CCCBDB List of Species with completed calculations

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List of which calculations are completed at M06-2X /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	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge	Germanium atom	³P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	SiH^-	silicon monohydride anion	³Σ	C_∞v
80	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
81	GeH	germylidene	²Π	C_∞v
82	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂	Methylene	³Σ_G	D_∞h
85	CH₂	Methylene	¹A₁	C_2v
86	CH₂^-	methylene anion	²B₁	C_2v
87	CH₂⁺	methylene cation	²A₁	C_2v
88	CH₂⁺	methylene cation	²Π	D_∞h
89	SiH₂	silicon dihydride	¹A₁	C_2v
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	DS	Mercapto-d	²Π	C_∞v
153	HS	Mercapto radical	²Π	C_∞v
154	HS^-	mercapto anion	¹Σ	C_∞v
155	HS⁺	sulfur monohydride cation	³Σ	C_∞v
156	CrH	Chromium hydride	⁶Σ	C_∞v
157	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
158	HSe	Selenium monohydride	²Π	C_∞v
159	HSe^-	selenium monohydride anion	¹Σ	C_∞v
160	HSe⁺	selenium monohydride cation	³Σ	C_∞v
161	D₂O	Deuterium oxide	¹A₁	C_2v
162	H₂O	Water	¹A₁	C_2v
163	H₂O^-	water anion	²A₁	C_2v
164	H₂O^-	water anion	²A^'	C_s
165	H₂O⁺	water cation	²B₁	C_2v
166	HDO	Water-d1	¹A₁	C_2v
167	H₂S	Hydrogen sulfide	¹A₁	C_2v
168	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
169	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
170	H₂Se	Hydrogen selenide	¹A₁	C_2v
171	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
172	H₃O⁺	hydronium cation	¹A₁	C_3v
173	H₃S⁺	Sulfonium cation	¹A₁	C_3v
174	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
175	F	Fluorine atom	²P	K_h
176	F^-	Fluorine atom anion	¹S	K_h
177	F⁺	Fluorine atom cation	³S	K_h
178	F⁺	Fluorine atom cation	¹D	K_h
179	Cl	Chlorine atom	²P	K_h
180	Cl^-	Chlorine atom anion	¹S	K_h
181	Cl⁺	Chlorine atom cation	³P	K_h
182	Cl⁺	Chlorine atom cation	¹D	K_h
183	Br	Bromine atom	²P	K_h
184	Br^-	Bromine atom anion	¹S	K_h
185	Br⁺	Bromine atom cation	³P	K_h
186	HF	Hydrogen fluoride	¹Σ	C_∞v
187	HF^-	hydrogen fluoride anion	²Σ	C_∞v
188	HF⁺	hydrogen fluoride cation	²Π	C_∞v
189	HCl	Hydrogen chloride	¹Σ	C_∞v
190	HCl^-	hydrogen chloride anion	²Σ	C_∞v
191	HCl⁺	hydrogen chloride cation	²Π	C_∞v
192	HBr	hydrogen bromide	¹Σ	C_∞v
193	HBr^-	hydrogen bromide anion	²Σ	C_∞v
194	HBr⁺	hydrogen bromide cation	²Π	C_∞v
195	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
196	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
197	Ne	Neon atom	¹S	K_h
198	Ne	Neon atom
199	Ne⁺	Neon atom cation	²P	K_h
200	Ar	Argon atom	¹S	K_h
201	Kr	Krypton atom	¹S	K_h
202	Kr⁺	Krypton cation	²P	K_h
203	HeLi⁺	Helium Lithium cation
204	NeH	neon hydrogen	²Σ	C_∞v
205	ArH⁺	Argon hydride cation	¹Σ	C_∞v
206	KrH⁺	Protonated Krypton	¹Σ	C_∞v
207	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
208	Li₂	Lithium diatomic	¹Σ_g	D_∞v
209	NaLi	lithium sodium	¹Σ	C_∞v
210	Na₂	Sodium diatomic	¹Σ_g	D_∞h
211	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
212	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
213	LiBe	Lithium Beryllium	²Σ	C_∞v
214	LiMg	Lithium magnesium	²Σ	C_∞v
215	NaBe	Sodium Beryllium	²Σ	C_∞v
216	NaMg	Sodium Magnesium	²Σ	C_∞v
217	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
218	Be₂	Beryllium diatomic	³Π_g	D_∞h
219	BeMg	Beryllium Magnesium	¹Σ	C_∞v
220	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
221	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
222	LiB	Lithium boride	³Π	C_∞v
223	LiAl	Lithium Aluminum
224	NaAl	Sodium aluminum	¹Σ	C_∞v
225	BeB	Beryllium monoboride	²Π	C_∞v
226	B₂	Boron diatomic	³Σ_g	D_∞h
227	B₂	Boron diatomic	¹Σ_g	D_∞h
228	B₂	Boron diatomic	⁵Σ_u	D_∞h
229	B₂⁺	Boron diatomic cation	²Π	D_∞h
230	BAl	Boron Aluminum	³Σ	C_∞v
231	BGa	Boron Gallium	³Σ	C_∞v
232	AlGa	Aluminum Gallium	³Σ	C_∞v
233	AlGa	Aluminum Gallium	¹Σ	C_∞v
234	Ga₂	Gallium diatomic	³P_iu
235	HBBH	Diborane(2)	³Σ_G	D_∞h
236	LiBH₄	Lithium borohydride	¹A₁	C_3v
237	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
238	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
239	B₂H₆	Diborane	¹A_g	D_2h
240	B₂H₆⁺	Diborane cation
241	Al₂H₆	dialane	¹A_G	D_2h
242	Ga₂H₆	digallane	¹A_G	D_2h
243	LiC	Lithium Carbide	⁴Σ	C_∞v
244	BeC	Beryllium Carbide	³Σ^-	C_∞v
245	BeC	Beryllium Carbide
246	CaC	Calcium monocarbide
247	BC	boron monocarbide	⁴Σ^-	C_∞v
248	AlC	Aluminum carbide	⁴Σ	C_∞v
249	BSi	Boron silicide	⁴Σ	C_∞v
250	BSi	Boron silicide	²Σ	C_∞v
251	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
252	C₂	Carbon diatomic	³Σ_g^-
253	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
254	SiC	silicon monocarbide	³Σ	C_∞v
255	SiC	silicon monocarbide	¹Σ	C_∞v
256	GeC	Germanium monocarbide	¹Σ	C_∞v
257	GeC	Germanium monocarbide
258	SiGe	Silicon Germanium
259	Ge₂	Germanium diatomic	³Σ_g	D_∞h
260	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
261	C₂H	Ethynyl radical	²Σ	C_∞v
262	C₂H^-	Ethynyl anion	¹Σ	C_∞v
263	C₂H₂	Acetylene	¹Σ_g	D_∞h
264	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
265	C₂H₂⁺	acetylene cation
266	CCH₂	vinylidene	³B₂	C_2v
267	H₂CC^-	vinylidene anion
268	HCCH^-	acetylene anion
269	HCCH^-	acetylene anion
270	Si₂H₂	disilyne
271	Si₂H₂	disilyne
272	Si₂H₂	disilyne
273	Si₂H₂	disilyne
274	CH₃Li	methyl lithium	¹A₁	C_3v
275	CH₂BH	methyleneborane	¹A₁	C_2v
276	C₂H₃	vinyl	²A^'	C_s
277	C₂H₃^-	vinyl anion	¹A^'	C_s
278	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
279	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
280	C₂H₄	Ethylene	¹A_g	D_2h
281	C₂H₄^-	Ethylene anion	²A_g	C_2h
282	C₂H₄⁺	Ethylene cation	²B₃	D₂
283	Si₂H₄	Disilene
284	Si₂H₄	Disilene
285	Si₂H₄	Disilene
286	CH₃BH₂	methylborane	¹A^'	C_s
287	C₂H₅	Ethyl radical	²A^'	C_s
288	C₂H₅^-	Ethyl anion	¹A^'	C_s
289	C₂H₆	Ethane	¹A_1g	D_3d
290	C₂H₆	Ethane	¹A₁^'	D_3h
291	C₂H₆⁺	ethane cation	²B_g	C_2h
292	C₂H₆⁺	ethane cation	²A_g	C_i
293	Si₂H₆	disilane	¹E_u	D_3d
294	GeH₃CH₃	methyl germane	¹A₁	C_3v
295	C₂H₇⁺	Ethane, protonated	¹A	C₂
296	LiN	Lithium Nitride	³Σ	C_∞v
297	LiP	Lithium monophosphide
298	LiP	Lithium monophosphide
299	BeN	Beryllium mononitride	⁴Σ	C_∞v
300	BeN	Beryllium mononitride	²Π	C_∞v
301	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
302	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
303	MgN	Magnesium Nitride
304	MgN	Magnesium Nitride
305	BP	Boron monophosphide	³Π	C_∞v
306	BP	Boron monophosphide	¹Σ	C_∞v
307	AlP	Aluminum monophosphide	³Σ	C_∞v
308	AlP	Aluminum monophosphide	³Π	C_∞v
309	AlP	Aluminum monophosphide	¹Σ	C_∞v
310	GaN	Gallium mononitride	³Π	C_∞v
311	GaN	Gallium mononitride	¹Σ	C_∞v
312	GaP	Gallium monophosphide	³Σ	C_∞v
313	GaP	Gallium monophosphide	¹Σ	C_∞v
314	GaAs	Gallium arsenide	³Π
315	GaAs	Gallium arsenide	¹Σ
316	BN	boron nitride	³Π	C_∞v
317	BN	boron nitride	¹Σ	C_∞v
318	CN	Cyano radical	²Σ	C_∞v
319	CN^-	cyanide anion	¹Σ	C_∞v
320	SiP	Silicon monophosphide	²Π	C_∞v
321	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
322	N₂	Nitrogen diatomic
323	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
324	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
325	PN	Phosphorus mononitride	¹Σ	C_∞v
326	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
327	AsN	Arsenic mononitride	¹Σ	C_∞v
328	AsP	Arsenic monophosphide	¹Σ	C_∞v
329	HNC	hydrogen isocyanide	¹Σ	C_∞v
330	HCN	Hydrogen cyanide	¹Σ	C_∞v
331	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
332	HNC⁺	hydrogen isocyanide cation
333	HCP	Phosphaethyne	¹Σ	C_∞v
334	HCP⁺	Phosphaethyne cation
335	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
336	LiNH₂	lithium amide
337	HBNH	Boranimine	¹Σ	C_∞v
338	CNH₂	Aminomethylidyne radical	²B₂	C_2v
339	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
340	HCNH	methyleneazane	²A^'	CS cis
341	HCNH	methyleneazane	²A^'	CS trans
342	H₂NN	Isodiazene
343	N₂H₂	(E)-diazene	¹A_g	C_2h
344	N₂H₂	(Z)-Diazene	¹A₁	C_2v
345	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
346	CH₂NH	Methanimine	¹A^'	C_s
347	CH₂NH⁺	Methanimine cation
348	CHNH₂	aminomethylene
349	CHNH₂⁺	Aminocarbene cation
350	CH₂PH	Phosphaethene	¹A^'	C_s
351	BH₂NH₂	Boranamine
352	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
353	N₂H₄	Hydrazine	¹A	C₂
354	N₂H₄⁺	hydrazine cation	²A_G	C_2h
355	CH₃NH₂	methyl amine	¹A^'	C_s
356	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
357	CH₃PH₂	Methyl phosphine	¹A^'	C_s
358	SiH₃NH₂	Silane, amino
359	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
360	BH₃PH₃	borane phosphine
361	BH₃NH₃	borane ammonia	¹A₁	C_3v
362	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
363	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
364	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
365	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
366	N₂H₇⁺	ammonia ammonium dimer
367	LiO	lithium oxide	²Σ	C_∞v
368	LiS	Lithium monosulfide	²Π	C_∞v
369	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
370	NaO	sodium monoxide	²Σ	C_∞v
371	NaS	Sodium sulfide	²Π	C_∞v
372	LiSe	Lithium monoselenide
373	BeO	beryllium oxide	¹Σ	C_∞v
374	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
375	CaO	Calcium monoxide	¹Σ	C_∞v
376	CaS	Calcium sulfide	¹Σ	C_∞v
377	BO	boron monoxide	²Σ	C_∞v
378	ScO	Scandium monoxide	²Σ	C_∞v
379	GaO	Gallium monoxide	²Σ	C_∞v
380	GaS	Gallium monosulfide
381	CO	Carbon monoxide	¹Σ	C_∞v
382	CO	Carbon monoxide	³Π	C_∞v
383	CO^-	carbon monoxide anion	²Π	C_∞v
384	CO⁺	carbon monoxide cation	²Σ	C_∞v
385	CS	carbon monosulfide	¹Σ	C_∞v
386	SiO	Silicon monoxide	¹Σ	C_∞v
387	SiS	silicon monosulfide	¹Σ	C_∞v
388	TiO	Titanium monoxide	³Δ	C_∞v
389	CSe	Carbon monoselenide	¹Σ	C_∞v
390	GeO	Germanium monoxide	¹Σ	C_∞v
391	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
392	GeS	Germanium monosulfide	¹Σ	C_∞v
393	SiSe	Silicon Monoselenide
394	SiSe⁺	Silicon Monoselenide cation
395	GeSe	Germanium monoselenide
396	NO	Nitric oxide	²Π	C_∞v
397	NO^-	nitric oxide anion	³Σ	C_∞v
398	NO⁺	nitric oxide cation	¹Σ	C_∞v
399	NS	Mononitrogen monosulfide	²Π	C_∞v
400	NS^-	nitrogen sulfide anion	³Σ	C_∞v
401	PO	Phosphorus monoxide	²Π	C_∞v
402	PS	phosphorus sulfide	²Σ	C_∞v
403	VO	Vanadium monoxide	⁴Σ^-
404	NSe	Nitrogen monoselenide	²Π	C_∞v
405	AsS	Arsenic monosulfide	²Π	C_∞v
406	PSe	Phosphorus monoselenide	²Π	C_∞v
407	AsSe	Arsenic monoselenide	²Π	C_∞v
408	O₂	Oxygen diatomic	³Σ_g	D_∞h
409	O₂	Oxygen diatomic	¹Δ_g	D_∞h
410	O₂^-	oxygen diatomic anion	²Π	D_∞h
411	O₂^--	dioxygen dianion
412	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
413	SO	Sulfur monoxide	³Σ	C_∞v
414	SO	Sulfur monoxide	¹Σ	C_∞v
415	SO⁺	sulfur monoxide cation	²Π	C_∞v
416	S₂	Sulfur diatomic	³Σ_g	D_∞h
417	SeO	Selenium monoxide	³Σ	C_∞v
418	Se₂	Selenium diatomic	³Σ_g	D_∞h
419	LiOH	lithium hydroxide	¹Σ	C_∞v
420	BeOH	beryllium monohydroxide	²A^'	C_s
421	BeOH	beryllium monohydroxide	²Σ	C_∞v
422	HBO	Boron hydride oxide	¹Σ	C_∞v
423	HBS	hydrogen boron sulfide	¹Σ	C_∞v
424	COH	Hydroxymethylidyne
425	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
426	HCO	Formyl radical	²A^'	C_s
427	HCO^-	formyl anion	¹A^'	C_s
428	HCO⁺	Formyl cation	¹Σ	C_∞v
429	HNO	Nitrosyl hydride	¹A^'	C_s
430	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
431	NOH	Hydroxyimidogen	³A^"	C_s
432	NOH⁺	O-protonated nitric oxide	²A^'	C_s
433	HNS^-	Sulfur imide anion	²A	C_s
434	HO₂	Hydroperoxy radical	²A^"	C_s
435	HO₂⁺	Hydroperoxy cation	³A^"	C_s
436	HSO⁺	Sulfur Monoxide, S-protonated
437	SOH	Sulfur Hydroxide
438	SOH⁺	Sulfur Monoxide, protonated
439	HS₂	Thiosulfeno radical	²A^"	C_s
440	H₂CO	Formaldehyde	¹A₁	C_2v
441	H₂CO^-	formaldehyde anion	²A^'	C_s
442	H₂CO^-	formaldehyde anion
443	H₂CO⁺	formaldehyde cation	²B₂	C_2v
444	HOCH	hydroxycarbene	¹A^'	CS trans
445	HOCH	hydroxycarbene	¹A^'	CS cis
446	H₂CS	Thioformaldehyde	¹A₁	C_2v
447	H₂CS^-	thioformaldehyde anion
448	H₂CS^-	thioformaldehyde anion
449	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
450	H₂CSe	Selenoformaldehyde
451	H₂NO	nitroxide	²B₁	C_2v
452	H₂NO	nitroxide	²A^'	C_s
453	H₂O₂	Hydrogen peroxide	¹A	C₂
454	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
455	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
456	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
457	H₂OO	water oxide
458	HOSH	hydrogen thioperoxide
459	H₂S₂	Disulfane	¹A	C₂
460	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
461	H₂Se₂	hydrogen diselenide
462	CH₂OH	Hydroxymethyl radical	²A	C₁
463	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
464	CH₃O^-	methoxy anion	¹A₁	C_3v
465	CH₃O⁺	Methoxy cation	³A₁	C_3v
466	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
467	NH₂OH	hydroxylamine	¹A^'	C_s
468	NH₂OH⁺	Hydroxylamine cation
469	NH₃O	Ammonia Oxide	¹A₁	C_3v
470	H₂POH	Phosphinous acid	¹A₁^'	CS trans
471	H₂POH	Phosphinous acid	¹A₁^'	CS cis
472	H₃PO	Phosphine oxide	¹A₁	C_3v
473	NH₂SH	Thiohydroxylamine
474	NH₂SH	Thiohydroxylamine
475	NH₃S	sulfidoazane
476	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
477	CH₃OH	Methyl alcohol	¹A^'	C_s
478	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
479	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
480	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
481	CH₃OH⁺	Methyl alcohol cation	²A	C₁
482	CH₃SH	Methanethiol	¹A^'	C_s
483	CH₃SH⁺	Methanethiol cation	²A^"	C_s
484	SiH₃OH	silanol
485	CH₃SeH	Methane selenol	¹A^'	C_s
486	NH₂OH₂⁺	protonated hydroxylamine
487	NH₃OH⁺	N-protonated hydroxylamine
488	H₂OH₂O	water dimer	¹A^'	C_s
489	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
490	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
491	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
492	LiF	lithium fluoride	¹Σ	C_∞v
493	LiCl	lithium chloride	¹Σ	C_∞v
494	NaF	sodium fluoride	¹Σ	C_∞v
495	NaF⁺	sodium fluoride cation	²Σ	C_∞v
496	NaCl	Sodium Chloride	¹Σ	C_∞v
497	LiBr	Lithium Bromide	¹Σ	C_∞v
498	LiF⁺	lithium fluoride cation	²Π	C_∞v
499	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
500	MgF⁺	magnesium fluoride cation	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

