOH

Acetic acid

¹A^'

C_s

968

CH₃OCHO

methyl formate

¹A^'

C_s

969

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

970

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

971

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

972

CH₃COCH₂

Acetonyl radical

²A^"

C_s

973

CH₂C(OH)NH₂

1-amino vinyl alchohol

974

CH₃C(OH)=NH

Ethaninidic acid

975

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

976

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

977

CH₃CONH₂

Acetamide

¹A^'

C₁

978

HCONHCH₃

N-methylformamide

¹A^'

CS cis

979

HCONHCH₃

N-methylformamide

¹A^'

CS trans

980

CH₃CSNH₂

Ethanethioamide

981

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

982

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

983

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

984

C₃H₅OH

Cyclopropanol

¹A

C₁

985

C₃H₆O

2-Propen-1-ol

¹A

C₁

986

C₃H₆O

Acetone enol

¹A^'

C_s

987

C₃H₆O

Oxetane

¹A₁

C_2v

988

C₃H₆O

Oxetane

¹A^'

C_s

989

C₃H₆O

Propylene oxide

¹A

C₁

990

CH₃CH₂CHO

Propanal

¹A^'

C_s

991

CH₃COCH₃

Acetone

¹A₁

C_2v

992

CH₃COCH₃^-

acetone anion

²A^'

C_s

993

C₃H₆S

Thietane

¹A^'

C_s

994

C₃H₆S

Thiirane, methyl-

¹A

C₁

995

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

996

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

997

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

998

C₃H₇OH

1-Propanol

¹A^'

C_s

999

C₃H₇OH

1-Propanol

1000

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1001

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1002

Li₂F₂

Lithium fluoride dimer

1003

FNO₂

Nitryl fluoride

¹A₁

C_2v

1004

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1005

ClNO₂

Nitryl chloride

¹A₁

C_2v

1006

ClONO

chlorine nitrite

¹A^'

CS cis

1007

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1008

CF₂O

Carbonic difluoride

¹A₁

C_2v

1009

CF₂O⁺

Carbonic difluoride cation

1010

CCl₂O

Phosgene

¹A₁

C_2v

1011

Cl₂CS

Thiophosgene

¹A₁

C_2v

1012

BF₃

Borane, trifluoro-

¹A^'

D_3h

1013

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1014

BF₃⁺

boron trifluoride cation

1015

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1016

BClF₂

Chlorodifluoroborane

1017

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1018

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1019

BCl₃⁺

Boron Trichloride cation

1020

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1021

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1022

BBr₃

Boron tribromide

¹A₁^'

D_3h

1023

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1024

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1025

CF₂Cl

difluorochloromethyl radical

1026

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1027

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1028

CFCl₂

dichlorofluoromethyl radical

1029

CBr₃

tribromomethyl radical

1030

FOOF

Perfluoroperoxide

¹A

C₂

1031

ClO₂F

Chloryl fluoride

¹A^'

C_s

1032

F₂SO

Thionyl Fluoride

¹A^'

C_s

1033

ClOOCl

Dichlorine dioxide

¹A

C₂

1034

SOCl₂

thionyl chloride

¹A^'

C_s

1035

SSCl₂

Thiothionyl chloride

1036

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1037

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1038

NCl₃

nitrogen trichloride

¹A₁

C_3v

1039

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1040

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1041

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1042

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1043

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1044

SF₃

Sulfur trifluoride

²A^'

C_s

1045

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1046

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1047

HClO₃

Chloric Acid

¹A^'

C_s

1048

HClO₃

Chloric Acid

¹A

C₁

1049

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1050

SiHF₃

trifluorosilane

1051

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1052

CDCl₃

trichloromethane-d

¹A₁

C_3v

1053

CHCl₃

Chloroform

¹A₁

C_3v

1054

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1055

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1056

CHFClBr

fluorochlorobromomethane

¹A

C₁

1057

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1058

CHBr₂F

dibromofluoromethane

1059

CHBr₃

bromoform

¹A₁

C_3v

1060

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1061

AsF₃H⁺

Arsenic trifluoride, protonated

1062

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1063

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1064

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1065

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1066

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1067

CHClCHCl

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

¹A₁

C_2v

1068

CHBrCHBr

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

1069

CHBrCHBr

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

1070

CH₃COF

Acetyl fluoride

¹A^'

NULL

1071

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1072

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1073

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1074

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1075

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1076

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1077

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1078

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1079

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1080

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1081

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1082

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1083

CH₂CHCH₂F

Allyl Fluoride

1084

CH₂CHCH₂F

Allyl Fluoride

1085

CH₃CHCHF

trans-1-Fluoro-1-propene

1086

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1087

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1088

CH₂FCH₂OH

2-fluoroethanol

1089

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1090

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1091

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1092

CH₂FCH₂CH₃

1-Fluoropropane

1093

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1094

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1095

B₅H₉

pentaborane9

1096

C₅H₄

pentatetraene

1097

C₅H₆

Propellane

¹A₁

D_3h

1098

C₅H₈

Bicyclo[1.1.1]pentane

1099

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1100

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1101

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1102

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1103

C₄H₄N

pyrrolide radical

²A₂

C_2v

1104

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1105

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1106

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1107

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1108

C₄H₅N

Pyrrole

¹A₁

C_2v

1109

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1110

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1111

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1112

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1113

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1114

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1115

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1116

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1117

B₂O₃

diboron trioxide

1118

B₂O₃

diboron trioxide

1119

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1120

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1121

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1122

HOONO₂

peroxy nitric acid

¹A

C₁

1123

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1124

CHOCOOH

oxo acetic acid

¹A^'

C_s

1125

CHOOCHO

diformyl ether

1126

H₂SeO₄

Selenic acid

¹A

C₂

1127

C₃H₃NO

Isoxazole

¹A^'

C_s

1128

C₃H₃NO

Oxazole

¹A^'

C_s

1129

C₃H₃NS

Thiazole

1130

C₄H₄O

Furan

¹A₁

C₂

1131

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1132

C₄H₄Se

selenophene

1133

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1134

HOCHCCHOH

allenediol

¹A

C₂

1135

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1136

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1137

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1138

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1139

CH₂CHSCHCH₂

Divinyl sulfide

1140

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1141

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1142

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1143

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1144

C₄H₁₀O

1-Butanol

¹A^'

C_s

1145

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1146

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1147

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1148

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1149

C₄H₉SH

1-Butanethiol

1150

BrONO₂

Bromine nitrate

¹A^'

C_s

1151

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1152

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1153

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1154

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1155

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1156

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1157

CCl₄

Carbon tetrachloride

¹A₁

T_d

1158

CBrCl₂F

bromodichlorofluoromethane

1159

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1160

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1161

CBr₂ClF

dibromochlorofluoromethane

1162

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1163

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1164

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1165

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1166

GeBr₄

Germanium tetrabromide

1167

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1168

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1169

SeF₄

Selenium tetrafluoride

1170

SCl₄

Sulfur tetrachloride

1171

HClO₄

perchloric acid

¹A

C_s

1172

CF₃OH

trifluoromethanol

¹A^'

C_s

1173

CH₂ClCCCl

1,3-dichloropropyne

1174

CHCl₂CCH

3,3-dichloropropyne

1175

CHCl₂CHO

dichloroacetaldehyde

1176

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1177

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1178

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1179

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1180

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1181

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1182

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1183

CH₂FCH₂CH₂F

1,3-difluoropropane

1184

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1185

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1186

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1187

C₂H₂N₂O

Furazan

1188

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1189

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1190

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1191

C₆H₅^-

phenyl anion

¹A₁

C_2v

1192

C₆H₆

Prismane

1193

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1194

C₆H₆

Benzene

¹A_1g

D_6h

1195

C₆H₆

Benzvalene

¹A₁

C_2v

1196

C₆H₆

Dewar Benzene

1197

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1198

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1199

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1200

C₆H₈

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

¹A^'

C_2h

1201

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1202

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1203

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1204

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1205

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1206

C₆H₁₂

hex-1-ene

¹A^'

C_s

1207

N₃P₃

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

1208

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1209

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1210

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1211

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1212

C₃H₂O₃

vinylene carbonate

1213

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1214

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1215

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1216

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1217

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1218

C₅H₆O

2H-Pyran

1219

C₅H₆O

Pentadienal

1220

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1221

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1222

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1223

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1224

C₅H₈O

Cyclopentanone

¹A

C₂

1225

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1226

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1227

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1228

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1229

C₄F₂

difluorobutadiyne

1230

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1231

C₂ClF₃

Ethene, chlorotrifluoro-

1232

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1233

CFClCClF

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

¹A_G

C_2h

1234

CFClCFCl

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

¹A₁

C_2v

1235

C₂Br₄

tetrabromoethene

1236

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1237

SiF₅^-

silicon pentafluoride anion

1238

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1239

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1240

SF₅

Sulfur pentafluoride

²A₁

C_4v

1241

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1242

CHFClCHClF

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

¹A_G

C_i

1243

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1244

CHFClCHFCl

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

¹A

C₂

1245

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1246

CHCl₂CHCl₂

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

1247

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1248

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1249

C₄H₈O₂

Butanoic acid

¹A

C₁

1250

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1251

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1252

C₇H₁₂

Norbornane

¹A₁

C_2v

1253

C₇H₁₄

cycloheptane

¹A

C₂

1254

CH(CN)₃

tricyanomethane

1255

HN=C=C(CN)₂

Dicyanoketenimine

1256

C₅H₄O₂

furfural

¹A^'

OCCO cis

1257

C₅H₄O₂

furfural

¹A^'