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

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

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

Nitrogen atom

²D

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

Vanadium atom

⁴F

K_h

116

V⁺

Vanadium atom cation

⁵D

K_h

117

Arsenic atomic

⁴S

K_h

118

As^-

Arsenic anion

³P

K_h

119

As⁺

Arsenic cation

³P

K_h

120

phosphorus monohydride

³Σ^-

C_∞v

121

AsH

Arsenic monohydride

³Σ

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

AsH₃⁺

Arsine cation

²A₁

C_3v

135

AsH₄⁺

Arsonium

136

NH₄

Ammonium radical

137

NH₄⁺

ammonium cation

¹A₁

T_d

138

PH₄

Phosphoranyl radical

139

PH₄⁺

phosphonium cation

140

Oxygen atom

³S

K_h

141

O⁺

Oxygen atom cation

⁴S

K_h

142

Sulfur atom

³P

K_h

143

Sulfur atom

144

S^-

Sulfur atom anion

²P

K_h

145

S⁺

Sulfur atom cation

⁴S

K_h

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Hydroxyl radical

²Π

C_∞v

150

OH^-

hydroxide anion

¹Σ

C_∞v

151

OH⁺

hydoxyl cation

³Σ

C_∞v

152

Mercapto-d

²Π

C_∞v

153

Mercapto radical

²Π

C_∞v

154

HS^-

mercapto anion

¹Σ

C_∞v

155

HS⁺

sulfur monohydride cation

³Σ

C_∞v

156

CrH

Chromium hydride

⁶Σ

C_∞v

157

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

158

HSe

Selenium monohydride

²Π

C_∞v

159

HSe^-

selenium monohydride anion

¹Σ

C_∞v

160

HSe⁺

selenium monohydride cation

³Σ

C_∞v

161

D₂O

Deuterium oxide

¹A₁

C_2v

162

H₂O

Water

¹A₁

C_2v

163

H₂O^-

water anion

²A₁

C_2v

164

H₂O^-

water anion

²A^'

C_s

165

H₂O⁺

water cation

²B₁

C_2v

166

HDO

Water-d1

¹A₁

C_2v

167

H₂S

Hydrogen sulfide

¹A₁

C_2v

168

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

169

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

170

H₂Se

Hydrogen selenide

¹A₁

C_2v

171

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

172

H₃O⁺

hydronium cation

¹A₁

C_3v

173

H₃S⁺

Sulfonium cation

¹A₁

C_3v

174

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

175

Fluorine atom

²P

K_h

176

F^-

Fluorine atom anion

¹S

K_h

177

F⁺

Fluorine atom cation

³S

K_h

178

F⁺

Fluorine atom cation

¹D

K_h

179

Chlorine atom

²P

K_h

180

Cl^-

Chlorine atom anion

¹S

K_h

181

Cl⁺

Chlorine atom cation

³P

K_h

182

Cl⁺

Chlorine atom cation

¹D

K_h

183

Bromine atom

²P

K_h

184

Br^-

Bromine atom anion

¹S

K_h

185

Br⁺

Bromine atom cation

³P

K_h

186

Hydrogen fluoride

¹Σ

C_∞v

187

HF^-

hydrogen fluoride anion

²Σ

C_∞v

188

HF⁺

hydrogen fluoride cation

²Π

C_∞v

189

HCl

Hydrogen chloride

¹Σ

C_∞v

190

HCl^-

hydrogen chloride anion

²Σ

C_∞v

191

HCl⁺

hydrogen chloride cation

²Π

C_∞v

192

HBr

hydrogen bromide

¹Σ

C_∞v

193

HBr^-

hydrogen bromide anion

²Σ

C_∞v

194

HBr⁺

hydrogen bromide cation

²Π

C_∞v

195

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

196

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

197

Neon atom

¹S

K_h

198

Neon atom

199

Ne⁺

Neon atom cation

²P

K_h

200

Argon atom

¹S

K_h

201

Krypton atom

¹S

K_h

202

Kr⁺

Krypton cation

²P

K_h

203

HeLi⁺

Helium Lithium cation

204

NeH

neon hydrogen

²Σ

C_∞v

205

ArH⁺

Argon hydride cation

¹Σ

C_∞v

206

KrH⁺

Protonated Krypton

¹Σ

C_∞v

207

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

208

Li₂

Lithium diatomic

¹Σ_g

D_∞v

209

NaLi

lithium sodium

¹Σ

C_∞v

210

Na₂

Sodium diatomic

¹Σ_g

D_∞h

211

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

212

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

213

LiBe

Lithium Beryllium

²Σ

C_∞v

214

LiMg

Lithium magnesium

²Σ

C_∞v

215

NaBe

Sodium Beryllium

²Σ

C_∞v

216

NaMg

Sodium Magnesium

²Σ

C_∞v

217

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

218

Be₂

Beryllium diatomic

³Π_g

D_∞h

219

BeMg

Beryllium Magnesium

¹Σ

C_∞v

220

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

221

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

222

LiB

Lithium boride

³Π

C_∞v

223

LiAl

Lithium Aluminum

224

NaAl

Sodium aluminum

¹Σ

C_∞v

225

BeB

Beryllium monoboride

²Π

C_∞v

226

B₂

Boron diatomic

³Σ_g

D_∞h

227

B₂

Boron diatomic

¹Σ_g

D_∞h

228

B₂

Boron diatomic

⁵Σ_u

D_∞h

229

B₂⁺

Boron diatomic cation

²Π

D_∞h

230

BAl

Boron Aluminum

³Σ

C_∞v

231

BGa

Boron Gallium

³Σ

C_∞v

232

AlGa

Aluminum Gallium

³Σ

C_∞v

233

AlGa

Aluminum Gallium

¹Σ

C_∞v

234

Ga₂

Gallium diatomic

³P_iu

235

HBBH

Diborane(2)

³Σ_G

D_∞h

236

LiBH₄

Lithium borohydride

¹A₁

C_3v

237

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

238

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

239

B₂H₆

Diborane

¹A_g

D_2h

240

B₂H₆⁺

Diborane cation

241

Al₂H₆

dialane

¹A_G

D_2h

242

Ga₂H₆

digallane

¹A_G

D_2h

243

LiC

Lithium Carbide

⁴Σ

C_∞v

244

BeC

Beryllium Carbide

³Σ^-

C_∞v

245

BeC

Beryllium Carbide

246

CaC

Calcium monocarbide

247

boron monocarbide

⁴Σ^-

C_∞v

248

AlC

Aluminum carbide

⁴Σ

C_∞v

249

BSi

Boron silicide

⁴Σ

C_∞v

250

BSi

Boron silicide

²Σ

C_∞v

251

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

252

C₂

Carbon diatomic

³Σ_g^-

253

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

254

SiC

silicon monocarbide

³Σ

C_∞v

255

SiC

silicon monocarbide

¹Σ

C_∞v

256

GeC

Germanium monocarbide

¹Σ

C_∞v

257

GeC

Germanium monocarbide

258

SiGe

Silicon Germanium

259

Ge₂

Germanium diatomic

³Σ_g

D_∞h

260

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

261

C₂H

Ethynyl radical

²Σ

C_∞v

262

C₂H^-

Ethynyl anion

¹Σ

C_∞v

263

C₂H₂

Acetylene

¹Σ_g

D_∞h

264

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

265

C₂H₂⁺

acetylene cation

266

CCH₂

vinylidene

³B₂

C_2v

267

H₂CC^-

vinylidene anion

268

HCCH^-

acetylene anion

269

HCCH^-

acetylene anion

270

Si₂H₂

disilyne

271

Si₂H₂

disilyne

272

Si₂H₂

disilyne

273

Si₂H₂

disilyne

274

CH₃Li

methyl lithium

¹A₁

C_3v

275

CH₂BH

methyleneborane

¹A₁

C_2v

276

C₂H₃

vinyl

²A^'

C_s

277

C₂H₃^-

vinyl anion

¹A^'

C_s

278

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

279

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

280

C₂H₄

Ethylene

¹A_g

D_2h

281

C₂H₄^-

Ethylene anion

²A_g

C_2h

282

C₂H₄⁺

Ethylene cation

²B₃

D₂

283

Si₂H₄

Disilene

284

Si₂H₄

Disilene

285

Si₂H₄

Disilene

286

CH₃BH₂

methylborane

¹A^'

C_s

287

C₂H₅

Ethyl radical

²A^'

C_s

288

C₂H₅^-

Ethyl anion

¹A^'

C_s

289

C₂H₆

Ethane

¹A_1g

D_3d

290

C₂H₆

Ethane

¹A₁^'

D_3h

291

C₂H₆⁺

ethane cation

²B_g

C_2h

292

C₂H₆⁺

ethane cation

²A_g

C_i

293

Si₂H₆

disilane

¹E_u

D_3d

294

GeH₃CH₃

methyl germane

¹A₁

C_3v

295

C₂H₇⁺

Ethane, protonated

¹A

C₂

296

LiN

Lithium Nitride

³Σ

C_∞v

297

LiP

Lithium monophosphide

298

LiP

Lithium monophosphide

299

BeN

Beryllium mononitride

⁴Σ

C_∞v

300

BeN

Beryllium mononitride

²Π

C_∞v

301

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

302

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

303

MgN

Magnesium Nitride

304

MgN

Magnesium Nitride

305

Boron monophosphide

³Π

C_∞v

306

Boron monophosphide

¹Σ

C_∞v

307

AlP

Aluminum monophosphide

³Σ

C_∞v

308

AlP

Aluminum monophosphide

³Π

C_∞v

309

AlP

Aluminum monophosphide

¹Σ

C_∞v

310

GaN

Gallium mononitride

³Π

C_∞v

311

GaN

Gallium mononitride

¹Σ

C_∞v

312

GaP

Gallium monophosphide

³Σ

C_∞v

313

GaP

Gallium monophosphide

¹Σ

C_∞v

314

GaAs

Gallium arsenide

³Π

315

GaAs

Gallium arsenide

¹Σ

316

boron nitride

³Π

C_∞v

317

boron nitride

¹Σ

C_∞v

318

Cyano radical

²Σ

C_∞v

319

CN^-

cyanide anion

¹Σ

C_∞v

320

SiP

Silicon monophosphide

²Π

C_∞v

321

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

322

N₂

Nitrogen diatomic

323

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

324

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

325

Phosphorus mononitride

¹Σ

C_∞v

326

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

327

AsN

Arsenic mononitride

¹Σ

C_∞v

328

AsP

Arsenic monophosphide

¹Σ

C_∞v

329

HNC

hydrogen isocyanide

¹Σ

C_∞v

330

HCN

Hydrogen cyanide

¹Σ

C_∞v

331

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

332

HNC⁺

hydrogen isocyanide cation

333

HCP

Phosphaethyne

¹Σ

C_∞v

334

HCP⁺

Phosphaethyne cation

335

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

336

LiNH₂

lithium amide

337

HBNH

Boranimine

¹Σ

C_∞v

338

CNH₂

Aminomethylidyne radical

²B₂

C_2v

339

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

340

HCNH

methyleneazane

²A^'

CS cis

341

HCNH

methyleneazane

²A^'

CS trans

342

H₂NN

Isodiazene

343

N₂H₂

(E)-diazene

¹A_g

C_2h

344

N₂H₂

(Z)-Diazene

¹A₁

C_2v

345

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

346

CH₂NH

Methanimine

¹A^'

C_s

347

CH₂NH⁺

Methanimine cation

348

CHNH₂

aminomethylene

349

CHNH₂⁺

Aminocarbene cation

350

CH₂PH

Phosphaethene

¹A^'

C_s

351

BH₂NH₂

Boranamine

352

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

353

N₂H₄

Hydrazine

¹A

C₂

354

N₂H₄⁺

hydrazine cation

²A_G

C_2h

355

CH₃NH₂

methyl amine

¹A^'

C_s

356

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

357

CH₃PH₂

Methyl phosphine

¹A^'

C_s

358

SiH₃NH₂

Silane, amino

359

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

360

BH₃PH₃

borane phosphine

361

BH₃NH₃

borane ammonia

¹A₁

C_3v

362

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

363

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

364

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

365

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

366

N₂H₇⁺

ammonia ammonium dimer

367

LiO

lithium oxide

²Σ

C_∞v

368

LiS

Lithium monosulfide

²Π

C_∞v

369

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

370

NaO

sodium monoxide

²Σ

C_∞v

371

NaS

Sodium sulfide

²Π

C_∞v

372

LiSe

Lithium monoselenide

373

BeO

beryllium oxide

¹Σ

C_∞v

374

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

375

CaO

Calcium monoxide

¹Σ

C_∞v

376

CaS

Calcium sulfide

¹Σ

C_∞v

377

boron monoxide

²Σ

C_∞v

378

ScO

Scandium monoxide

²Σ

C_∞v

379

GaO

Gallium monoxide

²Σ

C_∞v

380

GaS

Gallium monosulfide

381

Carbon monoxide

¹Σ

C_∞v

382

Carbon monoxide

³Π

C_∞v

383

CO^-

carbon monoxide anion

²Π

C_∞v

384

CO⁺

carbon monoxide cation

²Σ

C_∞v

385

carbon monosulfide

¹Σ

C_∞v

386

SiO

Silicon monoxide

¹Σ

C_∞v

387

SiS

silicon monosulfide

¹Σ

C_∞v

388

TiO

Titanium monoxide

³Δ

C_∞v

389

CSe

Carbon monoselenide

¹Σ

C_∞v

390

GeO

Germanium monoxide

¹Σ

C_∞v

391

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

392

GeS

Germanium monosulfide

¹Σ

C_∞v

393

SiSe

Silicon Monoselenide

394

SiSe⁺

Silicon Monoselenide cation

395

GeSe

Germanium monoselenide

396

Nitric oxide

²Π

C_∞v

397

NO^-

nitric oxide anion

³Σ

C_∞v

398

NO⁺

nitric oxide cation

¹Σ

C_∞v

399

Mononitrogen monosulfide

²Π

C_∞v

400

NS^-

nitrogen sulfide anion

³Σ

C_∞v

401

Phosphorus monoxide

²Π

C_∞v

402

phosphorus sulfide

²Σ

C_∞v

403

Vanadium monoxide

⁴Σ^-

404

NSe

Nitrogen monoselenide

²Π

C_∞v

405

AsS

Arsenic monosulfide

²Π

C_∞v

406

PSe

Phosphorus monoselenide

²Π

C_∞v

407

AsSe

Arsenic monoselenide

²Π

C_∞v

408

O₂

Oxygen diatomic

³Σ_g

D_∞h

409

O₂

Oxygen diatomic

¹Δ_g

D_∞h

410

O₂^-

oxygen diatomic anion

²Π

D_∞h

411

O₂^--

dioxygen dianion

412

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

413

Sulfur monoxide

³Σ

C_∞v

414

Sulfur monoxide

¹Σ

C_∞v

415

SO⁺

sulfur monoxide cation

²Π

C_∞v

416

S₂

Sulfur diatomic

³Σ_g

D_∞h

417

SeO

Selenium monoxide

³Σ

C_∞v

418

Se₂

Selenium diatomic

³Σ_g

D_∞h

419

LiOH

lithium hydroxide

¹Σ

C_∞v

420

BeOH

beryllium monohydroxide

²A^'

C_s

421

BeOH

beryllium monohydroxide

²Σ

C_∞v

422

HBO

Boron hydride oxide

¹Σ

C_∞v

423

HBS

hydrogen boron sulfide

¹Σ

C_∞v

424

COH

Hydroxymethylidyne

425

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

426

HCO

Formyl radical

²A^'

C_s

427

HCO^-

formyl anion

¹A^'

C_s

428

HCO⁺

Formyl cation

¹Σ

C_∞v

429

HNO

Nitrosyl hydride

¹A^'

C_s

430

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

431

NOH

Hydroxyimidogen

³A^"

C_s

432

NOH⁺

O-protonated nitric oxide

²A^'

C_s

433

HNS^-

Sulfur imide anion

²A

C_s

434

HO₂

Hydroperoxy radical

²A^"

C_s

435

HO₂⁺

Hydroperoxy cation

³A^"

C_s

436

HSO⁺

Sulfur Monoxide, S-protonated

437

SOH

Sulfur Hydroxide

438

SOH⁺

Sulfur Monoxide, protonated

439

HS₂

Thiosulfeno radical

²A^"

C_s

440

H₂CO

Formaldehyde

¹A₁

C_2v

441

H₂CO^-

formaldehyde anion

²A^'

C_s

442

H₂CO^-

formaldehyde anion

443

H₂CO⁺

formaldehyde cation

²B₂

C_2v

444

HOCH

hydroxycarbene

¹A^'

CS trans

445

HOCH

hydroxycarbene

¹A^'

CS cis

446

H₂CS

Thioformaldehyde

¹A₁

C_2v

447

H₂CS^-

thioformaldehyde anion

448

H₂CS^-

thioformaldehyde anion

449

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

450

H₂CSe

Selenoformaldehyde

451

H₂NO

nitroxide

²B₁

C_2v

452

H₂NO

nitroxide

²A^'

C_s

453

H₂O₂

Hydrogen peroxide

¹A

C₂

454

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

455

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

456

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

457

H₂OO

water oxide

458

HOSH

hydrogen thioperoxide

459

H₂S₂

Disulfane

¹A

C₂

460

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

461

H₂Se₂

hydrogen diselenide

462

CH₂OH

Hydroxymethyl radical

²A

C₁

463

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

464

CH₃O^-

methoxy anion

¹A₁

C_3v

465

CH₃O⁺

Methoxy cation

³A₁

C_3v

466

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

467

NH₂OH

hydroxylamine

¹A^'

C_s

468

NH₂OH⁺

Hydroxylamine cation

469

NH₃O

Ammonia Oxide

¹A₁

C_3v

470

H₂POH

Phosphinous acid

¹A₁^'

CS trans

471

H₂POH

Phosphinous acid

¹A₁^'

CS cis

472

H₃PO

Phosphine oxide

¹A₁

C_3v

473

NH₂SH

Thiohydroxylamine

474

NH₂SH

Thiohydroxylamine

475

NH₃S

sulfidoazane

476

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

477

CH₃OH

Methyl alcohol

¹A^'

C_s

478

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

479

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

480

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

481

CH₃OH⁺

Methyl alcohol cation

²A

C₁

482

CH₃SH

Methanethiol

¹A^'

C_s

483

CH₃SH⁺

Methanethiol cation

²A^"

C_s

484

SiH₃OH

silanol

485

CH₃SeH

Methane selenol

¹A^'

C_s

486

NH₂OH₂⁺

protonated hydroxylamine

487

NH₃OH⁺

N-protonated hydroxylamine

488

H₂OH₂O

water dimer

¹A^'