OCCO trans

1258

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1259

C₅H₈O₂

Acetylacetone

¹A

C₂

1260

C₇H₁₀

Norbornene

1261

C₆H₁₂O

Oxepane

1262

F₂CCCF₂

tetrafluoroallene

1263

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1264

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1265

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1266

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1267

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1268

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1269

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1270

C₈H₆

Calicene

¹A₁

C_2v

1271

C₈H₈

cubane

¹A_1G

O_h

1272

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1273

S₄N₄

Tetrasulfur tetranitride

1274

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1275

C₅H₉NO₂

Proline

¹A

C₁

1276

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1277

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1278

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1279

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1280

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1281

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1282

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1283

C₆H₄Cl₂

1,4-dichlorobenzene

1284

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1285

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1286

C(CN)₄

tetracyanomethane

¹A₁

T_d

1287

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1288

C₃F₆

hexafluoropropene

1289

C₁₀H₈

Azulene

¹A₁

C_2v

1290

C₁₀H₈

naphthalene

¹A_g

D_2h

1291

C₁₀H₁₀

bullvalene

1292

C₁₀H₂₂

Decane

¹A_G

C_2h

1293

C₄F₆

perfluorobutadiene

¹A

C₂

1294

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1295

C₁₂H₈

biphenylene

¹A_g

D_2h

1296

S₂F₁₀

disulphur decafluoride

1297

C₁₃H₁₀

Fluorene

1298

C₁₄H₁₄

Bibenzyl

¹A

C₂

1299

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1300

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1301

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	CaH	Calcium monohydride	cah
34	CaH⁺	Calcium monohydride cation	cah+
35	ZnH	Zinc monohydride	znh
36	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH	aluminum monohydride	alh
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	CH₄⁺	Methane cation	ch4+
63	SiH₄⁺	Silane cation	sih4+
64	SnH₄	Stannane	snh4
65	N^-	Nitrogen atom anion	n-
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	NH	Imidogen	nh
70	NH^-	Imidogen anion	nh-
71	NH⁺	imidogen cation	nh+
72	PH^-	phosphorus monohydride anion	ph-
73	PH⁺	phosphorus monohydride cation	ph+
74	SbH	Antimony monohydride	sbh
75	ND₂	Amidogen-d2	nd2
76	NH₂^-	amino anion	nh2-
77	PH₂	Phosphino radical	ph2
78	PH₂^-	Phosphino anion	ph2-
79	PH₂⁺	Phosphino cation	ph2+
80	AsH₂	Arsenic dihydride	ash2
81	ND₃	Ammonia-d3	nd3
82	SbH₃	Stibine	sbh3
83	O^-	Oxygen atom anion	o-
84	Cr	Chromium atom	cr
85	Te	Tellurium atom	te
86	Te⁺	Tellurium atom cation	te+
87	DO	Hydroxyl-d	od
88	TeH	Telluryl radical	teh
89	D₂S	Hydrogen sulfide-d2	d2s
90	H₂Te	Hydrogen Telluride	h2te
91	Mn	Manganese atom	mn
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	DF	Hydrofluoric acid-d	df
96	DCl	Hydrochloric acid-d	dcl
97	HI	Hydrogen iodide	hi
98	HI⁺	Hydrogen iodide cation	hi+
99	H₂F⁺	dihydrogen fluoride cation	h2f+
100	H₂I⁺	Iodonium	h2i+
101	Ne^-	Neon atom anion	ne-
102	Ar^-	Argon atom anion	ar-
103	Ar⁺	Argon atom cation	ar+
104	Fe	Iron atom	fe
105	Xe	Xenon atom	xe
106	NeH⁺	neon hydrogen cation	neh+
107	XeH⁺	Xenon, protonated	xeh+
108	Co	Cobalt atom	cobalt
109	Ni	Nickel atom	ni
110	Li₂^-	lithium diatomic anion	li2-
111	NaLi^-	lithium sodium anion	lina-
112	NaLi⁺	lithium sodium cation	lina+
113	LiK	Lithium Potassium	lik
114	NaK	Sodium Potassium	nak
115	NaK⁺	Sodium Potassium diatomic cation	nak+
116	K₂	Potassium diatomic	k2
117	Cu₂	Copper diatomic	cu2
118	Be₂^-	Beryllium diatomic anion	be2-
119	Be₂⁺	Beryllium diatomic cation	be2+
120	Mg₂^-	magnesium diatomic anion	mg2-
121	Mg₂⁺	magnesium diatomic cation	mg2+
122	Ca₂	Calcium diatomic	ca2
123	B₂^-	Boron diatomic anion	b2-
124	Al₂	Aluminum diatomic	al2
125	Al₂^-	aluminum diatomic anion	al2-
126	Al₂⁺	aluminum diatomic cation	al2+
127	CaC	Calcium monocarbide	cac
128	BC^-	boron monocarbide anion	bc-
129	BC⁺	boron monocarbide cation	bc+
130	C₂^-	carbon diatomic anion	c2-
131	SiC^-	silicon monocarbide anion	sic-
132	SiC⁺	silicon monocarbide cation	sic+
133	Si₂	Silicon diatomic	si2
134	Si₂^-	silcon diatomic anion	si2-
135	Si₂⁺	silcon diatomic cation	si2+
136	C₂H⁺	Ethynyl cation	c2h+
137	ZnCH₂	Zinc methylene	znch2
138	CCH₂	vinylidene	vinylidene
139	CuCH₃	monomethyl copper	cuch3
140	ZnCH₃	Zinc monomethyl	znch3
141	CH₃CH	methylmethylene	ch3ch
142	CH₂SiH₂	silaethylene	ch2sih2
143	C₂H₅⁺	Ethyl cation	c2h5+
144	CH₃SiH₃	methyl silane	ch3sih3
145	LiN⁺	Lithium Nitride cation	lin+
146	BeN^-	Beryllium mononitride anion	ben-
147	BN^-	boron nitride anion	bn-
148	AlN^-	aluminum mononitride anion	aln-
149	AlN⁺	aluminum mononitride cation	aln+
150	BN⁺	boron nitride cation	bn+
151	AlN	Aluminum nitride	aln
152	CN⁺	Cyano cation	cn+
153	CP	Carbon monophosphide	cp
154	CP^-	carbon monophosphide anion	cp-
155	CP⁺	carbon monophosphide cation	cp+
156	SiN	Silicon nitride	sin
157	SiN^-	silicon mononitride anion	sin-
158	SiN⁺	silicon mononitride cation	sin+
159	SiP^-	Silicon monophosphide anion	sip-
160	SiP⁺	Silicon monophosphide cation	sip+
161	TiN	Titanium mononitride	tin
162	PN^-	phosphorus nitride anion	pn-
163	PN⁺	phosphorus nitride cation	pn+
164	P₂^-	phosphorus diatomic anion	p2-
165	P₂⁺	phosphorus diatomic cation	p2+
166	SbN	Antimony nitride	sbn
167	As₂	Arsenic diatomic	as2
168	HNB	hydrogen nitrogen boron	hnb
169	HCN^-	Hydrogen cyanide anion	hcn-
170	NNH	Dinitrogen monohydride	nnh
171	HPO	Hydrogen phosphorus oxide	hpo
172	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
173	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
174	H₂CN⁺	hydrocyanonium cation	h2cn+
175	HCNH⁺	N-protonated HCN	hcnh+
176	P₂H₄	Diphosphine	p2h4
177	CH₃NH₃⁺	protonated methylamine	ch3nh3+
178	LiO^-	lithium oxide anion	lio-
179	LiO⁺	lithium oxide cation	lio+
180	NaO^-	sodium oxide anion	nao-
181	NaO⁺	sodium oxide cation	nao+
182	KO	Potassium monoxide	ko
183	KO⁺	Potassium monoxide cation	ko+
184	CuO	Copper Monoxide	cuo
185	BeO^-	Beryllium monoxide anion	beo-
186	BeS	beryllium sulfide	bes
187	MgO	magnesium oxide	mgo
188	MgO^-	magnesium oxide anion	mgo-
189	MgO⁺	magnesium oxide cation	mgo+
190	CaO	Calcium monoxide	cao
191	MgS	magnesium sulfide	mgs
192	MgS^-	magnesium sulfide anion	mgs-
193	MgS⁺	magnesium sulfide cation	mgs+
194	CaS	Calcium sulfide	cas
195	ZnO	zinc monoxide	zno
196	ZnS	Zinc sulfide	zns
197	BeS^-	Beryllium monosulfide anion	bes-
198	BeS⁺	Beryllium monosulfide cation	bes+
199	BO^-	boron monoxide anion	bo-
200	AlO	Aluminum monoxide	alo
201	AlO^-	Aluminum monoxide anion	alo-
202	AlO⁺	aluminum monoxide cation	alo+
203	BS	boron sulfide	bs
204	BS^-	boron monosulfide anion	bs-
205	BS⁺	boron monosulfide cation	bs+
206	AlS	Aluminum sulfide	als
207	AlS^-	aluminum monosulfide anion	als-
208	AlS⁺	aluminum monosulfide cation	als+
209	BO⁺	boron monoxide cation	bo+
210	CS^-	carbon monosulfide anion	cs-
211	CS⁺	carbon monosulfide cation	cs+
212	SiO^-	silicon monoxide anion	sio-
213	SiO⁺	silicon monoxide cation	sio+
214	SiS^-	silicon monosulfide anion	sis-
215	SiS⁺	silicon monosulfide cation	sis+
216	CSe^-	Carbon monoselenide anion	cse-
217	CSe⁺	Carbon monoselenide cation	cse+
218	NS⁺	nitrogen sulfide cation	ns+
219	PO^-	phosphorus monoxide anion	po-
220	PO⁺	phosphorus monoxide cation	po+
221	PS^-	phosphorus monosulfide anion	ps-
222	PS⁺	phosphorus monosulfide cation	ps+
223	AsO	Arsenic monoxide	aso
224	SO^-	sulfur monoxide anion	so-
225	S₂^-	sulfur diatomic anion	s2-
226	S₂⁺	sulfur diatomic cation	s2+
227	SeO^-	selenium monoxide anion	seo-
228	SeO⁺	selenium monoxide cation	seo+
229	SeS	Selenium monosulfide	ses
230	SeS^-	selenium monosulfide anion	ses-
231	SeS⁺	selenium monosulfide cation	ses+
232	TeO	Tellurium monoxide	teo
233	Se₂^-	selenium diatomic anion	se2-
234	Se₂⁺	selenium diatomic cation	se2+
235	Te₂	Tellurium diatomic	te2
236	NaOH	sodium hydroxide	naoh
237	KOH	Potassium hydroxide	koh
238	MgOH	magnesium hydroxide	mgoh
239	CaOH	Calcium monohydroxide	caoh
240	HCS	Thioformyl radical	hcs
241	HCS^-	Thioformyl anion	hcs-
242	HCS⁺	Thioformyl cation	hcs+
243	HNO^-	Nitrosyl hydride anion	hno-
244	HNS	Sulfur imide	hns
245	HO₂^-	Hydroperoxy anion	ho2-
246	CH₃O	Methoxy radical	ch3o
247	CH₃S	thiomethoxy	ch3s
248	H₂ONH₃	Water Ammonia Dimer	h2onh3
249	LiCl^-	lithium chloride anion	licl-
250	LiCl⁺	lithium chloride cation	licl+
251	NaF^-	sodium fluoride anion	naf-
252	KF	Potassium Fluoride	kf
253	NaCl^-	sodium chloride anion	nacl-
254	NaCl⁺	sodium chloride cation	nacl+
255	KCl	Potassium Chloride	kcl
256	CuF	Copper monofluoride	cuf