C_s

489

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

490

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

491

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

492

LiF

lithium fluoride

¹Σ

C_∞v

493

LiCl

lithium chloride

¹Σ

C_∞v

494

NaF

sodium fluoride

¹Σ

C_∞v

495

NaF⁺

sodium fluoride cation

²Σ

C_∞v

496

NaCl

Sodium Chloride

¹Σ

C_∞v

497

LiBr

Lithium Bromide

¹Σ

C_∞v

498

LiF⁺

lithium fluoride cation

²Π

C_∞v

499

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

500

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

501

TiCl

Titanium Monochloride

⁴Σ

C_∞v

502

ZnF

Zinc monofluoride

²Σ

C_∞v

503

CaBr

Calcium monobromide

504

Boron monofluoride

¹Σ

C_∞v

505

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

506

AlCl

Aluminum monochloride

¹Σ

C_∞v

507

ScF

Scandium monofluoride

¹Σ

C_∞v

508

BBr

Boron monobromide

¹Σ

C_∞v

509

GaF

Gallium monofluoride

¹Σ

C_∞v

510

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

511

AlBr

Aluminum monobromide

512

GaCl

Gallium monochloride

¹Σ_G

C_∞v

513

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

514

GaBr

Gallium monobromide

515

Fluoromethylidyne

²Π

C_∞v

516

SiF

silicon monofluoride

²Π

C_∞v

517

SiF^-

silicon monofluoride anion

³Σ

C_∞v

518

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

519

SiCl

Clorosilylidyne

²Π

C_∞v

520

CBr

Carbon monobromide

²Π

C_∞v

521

GeF

Germanium monofluoride

²Π

C_∞v

522

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

523

GeCl

Germanium monochloride

²Π

C_∞v

524

GeCl⁺

Germanium monochloride cation

525

SiBr

Silicon monobromide

²Π

C_∞v

526

SiBr⁺

Silicon monobromide cation

527

NCl

nitrogen monochloride

³Σ

C_∞v

528

AsF

Arsenic monofluoride

³Σ

C_∞v

529

AsF

Arsenic monofluoride

¹Δ

C_∞v

530

NBr

nitrogen monobromide

³Σ^-

C_∞v

531

AsCl

Arsenic monochloride

³Σ

C_∞v

532

PBr

Phosphorus monobromide

533

Oxygen monofluoride

²Π

C_∞v

534

ClO

Monochlorine monoxide

²Π

C_∞v

535

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

536

Monosulfur monofluoride

²Π

C_∞v

537

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

538

SCl

sulfur monochloride

²Π

C_∞v

539

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

540

BrO

Bromine monoxide

²Π

C_∞v

541

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

542

BrO⁺

Bromine monoxide cation

543

SeF

Selenium monofluoride

²Π

C_∞v

544

SBr

Sulfur monobromide radical

545

SBr⁺

Sulfur monobromide cation

546

SeCl

Selenium monochloride

²Π

C_∞v

547

SeBr

Selenium monobromide

548

BrCl

Bromine monochloride

¹Σ

C_∞v

549

F₂

Fluorine diatomic

¹Σ_g

D_∞h

550

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

551

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

552

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

553

ClF⁺

clorine monofluoride cation

²Π

C_∞v

554

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

555

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

556

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

557

BrF

Bromine monofluoride

¹Σ

C_∞v

558

Br₂

Bromine diatomic

¹Σ_g

D_∞h

559

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

560

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

561

HCF

Fluoromethylene

¹A^'

C_s

562

HCF

Fluoromethylene

³A^"

C_s

563

HCCl

Chloromethylene

¹A^'

C_s

564

HCCl

Chloromethylene

³A^"

C_s

565

HSiF

fluorosilylene

566

HSiCl

Chlorosilylene

567

HSiBr

monobromosilylene

568

CHBr

bromomethylene

¹A^'

C_s

569

CHBr

bromomethylene

³A^"

C_s

570

HOF

Hypofluorous acid

¹A^'

C_s

571

HOCl

hypochlorous acid

¹A^'

C_s

572

HOCl⁺

hypochlorous acid cation

573

HOBr

Hypobromous acid

¹A^'

C_s

574

HOBr⁺

Hypobromous acid cation

²A^"

C_s

575

F₂H⁺

Fluorine, protonated

¹A^'

C_s

576

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

577

ClFH⁺

Chlorine fluoride, F-protonated

578

FClH⁺

Chlorine fluoride, Cl-protonated

579

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

580

CH₂Br

bromomethyl radical

²A^'

C_s

581

CH₂Br

bromomethyl radical

582

CH₂F

fluoromethyl radical

²A

C_s

583

CH₂F⁺

fluoromethyl cation

584

CH₂Cl⁺

chloromethyl cation

585

CH₂Cl

chloromethyl radical

²A^'

C_s

586

CH₂Cl

chloromethyl radical

²B₁

C_2v

587

NH₂Cl

chloramine

¹A^'

C_s

588

CH₃F⁺

methyl fluoride cation

589

CD₃F

methylfluoride-d3

¹A₁

C_3v

590

CH₃F

Methyl fluoride

¹A₁

C_3v

591

CD₃Cl

methyl chloride d3

¹A₁

C_3v

592

CH₃Cl

Methyl chloride

¹A₁

C_3v

593

CH₃Cl⁺

Methyl chloride cation

594

SiH₃F

monofluorosilane

¹A₁

C_3v

595

SiH₃Cl

chlorosilane

¹A₁

C₁

596

CH₃Br

methyl bromide

¹A₁

C_3v

597

GeH₃F

monofluorogermane

598

GeH₃Cl

monochlorogermane

599

SiH₃Br

bromosilane

¹A₁

C_3v

600

NH₃Cl⁺

protonated monochloroammonia

601

CH₃ClH⁺

methyl chloride, protonated

602

NH₄Cl

Ammonium chloride

603

LiNe⁺

Lithium Neon cation

604

Ne₂

Neon diatomic

¹Σ_g

D_∞h

605

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

606

Ar₂

Argon diatomic

¹S_g

D_∞h

607

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

608

Li₃

Lithium trimer

²B₂

C_2v

609

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

610

C₃

carbon trimer

¹Σ_g

D_∞h

611

C₃

carbon trimer

¹A₁

C_2v

612

SiC₂

Silicon dicarbide

613

C₃H₃

cyclopropenyl radical

²A^'

C_s

614

C₃H₄

cyclopropene

¹A₁

C_2v

615

CH₂CCH₂

allene

¹A₁

D_2d

616

CH₃CCH

propyne

¹A^'

C_3v

617

C₃H₅

Allyl radical

²A₂

C_2v

618

C₃H₅

Allyl radical

²A^"

C_s

619

C₃H₅⁺

Allyl cation

¹A₁

C_2v

620

CH₃CHCH

1-propenyl radical

²A^'

C_s

621

C₃H₆

Cyclopropane

¹A₁^'

D_3h

622

CH₂CHCH₃

Propene

¹A^'

C_s

623

C₃H₇

n-Propyl radical

²A^"

C₁

624

C₃H₇⁺

cyclopropane, protonated

625

CH₃CHCH₃

Isopropyl radical

²A

C₂

626

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

627

C₃H₈

Propane

¹A₁

C_2v

628

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

629

Si₃H₈

trisilane

630

LiCN

lithium cyanide

¹Σ

C*V LiCN

631

LiCN

lithium cyanide

¹A^'

C_s

632

LiCN

lithium cyanide

¹Σ

C*V LiNC

633

NaCN

Sodium Cyanide

¹Σ

C_∞v

634

NaCN

Sodium Cyanide

¹A

C_s

635

NaCN

Sodium Cyanide

¹Σ

C_∞v

636

ZnCN

Zinc monocyanide

²Σ

C_∞v

637

ZnNC

Zinc isocyanide

²Σ

C_∞v

638

AlCN

Aluminum monocyanide

639

AlNC

Aluminum isocyanide

640

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

641

CNN

Diazocarbene

642

NCN

Cyanoimidogen

³Σ_g

D_∞h

643

NCN

Cyanoimidogen

¹Σ_g

D_∞h

644

N₃

azide radical

²Π_g

D_∞h

645

N₃⁺

azide cation

³Σ_g

D_∞h

646

N₃⁺

azide cation

³Σ

C_∞v

647

HCCN

cyanomethylene

³A^"

C_s

648

HCCN

cyanomethylene

³Σ

C_∞v

649

HCCN

cyanomethylene

650

HN₃

hydrogen azide

¹A^'

C_s

651

HN₃⁺

Hydrazoic acid cation

652

HNCNH

diiminomethane

¹A

C₂

653

NH₂CN

cyanamide

¹A₁

C_2v

654

HNNNH⁺

1,2-Triazadienium

655

NH₂NN⁺

hydrazoic acid, protonated

656

CH₃CN

Acetonitrile

¹A₁

C_3v

657

CH₃CN^-

acetonitrile anion

²E

C_3v

658

CH₃CN^-

acetonitrile anion

²A^'

C_s

659

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

660

CH₃NC

methyl isocyanide

¹A₁

C_3v

661

CHNCH₂

2H-Azirine

662

CHNHCH

1H-Azirine

663

H₂CCNH

Ethenimine

664

H₂CNCH

methyleneaminomethylene

665

HCCNH₂

Ethynamine

666

HCNCH₂⁺

2H-Azirine cation

667

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

668

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

669

NH₂CNH⁺

cyanamide, cn protonated

670

NH₃CN⁺

cyanamide, amine protonated

671

CH₂CHNH

vinylazine

²A^"

CS cis

672

CH₂CHNH

vinylazine

²A^"

CS trans

673

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

674

CH₃CHNH

ethanimine

¹A^'

CS NH down

675

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

676

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

677

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

678

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

679

CH₃CH₂NH₂

Ethylamine

680

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

681

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

682

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

683

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

684

Li₂O

dilithium oxide

¹Σ_g

D_∞h

685

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

686

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

687

Li₂S

dilithium sulfide

¹A₁

C_2v

688

Na₂O

disodium monoxide

¹Σ_g

Linear

689

Na₂O

disodium monoxide

¹A₁

C_2v

690

Na₂S

Sodium sulfide

691

Na₂S

Sodium sulfide

692

LiO₂

Lithium dioxide

693

NaO₂

Sodium superoxide

694

CCO

Dicarbon monoxide

³Σ

C_∞v

695

CCO

Dicarbon monoxide

¹Π

C_∞v

696

NCO

isocyanato radical

²Π

C_∞v

697

N₂O

Nitrous oxide

¹Σ

C_∞v

698

N₂O^-

Nitrous oxide anion

²A^'

C_s

699

NNS

Nitrogen sulfide

¹Σ

C_∞v

700

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

701

CO₂

Carbon dioxide

¹Σ_g

D_∞h

702

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

703

OCS

Carbonyl sulfide

¹Σ

C_∞v

704

CS₂

Carbon disulfide

¹Σ_g

D_∞h

705

CS₂^-

Carbon disulfide anion

²A₁

C_2v

706

TiO₂

Titanium dioxide

¹A₁

C_2v

707

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

708

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

709

OCSe

Carbonyl selenide

¹Σ

C_∞v

710

SCSe

Carbon sulfide selenide

711

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

712

CSe₂

Carbon diselenide

¹A₁

D_∞h

713

NO₂

Nitrogen dioxide

²A₁

C_2v

714

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

715

NSO

sulfinyl amidogen

716

SNO

Nitrogen oxide sulfide

717

AsO₂

Aresenic dioxide

²A₁

C_2v

718

O₃

Ozone

¹A₁

C_s

719

SO₂

Sulfur dioxide

¹A₁

C_2v

720

SSO

Disulfur monoxide

¹A^'

C_s

721

S₃

Sulfur trimer

¹A₁

C_2v

722

S₃

Sulfur trimer

723

S₃^-

Sulfur trimer anion

²B₁

C_2v

724

S₃⁺

Sulfur trimer cation

²B₂

C_2v

725

SeO₂

Selenium dioxide

¹A₁

C_2v

726

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

727

HCCO

ketenyl radical

²Π

C_∞v

728

HCCO

ketenyl radical

²A^"

C_s

729

HCNO

fulminic acid

¹Σ

C_∞v

730

HCNO

fulminic acid

¹A^'

C_s

731

HNCS

Isothiocyanic acid

732

HNCS

Isothiocyanic acid

733

HSCN

thiocyanic acid

¹A^'

C_s

734

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

735

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

736

HCOO

formate neutral radical

²A^'

C_s

737

HOCO

Hydrocarboxyl radical

¹A^'

cis

738

HOCO

Hydrocarboxyl radical

¹A^'

trans

739

O₃H⁺

protonated ozone

¹A^'

C_s

740

O₃H⁺

protonated ozone

741

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

742

C₂H₂O

Oxirene

¹A₁

C_2v

743

CH₂CO

Ketene

¹A₁

C_2v

744

CH₂CS

Thioketene

745

Be(OH)₂

Beryllium hydroxide

746

Be(OH)₂

Beryllium hydroxide

747

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

748

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

749

NH₂NO

Nitrosamide

¹A

C₁

750

CH₂O₂

Dioxirane

¹A₁

C_2v

751

H₂COO

Dioxymethyl radical

²A^'

C_s

752

H₂COO⁺

dioxymethyl cation

²A^'

C_s

753

HCOOH

Formic acid

¹A^'

C_s

754

HCOOH

Formic acid

755

H₂O₃

Hydrogen trioxide

¹A

C₂

756

HSSSH

trisulfane

¹A

C₂

757

HSSSH

trisulfane

¹A^'

C_s

758

NaOCH₃

Sodium methoxide

¹A₁

C_3v

759

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

760

BH₃CO

Borane carbonyl

¹A₁

C_3v

761

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

762

CH₂COH⁺

ketene, protonated

763

CH₂NOH

formaldoxime

¹A^'

C_s

764

CH₃NO

nitrosomethane

¹A^'

C_s

765

CHONH₂

formamide

¹A^'

Planar

766

CHONH₂

formamide

¹A

Non-Planar

767

CNOH₃

1,2-oxaziridine

¹A

C₁

768

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

769

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

770

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

771

CHSNH₂

thioformamide

772

NHCHSH

Methanimidothioic acid

773

C₂H₄O

Ethylene oxide

¹A₁

C_2v

774

C₂H₄O⁺

ethylene oxide cation

775

CH₃CHO

Acetaldehyde

¹A^'