257	LiBr^-	lithium bromide anion	libr-
258	LiBr⁺	lithium bromide cation	libr+
259	CuCl	Copper monochloride	cucl
260	NaBr	Sodium Bromide	nabr
261	NaBr^-	sodium bromide anion	nabr-
262	NaBr⁺	sodium bromide cation	nabr+
263	KBr	Potassium Bromide	kbr
264	LiI	Lithium Iodide	lii
265	NaI	Sodium Iodide	nai
266	KI	Potassium Iodide	ki
267	LiF^-	lithium fluoride anion	lif-
268	BeF	Beryllium monofluoride	bef
269	BeF⁺	Beryllium monofluoride cation	bef+
270	BeCl	beryllium monochloride	becl
271	MgF	Magnesium monofluoride	mgf
272	MgF^-	magnesium fluoride anion	mgf-
273	CaF	Calcium monofluoride	caf
274	MgCl	magnesium monochloride	mgcl
275	MgCl^-	magnesium monochloride anion	mgcl-
276	MgCl⁺	magnesium monochloride cation	mgcl+
277	CaCl	calcium monochloride	cacl
278	ZnF^-	Zinc monofluoride anion	znf-
279	ZnF⁺	Zinc monofluoride cation	znf+
280	ZnCl	Zinc monochloride	zncl
281	CaBr	Calcium monobromide	cabr
282	BeCl^-	beryllium monochloride anion	becl-
283	BeCl⁺	beryllium monochloride cation	becl+
284	BF^-	Boron monofluoride anion	bf-
285	BF⁺	Boron monofluoride cation	bf+
286	AlF^-	Aluminum monofluoride anion	alf-
287	AlF⁺	Aluminum monofluoride cation	alf+
288	BCl	boron monochloride	bcl
289	BCl^-	boron monochloride anion	bcl-
290	BCl⁺	boron monochloride cation	bcl+
291	AlCl^-	aluminum monochloride anion	alcl-
292	AlCl⁺	aluminum monochloride cation	alcl+
293	AlI	Aluminum monoiodide	ali
294	CF^-	carbon monofluoride anion	cf-
295	CF⁺	carbon monofluoride cation	cf+
296	CCl	carbon monochloride	ccl
297	CCl^-	carbon monochloride anion	ccl-
298	CCl⁺	carbon monochloride cation	ccl+
299	SiCl^-	silicon monochloride anion	sicl-
300	SiCl⁺	silicon monochloride cation	sicl+
301	NF	nitrogen fluoride	nf
302	NF^-	nitrogen monofluorine anion	nf-
303	NF⁺	nitrogen monofluoirde cation	nf+
304	NCl^-	nitrogen monochloride anion	ncl-
305	NCl⁺	nitrogen monochloride cation	ncl+
306	PF	phosphorus monofluoride	pf
307	PF^-	phosphorus monofluoride anion	pf-
308	PF⁺	phosphorus monofluoride cation	pf+
309	PCl	phosphorus chloride	pcl
310	PCl^-	phosphorus monochloride anion	pcl-
311	PCl⁺	phosphorus monochloride cation	pcl+
312	SbF	Antimony monofluoride	sbf
313	SbCl	Antimony monochloride	sbcl
314	FO^-	flourine oxide anion	fo-
315	FO⁺	fluorine monoxide cation	fo+
316	ClO^-	chlorine monoxide anion	clo-
317	SF^-	sulfur monofluoride anion	sf-
318	SCl^-	sulfur monochloride anion	scl-
319	IO	Iodine monoxide	io
320	ClF^-	clorine monofluoride anion	clf-
321	BrF^-	bromine fluoride anion	brf-
322	BrF⁺	bromine fluoride cation	brf+
323	BrCl^-	bromine chloride anion	brcl-
324	BrCl⁺	bromine chloride cation	brcl+
325	IF	Iodine monofluoride	if
326	ICl	Iodine monochloride	icl
327	IBr	Iodine monobromide	ibr
328	I₂	Iodine diatomic	i2
329	I₂⁺	Iodine diatomic cation	i2+
330	DOCl	Hypochlorous acid-d	docl
331	HOI	Hypoiodous acid	hoi
332	FHF	Hydrogen difluoride	fhf
333	NH₂F	monofluoroamine	nh2f
334	H₂F₂	Hydrogen fluoride dimer	h2f2
335	CH₃I	methyl iodide	ch3i
336	SiH₃I	Silyl Iodide	sih3i
337	C₃⁺	carbon trimer cation	c3+
338	C₃H₃	Propargyl radical	propargyl
339	C₃H₃^-	Propargyl anion	c3h3-
340	C₃H₃⁺	cyclopropenyl cation	cpr+
341	C₃H₃⁺	Propargyl cation	c3h3+
342	Zn(CH₃)₂	dimethyl zinc	dmz
343	KCN	Potassium cyanide	kcn
344	CuCN	Copper cyanide	cucn
345	N₃^-	azide anion	n3-
346	HCNN	diazomethyl radical	hcnn
347	CH₂N₂	diazirine	ch2n2
348	CH₂NN	diazomethane	ch2nn
349	NHCHNH₂	aminomethanimine	cn2h4
350	C₂H₅N	Aziridine	c2h5n
351	CH₂CHNH₂	aminoethene	aminoethene
352	CH₂NCH₃	N-methylmethanimine	nmm
353	NH₂BHNH₂	diaminoborane	nh2bhnh2
354	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
355	CNO^-	fulminate	cno-
356	NCO^-	cyanate	nco-
357	SCN	thiocyanato radical	scn
358	SCN^-	thiocyanide anion	scn-
359	BO₂	Boron dioxide	bo2
360	BO₂^-	Boron dioxide anion	bo2-
361	BO₂⁺	Boron dioxide cation	bo2+
362	N₂O⁺	Nitrous oxide cation	n2o+
363	CO₂^-	Carbon dioxide anion	co2-
364	OCS⁺	Carbonyl sulfide cation	cos+
365	SiO₂	silicon dioxide	sio2
366	CS₂⁺	Carbon disulfide cation	cs2+
367	SCTe	Carbon sulfide Telluride	scte
368	NO₂^-	Nitrogen dioxide anion	no2-
369	PO₂	Phosphorus dioxide	po2
370	PO₂^-	Phosphorus dioxide anion	po2-
371	PO₂⁺	Phosphorus dioxide cation	po2+
372	O₃^-	Ozone anion	o3-
373	O₃⁺	Ozone cation	o3+
374	SO₂^-	Sulfur dioxide anion	so2-
375	SO₂⁺	Sulfur dioxide cation	so2+
376	TeO₂	Tellurium Dioxide	teo2
377	CS₂H⁺	Carbon disulfide, protonated	cs2h+
378	HNCO	Isocyanic acid	hnco
379	HOCN	cyanic acid	hocn
380	HCO₂^-	formate anion	hco2-
381	HNNO	nitrosoazane	hnno
382	HOCO⁺	Hydrocarboxyl cation	hoco+
383	HNO₂	Nitrous acid	hno2
384	HNO₂⁺	nitrous acid cation	hno2+
385	CH₂CO⁺	Ketene cation	ch2co+
386	HCCOH	ethynol	hccoh
387	CH₂CHO	Vinyloxy radical	ch2cho
388	CH₃CO	Acetyl radical	ch3co
389	CH₃CO^-	Acetyl anion	ch3co-
390	CH₃CO⁺	acetyl cation	ch3co+
391	CH₂OOH	CH2OOH radical	ch2ooh
392	CH₃OO	methylperoxy radical	ch3oo
393	CH₃OO^-	methylperoxy anion	ch3oo-
394	CH₃OO⁺	methylperoxy cation	ch3oo+
395	CH₂CHOH	ethenol	ch2choh
396	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
397	CH₃OOH	Methyl peroxide	ch3ooh
398	H₂OH₂CO	water formaldehyde dimer	h2oh2co
399	CH₃OHH₂O	methanol water dimer	ch3ohh2o
400	H₂OCH₃OH	water methanol dimer	h2och3oh
401	ZnF₂	Zinc difluoride	znf2
402	ICN	Cyanogen iodide	icn
403	MgCl₂	Magnesium dichloride	mgcl2
404	CaCl₂	Calcium Chloride	cacl2
405	ZnCl₂	Zinc dichloride	zncl2
406	CaBr₂	Calcium dibromide	cabr2
407	CaF₂	Calcium difluoride	caf2
408	BrNO	Nitrosyl bromide	brno
409	INO	Nitrosyl iodide	ino
410	CF₂^-	Difluoromethylene anion	cf2-
411	CF₂⁺	Difluoromethylene cation	cf2+
412	CCl₂	dichloromethylene	ccl2
413	CCl₂^-	dichloromethylene anion	ccl2-
414	CCl₂⁺	dichloromethylene cation	ccl2+
415	SiCl₂	Dichlorosilylene	sicl2
416	FOO	Dioxygen monofluoride radical	foo
417	ClOO	chloroperoxy radical	cloo
418	ClOO⁺	chloroperoxy cation	cloo+
419	OClO⁺	Chlorine dioxide cation	oclo+
420	ClS₂	Sulfur chloride	cls2
421	NF₂	Difluoroamino radical	nf2
422	NF₂⁺	Difluoroamino cation	nf2+
423	SF₂⁺	sulfur difluoride cation	sf2+
424	Cl₂O	Dichlorine monoxide	cl2o
425	BrOCl	Bromine hypochlorite	brocl
426	BrOBr	Bromine oxide	brobr
427	I₃^-	triiodide	i3-
428	HCCF⁺	fluoroacetylene cation	hccf+
429	COHCl	Formyl chloride	cohcl
430	COHBr	Formyl bromide	cohbr
431	BHF₂	Difluoroborane	bhf2
432	BHCl₂	Borane, dichloro-	bhcl2
433	HOClO	Chlorous acid	hoclo
434	CH₂FI	fluoroiodomethane	ch2fi
435	CH₂ClI	chloroiodomethane	ch2cli
436	CH₂BrI	bromoiodomethane	ch2bri
437	CH₂I₂	Diiodomethane	ch2i2
438	CH₂CHF⁺	fluoroethene cation	ch2chf+
439	C₂H₃I	Vinyl iodide	c2h3i
440	CH₃OCl	methyl hypochlorite	ch3ocl
441	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
442	C₂H₅I	Ethyl iodide	c2h5i
443	XeF₂	Xenon difluoride	xef2
444	C₄⁺	Carbon tetramer cation	c4+
445	H₂CCCCH₂	Butatriene	h2cccch2
446	CH₃CCCH₃	2-Butyne	c503173
447	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
448	B(CH₃)₃	trimethylborane	bme3
449	Al(CH₃)₃	trimethyl aluminum	tma
450	C(CH₃)₃	Tert-butyl radical	tbutyl
451	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
452	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
453	SiH(CH₃)₃	trimethylsilane	trimsi
454	C₂N₂⁺	Cyanogen cation	c2n2+
455	P₄	Phosphorus tetramer	p4
456	C₃H₇N	Azetidine	azet
457	C₂H₈N₂	Ethylenediamine	ethdiam
458	CH₃NHNHCH₃	dimethyl hydrazine	dmh
459	As(CH₃)₃	trimethyl arsine	tmas
460	Li₂O₂	dilithium dioxide	li2o2
461	K₂O₂	dipotassium dioxide	k2o2
462	B₂O₂	Diboron dioxide	b2o2
463	CO₃^--	carbonate	co3--
464	NO₃	Nitrogen trioxide	no3
465	SO₃^-	Sulfur trioxide anion	so3-
466	SO₃⁺	Sulfur trioxide cation	so3+
467	TeO₃	Tellurium trioxide	teo3
468	HCO₃^-	bicarbonate anion	hco3-
469	HSO₃	Hydroxysulfonyl radical	hso3
470	C₂H₂CO	cyclopropenone	c2h2co
471	HCCCHO	2-propynal	hcccho
472	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
473	H₂CS₃	thiocarbonic acid	h2cs3
474	CH₃COO^-	acetate anion	ch3coo-
475	H₃BO₃	Boric acid	h3bo3
476	C₃H₄O	2-Propyn-1-ol	c107197
477	C₃H₄O	allenol	c9000071
478	C₃H₄O	Methylketene	c6004440
479	NH₂CONH₂⁺	Urea cation	urea+
480	NH₂CSNH₂	Thiourea	thiourea
481	C₂H₄O₂	1,3-dioxetane	c2h4o2
482	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
483	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
484	HCOOHH₂O	Formic acid water dimer	hcoohh2o
485	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
486	C₂H₅OO	ethylperoxy radical	c2h5oo
487	C₂H₆O₂	1,2-Ethanediol	ethdiol
488	CH₃OOCH₃	dimethylperoxide	dmp
489	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
490	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
491	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
492	C₃H₇SH	1-Propanethiol	prsh
493	CH₃CHSHCH₃	2-Propanethiol	isoprsh
494	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
495	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
496	Na₂F₂	Sodium Fluoride Dimer	na2f2
497	Na₂Cl₂	Disodium dichloride	na2cl2
498	C₂F₂	difluoroacetylene	c2f2
499	C₂Cl₂	dichloroacetylene	c2cl2
500	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

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+

100

H₂I⁺

Iodonium

h2i+

101

Ne^-

Neon atom anion

ne-

102

Ar^-

Argon atom anion

ar-

103

Ar⁺

Argon atom cation

ar+

104

Iron atom

105

Xenon atom

106

NeH⁺

neon hydrogen cation

neh+

107

XeH⁺

Xenon, protonated

xeh+

108

Cobalt atom

cobalt

109

Nickel atom

110

Li₂^-

lithium diatomic anion

li2-

111

NaLi^-

lithium sodium anion

lina-

112

NaLi⁺

lithium sodium cation

lina+

113

LiK

Lithium Potassium

lik

114

NaK

Sodium Potassium

nak

115

NaK⁺

Sodium Potassium diatomic cation

nak+

116

K₂

Potassium diatomic

117

Cu₂

Copper diatomic

cu2

118

Be₂^-

Beryllium diatomic anion

be2-

119

Be₂⁺

Beryllium diatomic cation

be2+

120

Mg₂^-

magnesium diatomic anion

mg2-

121

Mg₂⁺

magnesium diatomic cation

mg2+

122

Ca₂

Calcium diatomic

ca2

123

B₂^-

Boron diatomic anion

b2-

124

Al₂

Aluminum diatomic

al2

125

Al₂^-

aluminum diatomic anion

al2-

126

Al₂⁺

aluminum diatomic cation

al2+

127

CaC

Calcium monocarbide

cac

128

BC^-

boron monocarbide anion

bc-

129

BC⁺

boron monocarbide cation

bc+

130

C₂^-

carbon diatomic anion

c2-

131

SiC^-

silicon monocarbide anion

sic-

132

SiC⁺

silicon monocarbide cation

sic+

133

Si₂

Silicon diatomic

si2

134

Si₂^-

silcon diatomic anion

si2-

135

Si₂⁺

silcon diatomic cation

si2+

136

C₂H⁺

Ethynyl cation

c2h+

137

ZnCH₂

Zinc methylene

znch2

138

CCH₂

vinylidene

139

CuCH₃

monomethyl copper

cuch3

140

ZnCH₃

Zinc monomethyl

znch3

141

CH₃CH

methylmethylene

ch3ch

142

CH₂SiH₂

silaethylene

ch2sih2

143

C₂H₅⁺

Ethyl cation

c2h5+

144

CH₃SiH₃

methyl silane

ch3sih3

145

LiN⁺

Lithium Nitride cation

lin+

146

BeN^-

Beryllium mononitride anion

ben-

147

BN^-

boron nitride anion

bn-

148

AlN^-

aluminum mononitride anion

aln-

149

AlN⁺

aluminum mononitride cation

aln+

150

BN⁺

boron nitride cation

bn+

151

AlN

Aluminum nitride

aln

152

CN⁺

Cyano cation

cn+

153

Carbon monophosphide

154

CP^-

carbon monophosphide anion

cp-

155

CP⁺

carbon monophosphide cation

cp+

156

SiN

Silicon nitride

sin

157

SiN^-

silicon mononitride anion

sin-

158

SiN⁺

silicon mononitride cation

sin+

159

SiP^-

Silicon monophosphide anion

sip-

160

SiP⁺

Silicon monophosphide cation

sip+

161

TiN

Titanium mononitride

tin

162

PN^-

phosphorus nitride anion

pn-

163

PN⁺

phosphorus nitride cation

pn+

164

P₂^-

phosphorus diatomic anion

p2-

165

P₂⁺

phosphorus diatomic cation

p2+

166

SbN

Antimony nitride

sbn

167

As₂

Arsenic diatomic

as2

168

HNB

hydrogen nitrogen boron

hnb

169

HCN^-

Hydrogen cyanide anion

hcn-

170

NNH

Dinitrogen monohydride

nnh

171

HPO

Hydrogen phosphorus oxide

hpo

172

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

173

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

174

H₂CN⁺

hydrocyanonium cation

h2cn+

175

HCNH⁺

N-protonated HCN

hcnh+

176

P₂H₄

Diphosphine

p2h4

177

CH₃NH₃⁺

protonated methylamine

ch3nh3+

178

LiO^-

lithium oxide anion

lio-

179

LiO⁺

lithium oxide cation

lio+

180

NaO^-

sodium oxide anion

nao-

181

NaO⁺

sodium oxide cation

nao+

182

Potassium monoxide

183

KO⁺

Potassium monoxide cation

ko+

184

CuO

Copper Monoxide

cuo

185

BeO^-

Beryllium monoxide anion

beo-

186

BeS

beryllium sulfide

bes

187

MgO

magnesium oxide

mgo

188

MgO^-

magnesium oxide anion

mgo-

189

MgO⁺

magnesium oxide cation

mgo+

190

CaO

Calcium monoxide

cao

191

MgS

magnesium sulfide

mgs

192

MgS^-

magnesium sulfide anion

mgs-

193

MgS⁺

magnesium sulfide cation

mgs+

194

CaS

Calcium sulfide

cas

195

ZnO

zinc monoxide

zno

196

ZnS

Zinc sulfide

zns

197

BeS^-

Beryllium monosulfide anion

bes-

198

BeS⁺

Beryllium monosulfide cation

bes+

199

BO^-

boron monoxide anion

bo-

200

AlO

Aluminum monoxide

alo

201

AlO^-

Aluminum monoxide anion

alo-

202

AlO⁺

aluminum monoxide cation

alo+

203

boron sulfide

204

BS^-

boron monosulfide anion

bs-

205

BS⁺

boron monosulfide cation

bs+

206

AlS

Aluminum sulfide

als

207

AlS^-

aluminum monosulfide anion

als-

208

AlS⁺

aluminum monosulfide cation

als+

209

BO⁺

boron monoxide cation

bo+

210

CS^-

carbon monosulfide anion

cs-

211

CS⁺

carbon monosulfide cation

cs+

212

SiO^-

silicon monoxide anion

sio-

213

SiO⁺

silicon monoxide cation

sio+

214

SiS^-

silicon monosulfide anion

sis-

215

SiS⁺

silicon monosulfide cation

sis+

216

CSe^-

Carbon monoselenide anion

cse-

217

CSe⁺

Carbon monoselenide cation

cse+

218

NS⁺

nitrogen sulfide cation

ns+

219

PO^-

phosphorus monoxide anion

po-

220

PO⁺

phosphorus monoxide cation

po+

221

PS^-

phosphorus monosulfide anion

ps-

222

PS⁺

phosphorus monosulfide cation

ps+

223

AsO

Arsenic monoxide

aso

224

SO^-

sulfur monoxide anion

so-

225

S₂^-

sulfur diatomic anion

s2-

226

S₂⁺

sulfur diatomic cation

s2+

227

SeO^-

selenium monoxide anion

seo-

228

SeO⁺

selenium monoxide cation

seo+

229

SeS

Selenium monosulfide

ses

230

SeS^-

selenium monosulfide anion

ses-

231

SeS⁺

selenium monosulfide cation

ses+

232

TeO

Tellurium monoxide

teo

233

Se₂^-

selenium diatomic anion

se2-

234

Se₂⁺

selenium diatomic cation

se2+

235

Te₂

Tellurium diatomic

te2

236

NaOH

sodium hydroxide

naoh

237

KOH

Potassium hydroxide

koh

238

MgOH

magnesium hydroxide

mgoh

239

CaOH

Calcium monohydroxide

caoh

240

HCS

Thioformyl radical

hcs

241

HCS^-

Thioformyl anion

hcs-

242

HCS⁺

Thioformyl cation

hcs+

243

HNO^-

Nitrosyl hydride anion

hno-

244

HNS

Sulfur imide

hns

245

HO₂^-

Hydroperoxy anion

ho2-

246

CH₃O

Methoxy radical

ch3o

247

CH₃S

thiomethoxy

ch3s

248

H₂ONH₃

Water Ammonia Dimer

h2onh3

249

LiCl^-

lithium chloride anion

licl-

250

LiCl⁺

lithium chloride cation

licl+

251

NaF^-

sodium fluoride anion

naf-

252

Potassium Fluoride

253

NaCl^-

sodium chloride anion

nacl-

254

NaCl⁺

sodium chloride cation

nacl+

255

KCl

Potassium Chloride

kcl

256

CuF

Copper monofluoride

cuf

257

LiBr^-

lithium bromide anion

libr-

258

LiBr⁺

lithium bromide cation

libr+

259

CuCl

Copper monochloride

cucl

260

NaBr

Sodium Bromide

nabr

261

NaBr^-

sodium bromide anion

nabr-

262

NaBr⁺

sodium bromide cation

nabr+

263

KBr

Potassium Bromide

kbr

264

LiI

Lithium Iodide

lii

265

NaI

Sodium Iodide

nai

266

Potassium Iodide

267

LiF^-

lithium fluoride anion

lif-

268

BeF

Beryllium monofluoride

bef

269

BeF⁺

Beryllium monofluoride cation

bef+

270

BeCl

beryllium monochloride

becl

271

MgF

Magnesium monofluoride

mgf

272

MgF^-

magnesium fluoride anion

mgf-

273

CaF

Calcium monofluoride

caf

274

MgCl

magnesium monochloride

mgcl

275

MgCl^-

magnesium monochloride anion

mgcl-

276

MgCl⁺

magnesium monochloride cation

mgcl+

277

CaCl

calcium monochloride

cacl

278

ZnF^-

Zinc monofluoride anion

znf-

279

ZnF⁺

Zinc monofluoride cation

znf+

280

ZnCl

Zinc monochloride

zncl

281

CaBr

Calcium monobromide

cabr

282

BeCl^-

beryllium monochloride anion

becl-

283

BeCl⁺

beryllium monochloride cation

becl+

284

BF^-

Boron monofluoride anion

bf-

285

BF⁺

Boron monofluoride cation

bf+

286

AlF^-

Aluminum monofluoride anion

alf-

287

AlF⁺

Aluminum monofluoride cation

alf+

288

BCl

boron monochloride

bcl

289

BCl^-

boron monochloride anion

bcl-

290

BCl⁺

boron monochloride cation

bcl+

291

AlCl^-

aluminum monochloride anion

alcl-

292

AlCl⁺

aluminum monochloride cation

alcl+

293

AlI

Aluminum monoiodide

ali

294

CF^-

carbon monofluoride anion

cf-

295

CF⁺

carbon monofluoride cation

cf+

296

CCl

carbon monochloride

ccl

297

CCl^-

carbon monochloride anion

ccl-

298

CCl⁺

carbon monochloride cation

ccl+

299

SiCl^-

silicon monochloride anion

sicl-

300

SiCl⁺

silicon monochloride cation

sicl+

301

nitrogen fluoride

302

NF^-

nitrogen monofluorine anion

nf-

303

NF⁺

nitrogen monofluoirde cation

nf+

304

NCl^-

nitrogen monochloride anion

ncl-

305