C_s

776

CH₃CHO⁺

acetaldehyde cation

777

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

778

C₂H₄S

Thiirane

¹A₁

C_2v

779

CH₂CHSH

Ethenethiol

780

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

781

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

782

NH₂CHOH⁺

Formamide, O-protonated

783

CH₂(OH)₂

methanediol

¹A

C₂

784

CH₃SSH

Hydrogen methyl disulfide

785

HSCH₂SH

Methanedithiol

786

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

787

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

788

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

789

CH₃CH₂O

Ethoxy radical

²A^'

C_s

790

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

791

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

792

CH₃OCH₂

methoxymethyl radical

²A

C₁

793

NH₂CH₂OH

aminomethanol

794

CH₃CH₂OH

Ethanol

¹A^'

C_s

795

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

796

CH₃CH₂SH

ethanethiol

¹A^'

C_s

797

CH₃CH₂SH

ethanethiol

¹A

C₁

798

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

799

CH₃SCH₃⁺

dimethyl sulfide cation

800

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

801

CuF₂

Copper difluoride

²Π_g

D_∞h

802

CNF

iso cyanogen fluoride

¹Σ

C_∞v

803

FCN

Cyanogen fluoride

¹Σ

C_∞v

804

ClCN

chlorocyanogen

¹Σ

C_∞v

805

BrCN

Cyanogen bromide

¹Σ

C_∞v

806

FBO

Boron monofluoride monoxide

807

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

808

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

809

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

810

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

811

BeBr₂

Beryllium bromide

812

CaBr₂

Calcium dibromide

813

FCO

Carbonyl fluoride

²A^'

C_s

814

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

815

ClCO

carbonyl monochloride

²A^'

C_s

816

BF₂

Boron difluoride radical

²A₁

C_2v

817

FNO

Nitrosyl fluoride

¹A^'

C_s

818

ClNO

Nitrosyl chloride

¹A^'

C_s

819

FNS

Thionitrosyl fluoride

¹A^'

C_s

820

FSN

Thiazyl fluoride

¹A^'

C_s

821

OPCl

Phosphorus oxychloride

822

CF₂

Difluoromethylene

¹A₁

D_∞h

823

CFCl

chlorofluoromethylene

¹A^'

C_s

824

SiF₂

Silicon difluoride

¹A₁

C_2v

825

SiF₂

Silicon difluoride

³B₁

C_2v

826

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

827

GeF₂

Germanium difluoride

¹A₁

C_2v

828

GeCl₂

Germanium dichloride

¹A₁

C_2v

829

CBr₂

dibromomethylene

¹A₁

C_2v

830

CBr₂

dibromomethylene

³B₁

C_2v

831

FOO⁺

Fluorine dioxide cation

832

OClO

Chlorine dioxide

²B₁

D_∞h

833

OClO^-

Chlorine dioxide anion

¹A^'

C_s

834

ClSO

Sulfur chloride oxide

²A^"

C_s

835

BrOO

Bromine dioxide

836

OBrO

Bromine dioxide radical

²B₁

C_2v

837

PF₂

Phosphorus difluoride

838

PF₂⁺

Phosphorus difluoride cation

839

FClO

chlorosyl fluoride

¹A^'

C_s

840

F₂O

Difluorine monoxide

¹A₁

C_2v

841

ClOF

Chlorine hypofluorite

¹A^'

C_s

842

SF₂

sulfur difluoride

¹A₁

C_2v

843

SF₂^-

sulfur difluoride anion

²A^'

C_s

844

SF₂^-

sulfur difluoride anion

²Π

D_∞h

845

SCl₂

Sulfur dichloride

¹A₁

C_2v

846

SeF₂

Selenium difluoride

847

SeCl₂

Selenium Dichloride

848

SBr₂

Sulfur dibromide

849

SeBr₂

Selenium dibromide

850

F₃^-

trifluoride anion

¹Σ_g

D_∞h

851

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

852

Br₃^-

tribromide anion

853

SFCl

Sulfur chloride fluoride

854

HCCF

Fluoroacetylene

¹Σ

C_∞v

855

HCCCl

Chloroacetylene

¹Σ

C_∞v

856

HCCBr

bromoacetylene

¹Σ

C_∞v

857

HFCO

formyl fluoride

¹A^'

C_s

858

HFCO⁺

formyl fluoride cation

²A^'

C_s

859

CHCl₂

dichloromethyl radical

²B₁

C_2v

860

CHCl₂

dichloromethyl radical

²A^'

C_s

861

CHF₂

difluoromethyl radical

²A

C_s

862

CHF₂⁺

difluoromethyl cation

863

CHFCl

Chlorofluoromethyl radical

864

CHFCl⁺

Chlorofluoromethyl cation

865

CHCl₂⁺

dichloromethyl cation

866

CHBr₂

dibromomethyl radical

867

NHF₂

difluoramine

868

NHCl₂

dichloroamine

869

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

870

CH₂FCl

fluorochloromethane

¹A^'

C_s

871

SiH₂F₂

difluorosilane

872

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

873

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

874

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

875

CH₂Br₂

dibromomethane

¹A₁

C_2v

876

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

877

CH₃MgBr

Methyl Magnesium Bromide

878

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

879

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

880

C₂H₃Br

vinyl bromide

¹A^'

C_s

881

CH₂FOH

fluoromethanol

882

CH₃OCl

methyl hypochlorite

¹A^'

C_s

883

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

884

CHClCH₃

1-chloroethyl radical

²A

C₁

885

C₂H₅F

fluoroethane

¹A^'

C_s

886

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

887

C₂H₅Br

Ethyl bromide

¹A^'

C_s

888

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

889

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

890

C₄

Carbon tetramer

³Σ_g

D_∞h

891

C₄

Carbon tetramer

892

C₄H₂

Diacetylene

¹Σ_g

D_∞h

893

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

894

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

895

C₄H₄

cyclobutadiene

¹A_g

D_2h

896

C₄H₄

Tetrahedrane

897

C₄H₆

1-Methylcyclopropene

¹A

C₁

898

C₄H₆

Cyclobutene

¹A₁

C_2v

899

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

900

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

901

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

902

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

903

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

904

C₄H₈

methylcyclopropane

¹A^'

C_s

905

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

906

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

907

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

908

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

909

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

910

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

911

Li₃N

trilithium nitride

¹A^'

D_3h

912

Li₃N

trilithium nitride

¹A₁

C_3v

913

C₂N₂

Cyanogen

¹Σ_g

D_∞h

914

As₄

Arsenic tetramer

¹A₁

T_d

915

HCCCN

Cyanoacetylene

¹Σ

C_∞v

916

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

917

H₂CNCN

cyanamide, methylene

918

HNCCNH

Ethenediimine

919

C₃H₃N

acrylonitrile

¹A^'

C_s

920

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

921

CH₃N₃

methyl azide

¹A^'

C_s

922

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

923

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

924

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

925

C₂H₅CN

ethyl cyanide

¹A^'

C_s

926

CH₅N₃

Guanidine

¹A

C₁

927

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

928

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

929

H₂NCHCHNH₂

diaminoethylene

930

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

931

CH₆N₃⁺

guanidinium

¹A₁

D₃

932

C₃H₇N

Cyclopropylamine

¹A^'

C₁

933

CH₇N₃

triaminomethane

934

C₄H₈

cyclobutane

¹A₁

D_2d

935

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

936

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

937

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

938

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

939

N(SiH₃)₃

trisilylamine

940

(CH₃)₃NH⁺

protonated trimethyl amine

941

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

942

C₃O

Tricarbon monoxide

¹Σ

C_∞v

943

ONNO

NO dimer

¹A_g

trans C2H

944

ONNO

NO dimer

¹A₁

cis C2V

945

S₂N₂

Disulfur dinitride

¹A_G

D_2h

946

CS₃^--

Carbonotrithioate

947

NO₃^-

nitrate anion

¹A₁^'

D_3h

948

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

949

SO₃

Sulfur trioxide

¹A₁^'

D_3h

950

SO₃^--

Sulfate dianion

951

SeO₃

selenium trioxide

¹A₁^'

D_3h

952

S₄

Sulfur tetramer

953

S₄

Sulfur tetramer

954

S₄

Sulfur tetramer

955

HNO₃

Nitric acid

¹A^'

C_s

956

HSO₃

Hydroxysulfonyl radical

²A

C₁

957

NH₂NO₂

nitramide

¹A^'

C_s

958

C₃H₂O

Propadienal

959

C₃H₂O

Propadienal

960

C₂H₂O₂

Ethanedial

¹A_g

C_2h

961

H₂CO₃

Carbonic acid

¹A₁

C_2v

962

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

963

H₂SO₃

Sulfurous acid

¹A^'

C_s

964

C₂H₃NO

Nitrosoethylene

965

CH₃NCO

methylisocyante

966

HOCH₂CN

cyanomethanol

967

CH₃NO₂

Methane, nitro-

¹A^'

C_s

968

CH₃ONO

Methyl nitrite

¹A^'

C₁

969

NH₂COOH

Carbamic acid

¹A^'

C_s

970

NH₂COOH

Carbamic acid

¹A

C₁

971

H₃AlO₃

Aluminum hydroxide

972

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

973

C₃H₄O

Cyclopropanone

¹A₁

C_2v

974

CH₂CHCHO

Acrolein

¹A^'

C_s

975

CH₂CHCHO

Acrolein

976

NH₂CONH₂

Urea

¹A

C₂

977

NH₂CONH₂

Urea

¹A^'

C_s

978

NH₂CONH₂

Urea

¹A₁

C_2v

979

CH₃COOH

Acetic acid

¹A^'

C_s

980

CH₃OCHO

methyl formate

¹A^'

C_s

981

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

982

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

983

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

984

CH₃COCH₂

Acetonyl radical

²A^"

C_s

985

CH₂C(OH)NH₂

1-amino vinyl alchohol

986

CH₃C(OH)=NH

Ethaninidic acid

987

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

988

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

989

CH₃CONH₂

Acetamide

¹A^'

C₁

990

HCONHCH₃

N-methylformamide

¹A^'

CS cis

991

HCONHCH₃

N-methylformamide

¹A^'

CS trans

992

CH₃CSNH₂

Ethanethioamide

993

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

994

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

995

C₂H₅OO

ethylperoxy radical

²A^'

C_s

996

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

997

C₃H₅OH

Cyclopropanol

¹A

C₁

998

C₃H₆O

2-Propen-1-ol

¹A

C₁

999

C₃H₆O

Acetone enol

¹A^'

C_s

1000

C₃H₆O

Oxetane

¹A₁

C_2v

1001

C₃H₆O

Oxetane

¹A^'

C_s

1002

C₃H₆O

Propylene oxide

¹A

C₁

1003

CH₃CH₂CHO

Propanal

¹A^'

C_s

1004

CH₃COCH₃

Acetone

¹A₁

C_2v

1005

CH₃COCH₃^-

acetone anion

²A^'

C_s

1006

C₃H₆S

Thietane

¹A^'

C_s

1007

C₃H₆S

Thiirane, methyl-

¹A

C₁

1008

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1009

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1010

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1011

C₃H₇OH

1-Propanol

¹A^'

C_s

1012

C₃H₇OH

1-Propanol

1013

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1014

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1015

Li₂F₂

Lithium fluoride dimer

1016

FNO₂

Nitryl fluoride

¹A₁

C_2v

1017

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1018

ClNO₂

Nitryl chloride

¹A₁

C_2v

1019

ClONO

chlorine nitrite

¹A^'

CS cis

1020

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1021

CF₂O

Carbonic difluoride

¹A₁

C_2v

1022

CF₂O⁺

Carbonic difluoride cation

1023

CCl₂O

Phosgene

¹A₁

C_2v

1024

Cl₂CS

Thiophosgene

¹A₁

C_2v

1025

BF₃

Borane, trifluoro-

¹A^'

D_3h

1026

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1027

BF₃⁺

boron trifluoride cation

1028

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1029

BClF₂

Chlorodifluoroborane

1030

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1031

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1032

BCl₃⁺

Boron Trichloride cation

1033

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1034

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1035

BBr₃

Boron tribromide

¹A₁^'

D_3h

1036

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1037

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1038

CF₂Cl

difluorochloromethyl radical

1039

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1040

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1041

CFCl₂

dichlorofluoromethyl radical

1042

CBr₃

tribromomethyl radical

1043

FOOF

Perfluoroperoxide

¹A

C₂

1044

ClO₂F

Chloryl fluoride

¹A^'

C_s

1045

F₂SO

Thionyl Fluoride

¹A^'

C_s

1046

ClOOCl

Dichlorine dioxide

¹A

C₂

1047

SOCl₂

thionyl chloride

¹A^'

C_s

1048

SSCl₂

Thiothionyl chloride

1049

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1050

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1051

NCl₃

nitrogen trichloride

¹A₁

C_3v

1052

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1053

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1054

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1055

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1056

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1057

SF₃

Sulfur trifluoride

²A^'