NCl⁺

nitrogen monochloride cation

ncl+

306

phosphorus monofluoride

307

PF^-

phosphorus monofluoride anion

pf-

308

PF⁺

phosphorus monofluoride cation

pf+

309

PCl

phosphorus chloride

pcl

310

PCl^-

phosphorus monochloride anion

pcl-

311

PCl⁺

phosphorus monochloride cation

pcl+

312

SbF

Antimony monofluoride

sbf

313

SbCl

Antimony monochloride

sbcl

314

FO^-

flourine oxide anion

fo-

315

FO⁺

fluorine monoxide cation

fo+

316

ClO^-

chlorine monoxide anion

clo-

317

SF^-

sulfur monofluoride anion

sf-

318

SCl^-

sulfur monochloride anion

scl-

319

Iodine monoxide

320

ClF^-

clorine monofluoride anion

clf-

321

BrF^-

bromine fluoride anion

brf-

322

BrF⁺

bromine fluoride cation

brf+

323

BrCl^-

bromine chloride anion

brcl-

324

BrCl⁺

bromine chloride cation

brcl+

325

Iodine monofluoride

326

ICl

Iodine monochloride

icl

327

IBr

Iodine monobromide

ibr

328

I₂

Iodine diatomic

329

I₂⁺

Iodine diatomic cation

i2+

330

DOCl

Hypochlorous acid-d

docl

331

HOI

Hypoiodous acid

hoi

332

FHF

Hydrogen difluoride

fhf

333

NH₂F

monofluoroamine

nh2f

334

H₂F₂

Hydrogen fluoride dimer

h2f2

335

CH₃I

methyl iodide

ch3i

336

SiH₃I

Silyl Iodide

sih3i

337

C₃⁺

carbon trimer cation

c3+

338

C₃H₃

Propargyl radical

propargyl

339

C₃H₃^-

Propargyl anion

c3h3-

340

C₃H₃⁺

cyclopropenyl cation

cpr+

341

C₃H₃⁺

Propargyl cation

c3h3+

342

Zn(CH₃)₂

dimethyl zinc

dmz

343

KCN

Potassium cyanide

kcn

344

CuCN

Copper cyanide

cucn

345

N₃^-

azide anion

n3-

346

HCNN

diazomethyl radical

hcnn

347

CH₂N₂

diazirine

ch2n2

348

CH₂NN

diazomethane

ch2nn

349

NHCHNH₂

aminomethanimine

cn2h4

350

C₂H₅N

Aziridine

c2h5n

351

CH₂CHNH₂

aminoethene

352

CH₂NCH₃

N-methylmethanimine

nmm

353

NH₂BHNH₂

diaminoborane

nh2bhnh2

354

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

355

CNO^-

fulminate

cno-

356

NCO^-

cyanate

nco-

357

SCN

thiocyanato radical

scn

358

SCN^-

thiocyanide anion

scn-

359

BO₂

Boron dioxide

bo2

360

BO₂^-

Boron dioxide anion

bo2-

361

BO₂⁺

Boron dioxide cation

bo2+

362

N₂O⁺

Nitrous oxide cation

n2o+

363

CO₂^-

Carbon dioxide anion

co2-

364

OCS⁺

Carbonyl sulfide cation

cos+

365

SiO₂

silicon dioxide

sio2

366

CS₂⁺

Carbon disulfide cation

cs2+

367

SCTe

Carbon sulfide Telluride

scte

368

NO₂^-

Nitrogen dioxide anion

no2-

369

PO₂

Phosphorus dioxide

po2

370

PO₂^-

Phosphorus dioxide anion

po2-

371

PO₂⁺

Phosphorus dioxide cation

po2+

372

O₃^-

Ozone anion

o3-

373

O₃⁺

Ozone cation

o3+

374

SO₂^-

Sulfur dioxide anion

so2-

375

SO₂⁺

Sulfur dioxide cation

so2+

376

TeO₂

Tellurium Dioxide

teo2

377

CS₂H⁺

Carbon disulfide, protonated

cs2h+

378

HNCO

Isocyanic acid

hnco

379

HOCN

cyanic acid

hocn

380

HCO₂^-

formate anion

hco2-

381

HNNO

nitrosoazane

hnno

382

HOCO⁺

Hydrocarboxyl cation

hoco+

383

HNO₂

Nitrous acid

hno2

384

HNO₂⁺

nitrous acid cation

hno2+

385

CH₂CO⁺

Ketene cation

ch2co+

386

HCCOH

ethynol

hccoh

387

CH₂CHO

Vinyloxy radical

ch2cho

388

CH₃CO

Acetyl radical

ch3co

389

CH₃CO^-

Acetyl anion

ch3co-

390

CH₃CO⁺

acetyl cation

ch3co+

391

CH₂OOH

CH2OOH radical

ch2ooh

392

CH₃OO

methylperoxy radical

ch3oo

393

CH₃OO^-

methylperoxy anion

ch3oo-

394

CH₃OO⁺

methylperoxy cation

ch3oo+

395

CH₂CHOH

ethenol

ch2choh

396

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

397

CH₃OOH

Methyl peroxide

ch3ooh

398

H₂OH₂CO

water formaldehyde dimer

h2oh2co

399

CH₃OHH₂O

methanol water dimer

ch3ohh2o

400

H₂OCH₃OH

water methanol dimer

h2och3oh

401

ZnF₂

Zinc difluoride

znf2

402

ICN

Cyanogen iodide

icn

403

MgCl₂

Magnesium dichloride

mgcl2

404

CaCl₂

Calcium Chloride

cacl2

405

ZnCl₂

Zinc dichloride

zncl2

406

CaBr₂

Calcium dibromide

cabr2

407

CaF₂

Calcium difluoride

caf2

408

BrNO

Nitrosyl bromide

brno

409

INO

Nitrosyl iodide

ino

410

CF₂^-

Difluoromethylene anion

cf2-

411

CF₂⁺

Difluoromethylene cation

cf2+

412

CCl₂

dichloromethylene

ccl2

413

CCl₂^-

dichloromethylene anion

ccl2-

414

CCl₂⁺

dichloromethylene cation

ccl2+

415

SiCl₂

Dichlorosilylene

sicl2

416

FOO

Dioxygen monofluoride radical

foo

417

ClOO

chloroperoxy radical

cloo

418

ClOO⁺

chloroperoxy cation

cloo+

419

OClO⁺

Chlorine dioxide cation

oclo+

420

ClS₂

Sulfur chloride

cls2

421

NF₂

Difluoroamino radical

nf2

422

NF₂⁺

Difluoroamino cation

nf2+

423

SF₂⁺

sulfur difluoride cation

sf2+

424

Cl₂O

Dichlorine monoxide

cl2o

425

BrOCl

Bromine hypochlorite

brocl

426

BrOBr

Bromine oxide

brobr

427

I₃^-

triiodide

i3-

428

HCCF⁺

fluoroacetylene cation

hccf+

429

COHCl

Formyl chloride

cohcl

430

COHBr

Formyl bromide

cohbr

431

BHF₂

Difluoroborane

bhf2

432

BHCl₂

Borane, dichloro-

bhcl2

433

HOClO

Chlorous acid

hoclo

434

CH₂FI

fluoroiodomethane

ch2fi

435

CH₂ClI

chloroiodomethane

ch2cli

436

CH₂BrI

bromoiodomethane

ch2bri

437

CH₂I₂

Diiodomethane

ch2i2

438

CH₂CHF⁺

fluoroethene cation

ch2chf+

439

C₂H₃I

Vinyl iodide

c2h3i

440

CH₃OCl

methyl hypochlorite

ch3ocl

441

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

442

C₂H₅I

Ethyl iodide

c2h5i

443

XeF₂

Xenon difluoride

xef2

444

C₄⁺

Carbon tetramer cation

c4+

445

H₂CCCCH₂

Butatriene

h2cccch2

446

CH₃CCCH₃

2-Butyne

c503173

447

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

448

B(CH₃)₃

trimethylborane

bme3

449

Al(CH₃)₃

trimethyl aluminum

tma

450

C(CH₃)₃

Tert-butyl radical

tbutyl

451

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

452

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

453

SiH(CH₃)₃

trimethylsilane

trimsi

454

C₂N₂⁺

Cyanogen cation

c2n2+

455

P₄

Phosphorus tetramer

456

C₃H₇N

Azetidine

azet

457

C₂H₈N₂

Ethylenediamine

ethdiam

458

CH₃NHNHCH₃

dimethyl hydrazine

dmh

459

As(CH₃)₃

trimethyl arsine

tmas

460

Li₂O₂

dilithium dioxide

li2o2

461

K₂O₂

dipotassium dioxide

k2o2

462

B₂O₂

Diboron dioxide

b2o2

463

CO₃^--

carbonate

co3--

464

NO₃

Nitrogen trioxide

no3

465

SO₃^-

Sulfur trioxide anion

so3-

466

SO₃⁺

Sulfur trioxide cation

so3+

467

TeO₃

Tellurium trioxide

teo3

468

HCO₃^-

bicarbonate anion

hco3-

469

HSO₃

Hydroxysulfonyl radical

hso3

470

C₂H₂CO

cyclopropenone

c2h2co

471

HCCCHO

2-propynal

hcccho

472

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

473

H₂CS₃

thiocarbonic acid

h2cs3

474

CH₃COO^-

acetate anion

ch3coo-

475

H₃BO₃

Boric acid

h3bo3

476

C₃H₄O

2-Propyn-1-ol

c107197

477

C₃H₄O

allenol

c9000071

478

C₃H₄O

Methylketene

c6004440

479

NH₂CONH₂⁺

Urea cation

urea+

480

NH₂CSNH₂

Thiourea

thiourea

481

C₂H₄O₂

1,3-dioxetane

c2h4o2

482

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

483

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

484

HCOOHH₂O

Formic acid water dimer

hcoohh2o

485

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

486

C₂H₅OO

ethylperoxy radical

c2h5oo

487

C₂H₆O₂

1,2-Ethanediol

ethdiol

488

CH₃OOCH₃

dimethylperoxide

dmp

489

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

490

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

491

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

492

C₃H₇SH

1-Propanethiol

prsh

493

CH₃CHSHCH₃

2-Propanethiol

isoprsh

494

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

495

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

496

Na₂F₂

Sodium Fluoride Dimer

na2f2

497

Na₂Cl₂

Disodium dichloride

na2cl2

498

C₂F₂

difluoroacetylene

c2f2

499

C₂Cl₂

dichloroacetylene

c2cl2

500

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

501

BrONO

Bromine nitrite

brono

502

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

503

COFCl

Carbonic chloride fluoride

cofcl

504

COBr₂

Carbonic dibromide

cobr2

505

BF₃^-

Borane, trifluoro- anion

bf3-

506

AlF₂Cl

Aluminum chloride difluoride

alclf2

507

AlFCl₂

Aluminum dichloride fluoride

alcl2f

508

AlCl₃

Aluminum trichloride

alcl3

509

AlBr₃

Aluminum Bromide

albr3

510

ClO₃

Chlorine trioxide

clo3

511

ClO₃^-

chlorate anion

clo3-

512

BrO₃^-

Bromate anion

bro3-

513

CF₃

Trifluoromethyl radical

cf3

514

CCl₃

Trichloromethyl radical

ccl3

515

CCl₃^-

Trichloromethyl anion

ccl3-

516

CCl₃⁺

Trichloromethyl cation

ccl3+

517

SiCl₃

trichlorosilyl radical

sicl3

518

SiCl₃⁺

trichlorosilyl cation

sicl3+

519

FSSF

Difluorodisulfane

fssf

520

S₂F₂

Thio-thionyl fluoride

s2f2

521

SeOCl₂

selenium oxychloride

seocl2

522

NF₃^-

Nitrogen trifluoride anion

nf3-

523

NF₃⁺

Nitrogen trifluoride cation

nf3+

524

SbF₃

Antimony Trifluoride

sbf3

525

SbCl₃

Antimony Trichloride

sbcl3

526

AsBr₃

Arsenic tribromide

asbr3

527

NI₃

Nitrogen triiodide

ni3

528

PI₃

Phosphorus triiodide

pi3

529

ClSSCl

Disulfur dichloride

s2cl2

530

BrF₃

Bromine trifluoride

brf3

531

IF₃

iodone trifluoride

if3

532

CHF₂Cl

difluorochloromethane

chf2cl

533

CHF₂I

difluoroiodomethane

chf2i

534

CHFClI

fluorochloroiodomethane

chfcli

535

CHCl₂I

dichloroiodomethane

chcl2i

536

CHClBr₂

Methane, dibromochloro-

chclbr2

537

CHI₃

Iodoform

chi3

538

C₂H₂F₂

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

c2h2f2e

539

C₂H₂F₂

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

c2h2f2z

540

CHClCHCl

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

chclchcle

541

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

542

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

543

CH₂ClCHO

chloroacetaldehyde

ch2clcho

544

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

545

CH₂CFCH₃

2-fluoropropene

2fpro

546

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

547

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

548

CH₃CH₂CH₂Br

n-propyl bromide

prbr

549

CH₃CHBrCH₃

i-propyl bromide

iprbr

550

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

551

C₅H₅

cyclopentadienyl radical

c5h5

552

C₅H₅^-

cylopentadienyl anion

c5h5-

553

C₅H₆

1,3-Cyclopentadiene

c542927

554

C₅H₆

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

c78808

555

C₅H₆

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

c2004695

556

C₅H₆

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

c1574409

557

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

558

C₅H₆

Cyclopropylacetylene

c6746947

559

C₅H₇

1,3-pentadienyl radical

pdyl

560

C₅H₇

cyclopentenyl radical

cpyl

561

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

562

C₅H₈

1,2-Pentadiene

c591957

563

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

564

C₅H₈

1,3-Pentadiene, (E)-

c2004708

565

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

566

C₅H₈

1,4-Pentadiene

c591935

567

C₅H₈

1-pentyne

a1pentyne

568

C₅H₈

2,3-Pentadiene

c591968

569

C₅H₈

Cyclobutane, methylene-

c1120565

570

C₅H₈

Cyclopentene

c142290

571

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

572

C₅H₁₀

1-Butene, 2-methyl-

c563462

573

C₅H₁₀

2-Butene, 2-methyl-

c513359

574

C₅H₁₀

2-Pentene, (E)-

c646048

575

C₅H₁₀

2-Pentene, (Z)-

c627203

576

C₅H₁₀

Cyclopentane

c287923

577

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

578

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

579

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

580

C₅H₁₂

Butane, 2-methyl-

buta2

581

C₅H₁₂

Pentane

pentane

582

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

583

Si(CH₃)₄

tetramethylsilane

tms

584

N₂O₃

Dinitrogen trioxide

n2o3

585

C₃H₂N₂

Malononitrile

c3h2n2

586

C₂H₃N₃

1H-1,2,4-Triazole

c288880

587

C₃H₄N₂

1H-Pyrazole

1hpyraz

588

C₄H₅N

(E)-2-Butenenitrile

c627269

589

C₄H₅N

(Z)-2-Butenenitrile

c1190767

590

C₄H₅N

2H-pyrrole

pyrrole2

591

C₄H₅N

3H-pyrrole

pyrrole3

592

C₄H₅N

Cyclopropanecarbonitrile

c5500210

593

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

594

C₃H₆N₂

3-Aminopropionitrile

c151188

595

C₅H₈

Bicyclo[2.1.0]pentane

c185944

596

C₅H₈

Spiropentane

c157404

597

C₄H₉N

Cyclobutylamine

cbam

598

C₄H₉N

Pyrrolidine

pyrrolidine

599

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

600

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

601

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

602

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

603

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

604

C₃O₂⁺

Carbon suboxide cation

c3o2+

605

CaCO₃

Calcium Carbonate

caco3

606

PO₄^---

phosphate

po4---

607

SO₄^--

sulfate

so4--

608

HSO₄^-

bisulfate anion

hso4-

609

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

610

H₂SO₄

Sulfuric acid

h2so4

611

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

612

CH₃NO₃

Methyl nitrate

ch3no3

613

H₃PO₄

Phosphoric Acid

h3po4

614

C₄H₄O⁺

Furan cation

furan+

615

C₄H₄S

Thiophene

furans

616

C₃H₄O₂

β–Propiolactone

beta

617

C₃H₄O₂

2-Propenoic acid

propenoic2

618

C₃H₄O₂

propanedial

619

C₃H₄O₂

propenalol

620

C₂H₄O₃

trioxolane124

triox

621

HOCH₂COOH

Hydroxyacetic acid

hac

622

CH₂CHCONH₂

Acrylamide

c79061

623

CH₅N₃S

Hydrazinecarbothioamide

c79196

624

H₂NCH₂COOH

Glycine

glycine

625

C₄H₆O

cis-2-butenal

butenal2c

626

C₄H₆O

Cyclobutanone

cbutone

627

C₄H₆O

Furan, 2,3-dihydro-

furan23h

628

C₄H₆O

Furan, 2,5-dihydro-

furan25h

629

CH₂CHOCHCH₂

Vinyl ether

vinylether

630

CHOCHCHCH₃

2-Butenal

butenal2

631

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

632

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

633

C₂H₆N₂O

Urea, methyl-

c598505

634

C₃H₆O₂

1,3-Dioxolane

dioxolane

635

CH₃COOCH₃

methyl acetate

aame

636

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

637

C₃H₇NO

dimethylformamide

dmf

638

C₃H₇NO

Propanamide

propanam

639

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

640

C₄H₈O

Cyclobutanol

c2919235

641

C₄H₈O

Furan, tetrahydro-

thf

642

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

643

CH₃COCH₂CH₃

2-Butanone

buta2one

644

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

645

CHOCH₂CH₂CH₃

Butanal

butanal

646

C₃H₈O₂

1,3-Propanediol

c504632

647

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

648

C₃H₈O₂

Methane, dimethoxy-

c109875

649

C₃H₈O₂

Propylene glycol

c57556

650

C₃H₈S₂

1,3-Propanedithiol

c109808

651

C₄H₁₀O

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

butanol2

652

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

653

C₄H₁₀O

Propane, 2-methoxy-

c598538

654

C₄H₁₀O⁺

1-Butanol cation

butanol1+

655

C₂H₅SC₂H₅

Diethyl sulfide

etset

656

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

657

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

658

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

659

FNO₃

Fluorine nitrate

fno3

660

ClONO₂

Chlorine nitrate

clono2

661

TiCl₄

Titanium tetrachloride

ticl4

662

ClO₄^-

perchlorate anion

clo4-

663

BF₄^-

tetrafluoroboron anion

bf4-

664

ClFO₃

Perchloryl fluoride

clfo3

665

SO₂Cl₂

Sulfuryl chloride

so2cl2

666

F₃NO

Nitrogen trifluoride oxide

f3no

667

F₃PO

Phosphoryl fluoride

pf3o

668

Cl₃PO

Phosphoryl chloride

pcl3o

669

CF₄

Carbon tetrafluoride

cf4

670

SiF₄

Silicon tetrafluoride

sif4

671

CFCl₃

Trichloromonofluoromethane

cfcl3

672

CCl₄⁺

Carbon tetrachloride cation

ccl4+

673

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

674

SiCl₄

Silane, tetrachloro-

sicl4

675

CF₃I

trifluoroiodomethane

cf3i

676

CBrCl₃

Methane, bromotrichloro-

cbrcl3

677

CCl₃I

trichloroiodomethane

ccl3i

678

CFClBrI

fluorochlorobromoiodomethane

cfclbri

679

CF₂I₂

difluorodiiodomethane

cf2i2

680

CBr₄

Carbon tetrabromide

cbr4

681

CCl₂I₂

dichlorodiiodomethane

ccl2i2

682

CBr₃I

tribromoiododmethane

cbr3i

683

CI₄

tetraiodomethane

ci4

684

SiI₄

silicon tetraiodide

sii4

685

C₂HF₃

Trifluoroethylene

c2hf3

686

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

687

CHClCCl₂

Trichloroethylene

chclccl2

688

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

689