C_s

1058

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1059

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1060

HClO₃

Chloric Acid

¹A^'

C_s

1061

HClO₃

Chloric Acid

¹A

C₁

1062

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1063

SiHF₃

trifluorosilane

1064

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1065

CDCl₃

trichloromethane-d

¹A₁

C_3v

1066

CHCl₃

Chloroform

¹A₁

C_3v

1067

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1068

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1069

CHFClBr

fluorochlorobromomethane

¹A

C₁

1070

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1071

CHBr₂F

dibromofluoromethane

1072

CHBr₃

bromoform

¹A₁

C_3v

1073

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1074

AsF₃H⁺

Arsenic trifluoride, protonated

1075

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1076

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1077

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1078

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1079

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1080

CHClCHCl

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

¹A₁

C_2v

1081

CHBrCHBr

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

1082

CHBrCHBr

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

1083

CH₃COF

Acetyl fluoride

¹A^'

NULL

1084

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1085

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1086

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1087

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1088

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1089

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1090

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1091

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1092

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1093

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1094

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1095

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1096

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1097

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1098

CH₂CHCH₂F

Allyl Fluoride

1099

CH₂CHCH₂F

Allyl Fluoride

1100

CH₃CHCHF

trans-1-Fluoro-1-propene

1101

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1102

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1103

CH₂FCH₂OH

2-fluoroethanol

1104

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1105

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1106

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1107

CH₂FCH₂CH₃

1-Fluoropropane

1108

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1109

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1110

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1111

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1112

B₅H₉

pentaborane9

1113

C₅H₄

pentatetraene

1114

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1115

C₅H₆

Propellane

¹A₁

D_3h

1116

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1117

C₅H₈

1-pentyne

¹A^'

C_s

1118

C₅H₈

Bicyclo[1.1.1]pentane

1119

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1120

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1121

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1122

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1123

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1124

C₄H₄N

pyrrolide radical

²A₂

C_2v

1125

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1126

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1127

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1128

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1129

C₄H₅N

Pyrrole

¹A₁

C_2v

1130

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1131

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1132

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1133

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1134

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1135

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1136

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1137

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1138

B₂O₃

diboron trioxide

1139

B₂O₃

diboron trioxide

1140

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1141

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1142

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1143

HOONO₂

peroxy nitric acid

¹A

C₁

1144

HSO₄^-

bisulfate anion

¹A^'

C_s

1145

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1146

CHOCOOH

oxo acetic acid

¹A^'

C_s

1147

CHOOCHO

diformyl ether

1148

H₂SeO₄

Selenic acid

¹A

C₂

1149

C₃H₃NO

Isoxazole

¹A^'

C_s

1150

C₃H₃NO

Oxazole

¹A^'

C_s

1151

C₃H₃NS

Thiazole

1152

H₃PO₄

Phosphoric Acid

¹A

C₃

1153

C₄H₄O

Furan

¹A₁

C₂

1154

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1155

C₄H₄Se

selenophene

1156

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1157

HOCHCCHOH

allenediol

¹A

C₂

1158

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1159

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1160

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1161

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1162

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1163

CH₂CHSCHCH₂

Divinyl sulfide

1164

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1165

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1166

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1167

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1168

C₄H₁₀O

1-Butanol

¹A^'

C_s

1169

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1170

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1171

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1172

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1173

C₄H₉SH

1-Butanethiol

1174

ClONO₂

Chlorine nitrate

¹A^'

C_s

1175

BrONO₂

Bromine nitrate

¹A^'

C_s

1176

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1177

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1178

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1179

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1180

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1181

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1182

CCl₄

Carbon tetrachloride

¹A₁

T_d

1183

CBrCl₂F

bromodichlorofluoromethane

1184

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1185

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1186

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1187

CBr₂ClF

dibromochlorofluoromethane

1188

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1189

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1190

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1191

CBr₄

Carbon tetrabromide

¹A₁

T_d

1192

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1193

GeBr₄

Germanium tetrabromide

1194

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1195

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1196

SeF₄

Selenium tetrafluoride

1197

SCl₄

Sulfur tetrachloride

1198

HClO₄

perchloric acid

¹A

C_s

1199

CF₃OH

trifluoromethanol

¹A^'

C_s

1200

CH₂ClCCCl

1,3-dichloropropyne

1201

CHCl₂CCH

3,3-dichloropropyne

1202

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1203

CHCl₂CHO

dichloroacetaldehyde

1204

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1205

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1206

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1207

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1208

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1209

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1210

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1211

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1212

CH₂FCH₂CH₂F

1,3-difluoropropane

1213

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1214

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1215

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1216

C₂H₂N₂O

Furazan

1217

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1218

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1219

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1220

C₆H₅^-

phenyl anion

¹A₁

C_2v

1221

C₆H₆

Prismane

1222

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1223

C₆H₆

Benzene

¹A_1g

D_6h

1224

C₆H₆

Benzvalene

¹A₁

C_2v

1225

C₆H₆

Dewar Benzene

1226

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1227

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1228

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1229

C₆H₈

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

¹A^'

C_2h

1230

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1231

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1232

C₆H₁₂

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

¹A^'

C_s

1233

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1234

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1235

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1236

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1237

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1238

C₆H₁₂

hex-1-ene

¹A^'

C_s

1239

N₃P₃

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

1240

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1241

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1242

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1243

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1244

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1245

C₃H₂O₃

vinylene carbonate

1246

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1247

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1248

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1249

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1250

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1251

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1252

C₅H₆O

2H-Pyran

1253

C₅H₆O

2-methylfuran

¹A^'

C_s

1254

C₅H₆O

3-Methylfuran

¹A^'

C_s

1255

C₅H₆O

Pentadienal

1256

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1257

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1258

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1259

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1260

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1261

C₃H₇ONO

Propyl nitrite

¹A

C₁

1262

C₅H₈O

Cyclopentanone

¹A

C₂

1263

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1264

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1265

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1266

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1267

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1268

C₄F₂

difluorobutadiyne

1269

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1270

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1271

C₂ClF₃

Ethene, chlorotrifluoro-

1272

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1273

CFClCClF

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

¹A_G

C_2h

1274

CFClCFCl

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

¹A₁

C_2v

1275

C₂Br₄

tetrabromoethene

1276

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1277

SiF₅^-

silicon pentafluoride anion

1278

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1279

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1280

SF₅

Sulfur pentafluoride

²A₁

C_4v

1281

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1282

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1283

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1284

CHFClCHClF

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

¹A_G

C_i

1285

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1286

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1287

CHFClCHFCl

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

¹A

C₂

1288

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1289

CHCl₂CHCl₂

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

1290

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1291

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1292

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1293

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1294

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1295

C₄H₈O₂

Butanoic acid

¹A

C₁

1296

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1297

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1298

C₇H₁₂

Norbornane

¹A₁

C_2v

1299

C₇H₁₄

cycloheptane

¹A

C₂

1300

CH(CN)₃

tricyanomethane

1301

HN=C=C(CN)₂

Dicyanoketenimine

1302

C₆H₁₅N

triethylamine

¹A

C₃

1303

C₅H₄O₂

furfural

¹A^'

OCCO cis

1304

C₅H₄O₂

furfural

¹A^'

OCCO trans

1305

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1306

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1307

C₅H₈O₂

Acetylacetone

¹A

C₂

1308

C₇H₁₀

Norbornene

1309

C₆H₁₂O

Oxepane

1310

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1311

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1312

F₂CCCF₂

tetrafluoroallene

1313

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1314

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1315

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1316

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1317

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1318

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1319

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1320

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1321

C₈H₆

Calicene

¹A₁

C_2v

1322

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1323

C₈H₆

Pentalene

¹A_g

C_2h

1324

C₈H₈

cubane

¹A_1G

O_h

1325

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1326

C₈H₁₆

cyclooctane

¹A₁

D_4d

1327

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1328

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1329

S₄N₄

Tetrasulfur tetranitride

1330

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1331

C₅H₉NO₂

Proline

¹A

C₁

1332

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1333

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1334

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1335

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1336

CF₂ClCF₂Cl

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

¹A_g

C_2h

1337

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1338

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1339

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1340

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1341

C₆H₄Cl₂

1,4-dichlorobenzene

1342

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1343

C₉H₈

Indene

¹A^'

C_s

1344

C₉H₈

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

¹A₁

D_2d

1345

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1346

C₉H₂₀

Nonane

¹A₁

C_2v

1347

C(CN)₄

tetracyanomethane

¹A₁

T_d

1348

C₅H₄N₄

purine

¹A

C_s

1349

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1350

CH₃COC₆H₅

acetophenone

¹A

C₁

1351

C₃Cl₃N₃

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

¹A₁^'