HSO₃F

Fluorosulfonic acid

hso3f

690

CHClCCHCl

1,3-dichloroallene

chclcchcl

691

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

692

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

693

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

694

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

695

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

696

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

697

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

698

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

699

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

700

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

701

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

702

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

703

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

704

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

705

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

706

CH₃CClCHCH₃

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

bute2cl2e

707

CH₃CClCHCH₃

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

bute2cl2z

708

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

709

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

710

C₄H₉F

1-fluorobutane

butaf1

711

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

712

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

713

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

714

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

715

XeF₄

Xenon tetrafluoride

xef4

716

C₆H₄

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

c6h4e

717

C₆H₄

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

c6h4z

718

C₆H₄

Benzyne

benzyne

719

C₆H₅

phenyl

720

C₆H₆

2,4-Hexadiyne

hexadiyne

721

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

722

C₆H₆⁺

Benzene cation

c6h6+

723

C₆H₈

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

c821078

724

C₆H₈

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

hexatri135

725

C₆H₈

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

hetr234c

726

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

727

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

728

C₆H₈

3-Methylenecyclopentene

c930267

729

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

730

C₆H₈

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

c30830207

731

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

732

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

733

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

734

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

735

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

736

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

737

C₆H₁₀

1-Hexyne

hexyne1

738

C₆H₁₀

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

hexdi24ee

739

C₆H₁₀

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

hexdi24ez

740

C₆H₁₀

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

hexdi24zz

741

C₆H₁₀

2-Hexyne

c764352

742

C₆H₁₀

cyclohexene

743

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

744

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

745

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

746

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

747

C₆H₁₂

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

dmcb12t

748

C₆H₁₂

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

dmcb13t

749

C₆H₁₂

(E)-2-Hexene

e2hexene

750

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

751

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

752

C₆H₁₂

(Z)-hex-2-ene

z2hexene

753

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

754

C₆H₁₂

3-methylenepentane

c760214

755

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

756

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

757

C₆H₁₂

Cyclohexane

cyclohexane

758

C₆H₁₂

Cyclopentane, methyl-

c96377

759

C₆H₁₂

Ethylcyclobutane

c4806615

760

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

761

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

762

C₆H₁₄

Hexane

hexane

763

C₆H₁₄

Pentane, 2-methyl-

penta2

764

C₆H₁₄

Pentane, 3-methyl-

penta3

765

C₄N₂

2-Butynedinitrile

c4n2

766

C₂H₂N₄

sym-tetrazine

ttz

767

C₃H₃N₃

1,3,5-Triazine

triazine135

768

CH₃N₅

5-Aminotetrazole

c4418615

769

C₄H₄N₂

1,3-Diazine

diazine13

770

C₄H₄N₂

Pyrazine

pyrazine

771

C₄H₄N₂

Pyridazine

pyridazine

772

C₄H₄N₂

Succinonitrile

c110612

773

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

774

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

775

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

776

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

777

C₅H₅N

E-2,4-pentadienenitrile

bdcn

778

C₅H₅N

Pyridine

pyridine

779

B₃N₃H₆

borazine

780

C₆H₆

Fulvene

fulvene

781

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

782

C₅H₇N

(E)-2-Pentenenitrile

c26294984

783

C₅H₇N

(E)-3-Pentenenitrile

c16529661

784

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

785

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

786

C₅H₇N

Cyclobutanecarbonitrile

c4426113

787

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

788

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

789

C₅H₉N

Pentanenitrile

c110598

790

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

791

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

792

C₅H₁₁N

Cyclopentanamine

cypentam

793

C₅H₁₁N

Piperidine

piper

794

C₄H₁₂N₂

1,2-Butanediamine

c4426486

795

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

796

Li₂CO₃

Lithium Carbonate

li2co3

797

C₂O₄^--

oxalate anion

c2o4

798

N₂O₄

Dinitrogen tetroxide

n2o4

799

C₂H₃NO₃

Oxamic acid

oxamic

800

C₄H₄O₂

2(5H)-Furanone

furanone

801

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

802

C₂H₄N₂O₂

Oxalamide

oxalamide

803

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

804

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

805

C₄H₅NO

3-Methylisoxazole

isox3m

806

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

807

C₄H₅NS

4-Methylthiazole

c693958

808

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

809

C₅H₆O

2-methylfuran

furan2m

810

C₅H₆O

3-Methylfuran

furan3m

811

C₅H₆S

Thiophene, 2-methyl-

c554143

812

C₅H₆S

Thiophene, 3-methyl-

c616444

813

C₄H₆O₂

2,3-Butanedione

c431038

814

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

815

C₄H₆O₂

Crotonic Acid

crot

816

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

817

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

818

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

819

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

820

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

821

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

822

C₄H₆OS

Vinyl sulfoxide

c1115157

823

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

824

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

825

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

826

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

827

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

828

C₄H₇NO

2-Pyrrolidinone

c616455

829

C₄H₇NO

Methacrylamide

c79390

830

C₄H₇NO

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

c1120645

831

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

832

C₃H₇ONO

Propyl nitrite

prono

833

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

834

CH₃CH(NH₂)COOH

Alanine

alanine

835

CH₃NHCH₂COOH

Sarcosine

sarcosine

836

NH₂CH₂CH₂COOH

β–alanine

betaalanine

837

NH₂COOC₂H₅

Urethane

urethane

838

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

839

C₅H₈O

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

c1487156

840

C₅H₈O

Methyl cyclopropyl ketone

c765435

841

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

842

NH₂CONHC₂H₅

Urea, ethyl-

c625525

843

C₄H₈O₂

1,3-Dioxane

dioxan13

844