D_3h

1352

C₃F₆

hexafluoropropene

1353

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1354

C₈H₁₈O

1-Octanol

1355

C₁₀H₈

Azulene

¹A₁

C_2v

1356

C₁₀H₈

naphthalene

¹A_g

D_2h

1357

C₁₀H₁₀

bullvalene

1358

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1359

C₁₀H₂₂

Decane

¹A_G

C_2h

1360

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1361

C₄F₆

perfluorobutadiene

¹A

C₂

1362

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1363

C₁₂H₈

biphenylene

¹A_g

D_2h

1364

C₁₂H₁₀

Heptalene

¹A

C₂

1365

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1366

S₂F₁₀

disulphur decafluoride

1367

C₁₃H₁₀

Fluorene

1368

C₁₄H₁₄

Bibenzyl

¹A

C₂

1369

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1370

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1371

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1372

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1373

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1374

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	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	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	TeH	Telluryl radical	teh
88	D₂S	Hydrogen sulfide-d2	d2s
89	H₂Te	Hydrogen Telluride	h2te
90	Mn	Manganese atom	mn
91	I	Iodine atom	iodine
92	I^-	Iodine atom anion	iodine-
93	I⁺	Iodine atom cation	iodine+
94	DF	Hydrofluoric acid-d	df
95	DCl	Hydrochloric acid-d	dcl
96	HI	Hydrogen iodide	hi
97	HI⁺	Hydrogen iodide cation	hi+
98	H₂F⁺	dihydrogen fluoride cation	h2f+
99	H₂I⁺	Iodonium	h2i+
100	Ne^-	Neon atom anion	ne-
101	Ar^-	Argon atom anion	ar-
102	Ar⁺	Argon atom cation	ar+
103	Fe	Iron atom	fe
104	Xe	Xenon atom	xe
105	NeH⁺	neon hydrogen cation	neh+
106	XeH⁺	Xenon, protonated	xeh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂^-	lithium diatomic anion	li2-
110	NaLi^-	lithium sodium anion	lina-
111	NaLi⁺	lithium sodium cation	lina+
112	LiK	Lithium Potassium	lik
113	NaK	Sodium Potassium	nak
114	NaK⁺	Sodium Potassium diatomic cation	nak+
115	K₂	Potassium diatomic	k2
116	Cu₂	Copper diatomic	cu2
117	Be₂^-	Beryllium diatomic anion	be2-
118	Be₂⁺	Beryllium diatomic cation	be2+
119	Mg₂^-	magnesium diatomic anion	mg2-
120	Mg₂⁺	magnesium diatomic cation	mg2+
121	B₂^-	Boron diatomic anion	b2-
122	Al₂	Aluminum diatomic	al2
123	Al₂^-	aluminum diatomic anion	al2-
124	Al₂⁺	aluminum diatomic cation	al2+
125	BC^-	boron monocarbide anion	bc-
126	BC⁺	boron monocarbide cation	bc+
127	C₂^-	carbon diatomic anion	c2-
128	SiC^-	silicon monocarbide anion	sic-
129	SiC⁺	silicon monocarbide cation	sic+
130	Si₂	Silicon diatomic	si2
131	Si₂^-	silcon diatomic anion	si2-
132	Si₂⁺	silcon diatomic cation	si2+
133	C₂H⁺	Ethynyl cation	c2h+
134	ZnCH₂	Zinc methylene	znch2
135	CCH₂	vinylidene	vinylidene
136	CuCH₃	monomethyl copper	cuch3
137	ZnCH₃	Zinc monomethyl	znch3
138	CH₃CH	methylmethylene	ch3ch
139	CH₂SiH₂	silaethylene	ch2sih2
140	C₂H₅⁺	Ethyl cation	c2h5+
141	CH₃SiH₃	methyl silane	ch3sih3
142	LiN⁺	Lithium Nitride cation	lin+
143	BeN^-	Beryllium mononitride anion	ben-
144	BN^-	boron nitride anion	bn-
145	AlN^-	aluminum mononitride anion	aln-
146	AlN⁺	aluminum mononitride cation	aln+
147	BN⁺	boron nitride cation	bn+
148	AlN	Aluminum nitride	aln
149	CN⁺	Cyano cation	cn+
150	CP	Carbon monophosphide	cp
151	CP^-	carbon monophosphide anion	cp-
152	CP⁺	carbon monophosphide cation	cp+
153	SiN	Silicon nitride	sin
154	SiN^-	silicon mononitride anion	sin-
155	SiN⁺	silicon mononitride cation	sin+
156	SiP^-	Silicon monophosphide anion	sip-
157	SiP⁺	Silicon monophosphide cation	sip+
158	TiN	Titanium mononitride	tin
159	PN^-	phosphorus nitride anion	pn-
160	PN⁺	phosphorus nitride cation	pn+
161	P₂^-	phosphorus diatomic anion	p2-
162	P₂⁺	phosphorus diatomic cation	p2+
163	SbN	Antimony nitride	sbn
164	As₂	Arsenic diatomic	as2
165	HNB	hydrogen nitrogen boron	hnb
166	HCN^-	Hydrogen cyanide anion	hcn-
167	NNH	Dinitrogen monohydride	nnh
168	HPO	Hydrogen phosphorus oxide	hpo
169	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN⁺	hydrocyanonium cation	h2cn+
172	HCNH⁺	N-protonated HCN	hcnh+
173	P₂H₄	Diphosphine	p2h4
174	CH₃NH₃⁺	protonated methylamine	ch3nh3+
175	LiO^-	lithium oxide anion	lio-
176	LiO⁺	lithium oxide cation	lio+
177	NaO^-	sodium oxide anion	nao-
178	NaO⁺	sodium oxide cation	nao+
179	KO	Potassium monoxide	ko
180	KO⁺	Potassium monoxide cation	ko+
181	CuO	Copper Monoxide	cuo
182	BeO^-	Beryllium monoxide anion	beo-
183	BeS	beryllium sulfide	bes
184	MgO	magnesium oxide	mgo
185	MgO^-	magnesium oxide anion	mgo-
186	MgO⁺	magnesium oxide cation	mgo+
187	MgS	magnesium sulfide	mgs
188	MgS^-	magnesium sulfide anion	mgs-
189	MgS⁺	magnesium sulfide cation	mgs+
190	ZnO	zinc monoxide	zno
191	ZnS	Zinc sulfide	zns
192	BeS^-	Beryllium monosulfide anion	bes-
193	BeS⁺	Beryllium monosulfide cation	bes+
194	BO^-	boron monoxide anion	bo-
195	AlO	Aluminum monoxide	alo
196	AlO^-	Aluminum monoxide anion	alo-
197	AlO⁺	aluminum monoxide cation	alo+
198	BS	boron sulfide	bs
199	BS^-	boron monosulfide anion	bs-
200	BS⁺	boron monosulfide cation	bs+
201	AlS	Aluminum sulfide	als
202	AlS^-	aluminum monosulfide anion	als-
203	AlS⁺	aluminum monosulfide cation	als+
204	BO⁺	boron monoxide cation	bo+
205	CS^-	carbon monosulfide anion	cs-
206	CS⁺	carbon monosulfide cation	cs+
207	SiO^-	silicon monoxide anion	sio-
208	SiO⁺	silicon monoxide cation	sio+
209	SiS^-	silicon monosulfide anion	sis-
210	SiS⁺	silicon monosulfide cation	sis+
211	CSe^-	Carbon monoselenide anion	cse-
212	CSe⁺	Carbon monoselenide cation	cse+
213	NS⁺	nitrogen sulfide cation	ns+
214	PO^-	phosphorus monoxide anion	po-
215	PO⁺	phosphorus monoxide cation	po+
216	PS^-	phosphorus monosulfide anion	ps-
217	PS⁺	phosphorus monosulfide cation	ps+
218	AsO	Arsenic monoxide	aso
219	SO^-	sulfur monoxide anion	so-
220	S₂^-	sulfur diatomic anion	s2-
221	S₂⁺	sulfur diatomic cation	s2+
222	SeO^-	selenium monoxide anion	seo-
223	SeO⁺	selenium monoxide cation	seo+
224	SeS	Selenium monosulfide	ses
225	SeS^-	selenium monosulfide anion	ses-
226	SeS⁺	selenium monosulfide cation	ses+
227	TeO	Tellurium monoxide	teo
228	Se₂^-	selenium diatomic anion	se2-
229	Se₂⁺	selenium diatomic cation	se2+
230	Te₂	Tellurium diatomic	te2
231	NaOH	sodium hydroxide	naoh
232	KOH	Potassium hydroxide	koh
233	MgOH	magnesium hydroxide	mgoh
234	CaOH	Calcium monohydroxide	caoh
235	HCS	Thioformyl radical	hcs
236	HCS^-	Thioformyl anion	hcs-
237	HCS⁺	Thioformyl cation	hcs+
238	HNO^-	Nitrosyl hydride anion	hno-
239	HNS	Sulfur imide	hns
240	HO₂^-	Hydroperoxy anion	ho2-
241	CH₃O	Methoxy radical	ch3o
242	CH₃S	thiomethoxy	ch3s
243	H₂ONH₃	Water Ammonia Dimer	h2onh3
244	LiCl^-	lithium chloride anion	licl-
245	LiCl⁺	lithium chloride cation	licl+
246	NaF^-	sodium fluoride anion	naf-
247	KF	Potassium Fluoride	kf
248	NaCl^-	sodium chloride anion	nacl-
249	NaCl⁺	sodium chloride cation	nacl+
250	KCl	Potassium Chloride	kcl
251	CuF	Copper monofluoride	cuf
252	LiBr^-	lithium bromide anion	libr-
253	LiBr⁺	lithium bromide cation	libr+
254	CuCl	Copper monochloride	cucl
255	NaBr	Sodium Bromide	nabr
256	NaBr^-	sodium bromide anion	nabr-
257	NaBr⁺	sodium bromide cation	nabr+
258	KBr	Potassium Bromide	kbr
259	LiI	Lithium Iodide	lii
260	NaI	Sodium Iodide	nai
261	KI	Potassium Iodide	ki
262	LiF^-	lithium fluoride anion	lif-
263	BeF	Beryllium monofluoride	bef
264	BeF⁺	Beryllium monofluoride cation	bef+
265	BeCl	beryllium monochloride	becl
266	MgF	Magnesium monofluoride	mgf
267	MgF^-	magnesium fluoride anion	mgf-
268	CaF	Calcium monofluoride	caf
269	MgCl	magnesium monochloride	mgcl
270	MgCl^-	magnesium monochloride anion	mgcl-
271	MgCl⁺	magnesium monochloride cation	mgcl+
272	CaCl	calcium monochloride	cacl
273	ZnF^-	Zinc monofluoride anion	znf-
274	ZnF⁺	Zinc monofluoride cation	znf+
275	ZnCl	Zinc monochloride	zncl
276	BeCl^-	beryllium monochloride anion	becl-
277	BeCl⁺	beryllium monochloride cation	becl+
278	BF^-	Boron monofluoride anion	bf-
279	BF⁺	Boron monofluoride cation	bf+
280	AlF^-	Aluminum monofluoride anion	alf-
281	AlF⁺	Aluminum monofluoride cation	alf+
282	BCl	boron monochloride	bcl
283	BCl^-	boron monochloride anion	bcl-
284	BCl⁺	boron monochloride cation	bcl+
285	AlCl^-	aluminum monochloride anion	alcl-
286	AlCl⁺	aluminum monochloride cation	alcl+
287	AlI	Aluminum monoiodide	ali
288	CF^-	carbon monofluoride anion	cf-
289	CF⁺	carbon monofluoride cation	cf+
290	CCl	carbon monochloride	ccl
291	CCl^-	carbon monochloride anion	ccl-
292	CCl⁺	carbon monochloride cation	ccl+
293	SiCl^-	silicon monochloride anion	sicl-
294	SiCl⁺	silicon monochloride cation	sicl+
295	NF	nitrogen fluoride	nf
296	NF^-	nitrogen monofluorine anion	nf-
297	NF⁺	nitrogen monofluoirde cation	nf+
298	NCl^-	nitrogen monochloride anion	ncl-
299	NCl⁺	nitrogen monochloride cation	ncl+
300	PF	phosphorus monofluoride	pf
301	PF^-	phosphorus monofluoride anion	pf-
302	PF⁺	phosphorus monofluoride cation	pf+
303	PCl	phosphorus chloride	pcl
304	PCl^-	phosphorus monochloride anion	pcl-
305	PCl⁺	phosphorus monochloride cation	pcl+
306	SbF	Antimony monofluoride	sbf
307	SbCl	Antimony monochloride	sbcl
308	FO^-	flourine oxide anion	fo-
309	FO⁺	fluorine monoxide cation	fo+
310	ClO^-	chlorine monoxide anion	clo-
311	SF^-	sulfur monofluoride anion	sf-
312	SCl^-	sulfur monochloride anion	scl-
313	IO	Iodine monoxide	io
314	ClF^-	clorine monofluoride anion	clf-
315	BrF^-	bromine fluoride anion	brf-
316	BrF⁺	bromine fluoride cation	brf+
317	BrCl^-	bromine chloride anion	brcl-
318	BrCl⁺	bromine chloride cation	brcl+
319	IF	Iodine monofluoride	if
320	ICl	Iodine monochloride	icl
321	IBr	Iodine monobromide	ibr
322	I₂	Iodine diatomic	i2
323	I₂⁺	Iodine diatomic cation	i2+
324	DOCl	Hypochlorous acid-d	docl
325	HOI	Hypoiodous acid	hoi
326	FHF	Hydrogen difluoride	fhf
327	NH₂F	monofluoroamine	nh2f
328	H₂F₂	Hydrogen fluoride dimer	h2f2
329	CH₃I	methyl iodide	ch3i
330	SiH₃I	Silyl Iodide	sih3i
331	C₃⁺	carbon trimer cation	c3+
332	C₃H₃	Propargyl radical	propargyl
333	C₃H₃^-	Propargyl anion	c3h3-
334	C₃H₃⁺	cyclopropenyl cation	cpr+
335	C₃H₃⁺	Propargyl cation	c3h3+
336	Zn(CH₃)₂	dimethyl zinc	dmz
337	KCN	Potassium cyanide	kcn
338	CuCN	Copper cyanide	cucn
339	N₃^-	azide anion	n3-
340	HCNN	diazomethyl radical	hcnn
341	CH₂N₂	diazirine	ch2n2
342	CH₂NN	diazomethane	ch2nn
343	NHCHNH₂	aminomethanimine	cn2h4
344	C₂H₅N	Aziridine	c2h5n
345	CH₂CHNH₂	aminoethene	aminoethene
346	CH₂NCH₃	N-methylmethanimine	nmm
347	NH₂BHNH₂	diaminoborane	nh2bhnh2
348	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
349	CNO^-	fulminate	cno-
350	NCO^-	cyanate	nco-
351	SCN	thiocyanato radical	scn
352	SCN^-	thiocyanide anion	scn-
353	BO₂	Boron dioxide	bo2
354	BO₂^-	Boron dioxide anion	bo2-
355	BO₂⁺	Boron dioxide cation	bo2+
356	N₂O⁺	Nitrous oxide cation	n2o+
357	CO₂^-	Carbon dioxide anion	co2-
358	OCS⁺	Carbonyl sulfide cation	cos+
359	SiO₂	silicon dioxide	sio2
360	CS₂⁺	Carbon disulfide cation	cs2+
361	SCTe	Carbon sulfide Telluride	scte
362	NO₂^-	Nitrogen dioxide anion	no2-
363	PO₂	Phosphorus dioxide	po2
364	PO₂^-	Phosphorus dioxide anion	po2-
365	PO₂⁺	Phosphorus dioxide cation	po2+
366	O₃^-	Ozone anion	o3-
367	O₃⁺	Ozone cation	o3+
368	SO₂^-	Sulfur dioxide anion	so2-
369	SO₂⁺	Sulfur dioxide cation	so2+
370	TeO₂	Tellurium Dioxide	teo2
371	CS₂H⁺	Carbon disulfide, protonated	cs2h+
372	HNCO	Isocyanic acid	hnco
373	HOCN	cyanic acid	hocn
374	HCO₂^-	formate anion	hco2-
375	HNNO	nitrosoazane	hnno
376	HOCO⁺	Hydrocarboxyl cation	hoco+
377	HNO₂	Nitrous acid	hno2
378	HNO₂⁺	nitrous acid cation	hno2+
379	CH₂CO⁺	Ketene cation	ch2co+
380	HCCOH	ethynol	hccoh
381	CH₂CHO	Vinyloxy radical	ch2cho
382	CH₃CO	Acetyl radical	ch3co
383	CH₃CO^-	Acetyl anion	ch3co-
384	CH₃CO⁺	acetyl cation	ch3co+
385	CH₂OOH	CH2OOH radical	ch2ooh
386	CH₃OO	methylperoxy radical	ch3oo
387	CH₃OO^-	methylperoxy anion	ch3oo-
388	CH₃OO⁺	methylperoxy cation	ch3oo+
389	CH₂CHOH	ethenol	ch2choh
390	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
391	CH₃OOH	Methyl peroxide	ch3ooh
392	H₂OH₂CO	water formaldehyde dimer	h2oh2co
393	CH₃OHH₂O	methanol water dimer	ch3ohh2o
394	H₂OCH₃OH	water methanol dimer	h2och3oh
395	ZnF₂	Zinc difluoride	znf2
396	ICN	Cyanogen iodide	icn
397	MgCl₂	Magnesium dichloride	mgcl2
398	ZnCl₂	Zinc dichloride	zncl2
399	CaF₂	Calcium difluoride	caf2
400	BrNO	Nitrosyl bromide	brno
401	INO	Nitrosyl iodide	ino
402	CF₂^-	Difluoromethylene anion	cf2-
403	CF₂⁺	Difluoromethylene cation	cf2+
404	CCl₂	dichloromethylene	ccl2
405	CCl₂^-	dichloromethylene anion	ccl2-
406	CCl₂⁺	dichloromethylene cation	ccl2+
407	SiCl₂	Dichlorosilylene	sicl2
408	FOO	Dioxygen monofluoride radical	foo
409	ClOO	chloroperoxy radical	cloo
410	ClOO⁺	chloroperoxy cation	cloo+
411	OClO⁺	Chlorine dioxide cation	oclo+
412	ClS₂	Sulfur chloride	cls2
413	NF₂	Difluoroamino radical	nf2
414	NF₂⁺	Difluoroamino cation	nf2+
415	SF₂⁺	sulfur difluoride cation	sf2+
416	Cl₂O	Dichlorine monoxide	cl2o
417	BrOCl	Bromine hypochlorite	brocl
418	BrOBr	Bromine oxide	brobr
419	I₃^-	triiodide	i3-
420	HCCF⁺	fluoroacetylene cation	hccf+
421	COHCl	Formyl chloride	cohcl
422	COHBr	Formyl bromide	cohbr
423	BHF₂	Difluoroborane	bhf2
424	BHCl₂	Borane, dichloro-	bhcl2
425	HOClO	Chlorous acid	hoclo
426	CH₂FI	fluoroiodomethane	ch2fi
427	CH₂ClI	chloroiodomethane	ch2cli
428	CH₂BrI	bromoiodomethane	ch2bri
429	CH₂I₂	Diiodomethane	ch2i2
430	CH₂CHF⁺	fluoroethene cation	ch2chf+
431	C₂H₃I	Vinyl iodide	c2h3i
432	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
433	C₂H₅I	Ethyl iodide	c2h5i
434	XeF₂	Xenon difluoride	xef2
435	C₄⁺	Carbon tetramer cation	c4+
436	H₂CCCCH₂	Butatriene	h2cccch2
437	CH₃CCCH₃	2-Butyne	c503173
438	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
439	B(CH₃)₃	trimethylborane	bme3
440	Al(CH₃)₃	trimethyl aluminum	tma
441	C(CH₃)₃	Tert-butyl radical	tbutyl
442	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
443	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
444	SiH(CH₃)₃	trimethylsilane	trimsi
445	C₂N₂⁺	Cyanogen cation	c2n2+
446	P₄	Phosphorus tetramer	p4
447	C₃H₇N	Azetidine	azet
448	C₂H₈N₂	Ethylenediamine	ethdiam
449	CH₃NHNHCH₃	dimethyl hydrazine	dmh
450	As(CH₃)₃	trimethyl arsine	tmas
451	Li₂O₂	dilithium dioxide	li2o2
452	K₂O₂	dipotassium dioxide	k2o2
453	B₂O₂	Diboron dioxide	b2o2
454	CO₃^--	carbonate	co3--
455	NO₃	Nitrogen trioxide	no3
456	SO₃^-	Sulfur trioxide anion	so3-
457	SO₃⁺	Sulfur trioxide cation	so3+
458	TeO₃	Tellurium trioxide	teo3
459	HCO₃^-	bicarbonate anion	hco3-
460	C₂H₂CO	cyclopropenone	c2h2co
461	HCCCHO	2-propynal	hcccho
462	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
463	H₂CS₃	thiocarbonic acid	h2cs3
464	CH₃COO^-	acetate anion	ch3coo-
465	H₃BO₃	Boric acid	h3bo3
466	C₃H₄O	2-Propyn-1-ol	c107197
467	C₃H₄O	allenol	c9000071
468	C₃H₄O	Methylketene	c6004440
469	NH₂CONH₂⁺	Urea cation	urea+
470	NH₂CSNH₂	Thiourea	thiourea
471	C₂H₄O₂	1,3-dioxetane	c2h4o2
472	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
473	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
474	HCOOHH₂O	Formic acid water dimer	hcoohh2o
475	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
476	C₂H₆O₂	1,2-Ethanediol	ethdiol
477	CH₃OOCH₃	dimethylperoxide	dmp
478	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
479	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
480	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
481	C₃H₇SH	1-Propanethiol	prsh
482	CH₃CHSHCH₃	2-Propanethiol	isoprsh
483	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
484	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
485	Na₂F₂	Sodium Fluoride Dimer	na2f2
486	Na₂Cl₂	Disodium dichloride	na2cl2
487	C₂F₂	difluoroacetylene	c2f2
488	C₂Cl₂	dichloroacetylene	c2cl2
489	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
490	BrONO	Bromine nitrite	brono
491	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
492	COFCl	Carbonic chloride fluoride	cofcl
493	COBr₂	Carbonic dibromide	cobr2
494	BF₃^-	Borane, trifluoro- anion	bf3-
495	AlF₂Cl	Aluminum chloride difluoride	alclf2
496	AlFCl₂	Aluminum dichloride fluoride	alcl2f
497	AlCl₃	Aluminum trichloride	alcl3
498	AlBr₃	Aluminum Bromide	albr3
499	ClO₃	Chlorine trioxide	clo3
500	ClO₃^-	chlorate anion	clo3-