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

845

C₄H₈O₂

1,4-Dioxane

dioxan14

846

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

847

C₄H₈OS

s-Ethyl thioacetate

c625605

848

C₃H₈O₃

1,2,3-Propanetriol

glycerin

849

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

850

C₄H₉NO

Butanamide

c541355

851

C₄H₉NO

Propanamide, 2-methyl-

c563837

852

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

853

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

854

C₅H₁₀O

2-Pentanone

mpk

855

C₅H₁₀O

Cyclopentanol

c96413

856

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

857

C₅H₁₀O

Pentanal

pal

858

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

859

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

860

C₅H₁₀S

Cyclopentanethiol

c1679078

861

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

862

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

863

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

864

C₄H₁₀O₂

1,3-Butanediol

budiol13

865

C₄H₁₀O₂

1,4-Butanediol

budiol14

866

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

867

C₄H₁₀OS

Diethyl sulfoxide

c70291

868

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

869

C₄H₁₁NO

Diethylhydroxylamine

c3710847

870

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

871

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

872

C₅H₁₂O

1-Pentanol

pentanol1

873

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

874

C₅H₁₂O

2-Pentanol

peol2

875

C₅H₁₂O

3-Pentanol

pentan3ol

876

C₅H₁₂O

Butane, 1-methoxy-

meobu

877

C₅H₁₂O

Propane, 1-ethoxy-

proet

878

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

879

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

880

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

881

C₅H₁₂S

1-Pentanethiol

c110667

882

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

883

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

884

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

885

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

886

C₅H₁₂S

Ethyl propyl sulfide

c4110503

887

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

888

C₅H₁₂S

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

c6163640

889

CF₃CN

Acetonitrile, trifluoro-

cf3cn

890

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

891

B₂F₄

Diboron tetrafluoride

b2f4

892

B₂Cl₄

Diboron tetrachloride

b2cl4

893

C₂F₄

Tetrafluoroethylene

c2f4

894

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

895

C₂FCl₃

fluorotrichloroethene

c2fcl3

896

C₂Cl₄

Tetrachloroethylene

c2cl4

897

AsF₅

Arsenic pentafluoride

asf5

898

PCl₅

Phosphorus pentachloride

pcl5

899

SbCl₅

Antimony pentachloride

sbcl5

900

BrF₅

bromine pentafluoride

brf5

901

ClF₅

chlorinepentafluoride

clf5

902

IF₅

pentafluoroiodine

if5

903

CF₃CHO

trifluoroacetaldehyde

cf3cho

904

CCl₃CHO

trichloroacetaldehyde

ccl3cho

905

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

906

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

907

CF₃COOH

trifluoroacetic acid

cf3cooh

908

C₄H₃ClO

Furan, 2-chloro

fur2cl

909

C₄H₃ClO

Furan,3-chloro

fur3cl

910

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

911

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

912

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

913

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

914

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

915

C₄H₈Cl₂

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

c2211678

916

C₄H₈Cl₂

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

c4028562

917

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

918

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

919

C₆H₅CH₂

benzyl radical

benzyl

920

C₆H₅CH₃

toluene

921

C₇H₈

cycloheptatriene

cht

922

C₇H₈

Norbornadiene

norbor

923

C₇H₈

Quadricyclane

qucy

924

C₇H₁₆

2-methylhexane

2mhex

925

C₇H₁₆

3-methylhexane

hex3m

926

C₇H₁₆

heptane

927

C₆H₇N

2-Methylpyridine

928

C₆H₅NH₂

aniline

929

C₆H₁₃N

2-Methylpiperidine

pip2m

930

C₆H₁₃N

cyclohexanamine

cham

931

C₆H₁₅N

triethylamine

tea

932

N₂O₅

Dinitrogen pentoxide

n2o5

933

C₄H₂O₃

Maleic Anhydride

malan

934

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

935

C₆H₅O

phenoxy radical

phenoxy

936

C₅H₅NO

2(1H)-Pyridinone

c72762006

937

C₅H₅NO

2(3H)-Pyridinone

c9000048

938

C₅H₅NO

2(5H)-Pyridinone

c9000037

939

C₅H₅NO

2-Pyridinol

c109104

940

C₅H₅NO

3(2H)-Pyridinone

c9000004

941

C₅H₅NO

3(4H)-Pyridinone

c9000026

942

C₅H₅NO

3(6H)-Pyridinone

c9000015

943

C₅H₅NO

3-Pyridinol

c109002

944

C₅H₅NO

4(1H)-Pryidinone

c9000060

945

C₅H₅NO

4(3H)-Pryidinone

c9000059

946

C₅H₅NO

4-Pyridinol

c626642

947

C₆H₅OH

phenol

948

C₆H₆O

2,4-Cyclohexadienone

c24599573

949

C₆H₅SH

Benzenethiol

phsh

950

HO₂CCHNH₂CH₂OH

Serine

serine

951

C₄H₈O₂S

Sulfolane

sulfolane

952

CH(C₂H₃)₃

trivinyl methane

tvm

953

C₆H₁₀O

cyclohexanone

chexo

954

C₆H₁₂O

hexanal

c6h12o

955

C₃H₇OC₃H₇

di-n-propyl ether

propr

956

CF₃COF

trifluoroacetyl fluoride

cf3cof

957

CF₃COCl

trifluoroacetyl chloride

cf3cocl

958

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

959

CF₃CHCl₂

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

cf3chcl2

960

CHCl₂CClF₂

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

chcl2cclf2

961

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

962

C₆H₅F

Fluorobenzene

bzf

963

C₆H₅Cl

chlorobenzene

bzcl

964

C₆H₅Br

bromobenzene

bzbr

965

C₆H₅CCH

phenylacetylene

phac

966

C₈H₆

benzocyclobutadiene

bcbd

967

C₈H₆

Pentalene

pentalene

968

C₆H₅CHCH₂

Styrene

styrene

969

C₈H₈

cyclooctatetraene

cot

970

C₆H₅CH₂CH₃

Ethylbenzene

etbz

971

CH₃C₆H₄CH₃

meta-xylene

mxylene

972

CH₃C₆H₄CH₃

paraxylene

pxylene

973

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

974

C₈H₁₆

cyclooctane

cyclooct

975

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

976

C₈H₁₈

Octane

c8h18

977

C₆H₅CN

phenyl cyanide

phcn

978

C₄O₄^--

squarate dianion

c4o4--

979

S₈

Octasulfur

980

C₆H₄O₂

parabenzoquinone

pbq

981

C₄H₄N₂O₂

Uracil

uracil

982

C₆H₅OCH₃

Anisole

anisole

983

C₆H₁₂O₂

Methyl pivalate

c598981

984

C₆H₁₂O₂

Hexanoic acid

hexa

985

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

986

CF₂ClCF₂Cl

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

cf2clcf2cl

987

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

988

CF₂ClCFCl₂

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

cf2clcfcl2

989

CF₃CCl₃

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

cf3ccl3

990

C₂F₆

hexafluoroethane

c2f6

991

IF₇

Iodine heptafluoride

if7

992

C₆H₄F₂

metadifluorobenzene

mdfb

993

C₆H₄F₂

orthodifluorobenzene

odfb

994

C₉H₈

Indene

indene

995

C₉H₈

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

snt

996

C₉H₂₀

Nonane

nonane

997

C₅H₄N₄

purine

998

C₈H₇N

Indole

indole

999

C₆H₅NO₂

Nitrobenzene

c6h5no2

1000

C₆H₅COOH

benzoic acid

benzo

1001

CH₃COC₆H₅

acetophenone

acph

1002

C₃Cl₃N₃

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

c3cl3n3

1003

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1004

C₈H₁₈O

1-Octanol

octanol

1005

C₁₀H₁₆

adamantane

1006

C₆N₄

Tetracyanoethylene

tcne

1007

C₆N₄^-

tetracyanoethylene anion

tcne-

1008

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1009

C₃F₈

perfluoropropane

c3f8

1010

Fe(CO)₅

Iron pentacarbonyl

ipc

1011

Fe(C₅H₅)₂

ferrocene

fecp2

1012

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1013

C₁₂H₈

Acenaphthylene

acenaph

1014

C₁₂H₁₀

biphenyl

1015

C₁₂H₁₀

Heptalene

heptalene

1016

C₆H₁₂O₆

Inositol

inositol

1017

C₆F₆

hexafluorobenzene

c6f6

1018

C₁₄H₁₀

Anthracene

anth

1019

C₁₄H₁₀

Phenanthrene

phenanthrene

1020

C₁₂H₁₀N₂

azobenzene

1021

C₁₆H₁₀

Pyrene

pyrene

1022

C₁₈H₁₂

Tetracene

tetracene

1023

C₆₀

Buckminsterfullerene

c60

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