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+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

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+

H₂I⁺

Iodonium

h2i+

100

Ne^-

Neon atom anion

ne-

101

Ar^-

Argon atom anion

ar-

102

Ar⁺

Argon atom cation

ar+

103

Iron atom

104

Xenon atom

105

NeH⁺

neon hydrogen cation

neh+

106

XeH⁺

Xenon, protonated

xeh+

107

Cobalt atom

cobalt

108

Nickel atom

109

Li₂^-

lithium diatomic anion

li2-

110

NaLi^-

lithium sodium anion

lina-

111

NaLi⁺

lithium sodium cation

lina+

112

LiK

Lithium Potassium

lik

113

NaK

Sodium Potassium

nak

114

NaK⁺

Sodium Potassium diatomic cation

nak+

115

K₂

Potassium diatomic

116

Cu₂

Copper diatomic

cu2

117

Be₂^-

Beryllium diatomic anion

be2-

118

Be₂⁺

Beryllium diatomic cation

be2+

119

Mg₂^-

magnesium diatomic anion

mg2-

120

Mg₂⁺

magnesium diatomic cation

mg2+

121

B₂^-

Boron diatomic anion

b2-

122

Al₂

Aluminum diatomic

al2

123

Al₂^-

aluminum diatomic anion

al2-

124

Al₂⁺

aluminum diatomic cation

al2+

125

BC^-

boron monocarbide anion

bc-

126

BC⁺

boron monocarbide cation

bc+

127

C₂^-

carbon diatomic anion

c2-

128

SiC^-

silicon monocarbide anion

sic-

129

SiC⁺

silicon monocarbide cation

sic+

130

Si₂

Silicon diatomic

si2

131

Si₂^-

silcon diatomic anion

si2-

132

Si₂⁺

silcon diatomic cation

si2+

133

C₂H⁺

Ethynyl cation

c2h+

134

ZnCH₂

Zinc methylene

znch2

135

CCH₂

vinylidene

136

CuCH₃

monomethyl copper

cuch3

137

ZnCH₃

Zinc monomethyl

znch3

138

CH₃CH

methylmethylene

ch3ch

139

CH₂SiH₂

silaethylene

ch2sih2

140

C₂H₅⁺

Ethyl cation

c2h5+

141

CH₃SiH₃

methyl silane

ch3sih3

142

LiN⁺

Lithium Nitride cation

lin+

143

BeN^-

Beryllium mononitride anion

ben-

144

BN^-

boron nitride anion

bn-

145

AlN^-

aluminum mononitride anion

aln-

146

AlN⁺

aluminum mononitride cation

aln+

147

BN⁺

boron nitride cation

bn+

148

AlN

Aluminum nitride

aln

149

CN⁺

Cyano cation

cn+

150

Carbon monophosphide

151

CP^-

carbon monophosphide anion

cp-

152

CP⁺

carbon monophosphide cation

cp+

153

SiN

Silicon nitride

sin

154

SiN^-

silicon mononitride anion

sin-

155

SiN⁺

silicon mononitride cation

sin+

156

SiP^-

Silicon monophosphide anion

sip-

157

SiP⁺

Silicon monophosphide cation

sip+

158

TiN

Titanium mononitride

tin

159

PN^-

phosphorus nitride anion

pn-

160

PN⁺

phosphorus nitride cation

pn+

161

P₂^-

phosphorus diatomic anion

p2-

162

P₂⁺

phosphorus diatomic cation

p2+

163

SbN

Antimony nitride

sbn

164

As₂

Arsenic diatomic

as2

165

HNB

hydrogen nitrogen boron

hnb

166

HCN^-

Hydrogen cyanide anion

hcn-

167

NNH

Dinitrogen monohydride

nnh

168

HPO

Hydrogen phosphorus oxide

hpo

169

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

170

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

171

H₂CN⁺

hydrocyanonium cation

h2cn+

172

HCNH⁺

N-protonated HCN

hcnh+

173

P₂H₄

Diphosphine

p2h4

174

CH₃NH₃⁺

protonated methylamine

ch3nh3+

175

LiO^-

lithium oxide anion

lio-

176

LiO⁺

lithium oxide cation

lio+

177

NaO^-

sodium oxide anion

nao-

178

NaO⁺

sodium oxide cation

nao+

179

Potassium monoxide

180

KO⁺

Potassium monoxide cation

ko+

181

CuO

Copper Monoxide

cuo

182

BeO^-

Beryllium monoxide anion

beo-

183

BeS

beryllium sulfide

bes

184

MgO

magnesium oxide

mgo

185

MgO^-

magnesium oxide anion

mgo-

186

MgO⁺

magnesium oxide cation

mgo+

187

MgS

magnesium sulfide

mgs

188

MgS^-

magnesium sulfide anion

mgs-

189

MgS⁺

magnesium sulfide cation

mgs+

190

ZnO

zinc monoxide

zno

191

ZnS

Zinc sulfide

zns

192

BeS^-

Beryllium monosulfide anion

bes-

193

BeS⁺

Beryllium monosulfide cation

bes+

194

BO^-

boron monoxide anion

bo-

195

AlO

Aluminum monoxide

alo

196

AlO^-

Aluminum monoxide anion

alo-

197

AlO⁺

aluminum monoxide cation

alo+

198

boron sulfide

199

BS^-

boron monosulfide anion

bs-

200

BS⁺

boron monosulfide cation

bs+

201

AlS

Aluminum sulfide

als

202

AlS^-

aluminum monosulfide anion

als-

203

AlS⁺

aluminum monosulfide cation

als+

204

BO⁺

boron monoxide cation

bo+

205

CS^-

carbon monosulfide anion

cs-

206

CS⁺

carbon monosulfide cation

cs+

207

SiO^-

silicon monoxide anion

sio-

208

SiO⁺

silicon monoxide cation

sio+

209

SiS^-

silicon monosulfide anion

sis-

210

SiS⁺

silicon monosulfide cation

sis+

211

CSe^-

Carbon monoselenide anion

cse-

212

CSe⁺

Carbon monoselenide cation

cse+

213

NS⁺

nitrogen sulfide cation

ns+

214

PO^-

phosphorus monoxide anion

po-

215

PO⁺

phosphorus monoxide cation

po+

216

PS^-

phosphorus monosulfide anion

ps-

217

PS⁺

phosphorus monosulfide cation

ps+

218

AsO

Arsenic monoxide

aso

219

SO^-

sulfur monoxide anion

so-

220

S₂^-

sulfur diatomic anion

s2-

221

S₂⁺

sulfur diatomic cation

s2+

222

SeO^-

selenium monoxide anion

seo-

223

SeO⁺

selenium monoxide cation

seo+

224

SeS

Selenium monosulfide

ses

225

SeS^-

selenium monosulfide anion

ses-

226

SeS⁺

selenium monosulfide cation

ses+

227

TeO

Tellurium monoxide

teo

228

Se₂^-

selenium diatomic anion

se2-

229

Se₂⁺

selenium diatomic cation

se2+

230

Te₂

Tellurium diatomic

te2

231

NaOH

sodium hydroxide

naoh

232

KOH

Potassium hydroxide

koh

233

MgOH

magnesium hydroxide

mgoh

234

CaOH

Calcium monohydroxide

caoh

235

HCS

Thioformyl radical

hcs

236

HCS^-

Thioformyl anion

hcs-

237

HCS⁺

Thioformyl cation

hcs+

238

HNO^-

Nitrosyl hydride anion

hno-

239

HNS

Sulfur imide

hns

240

HO₂^-

Hydroperoxy anion

ho2-

241

CH₃O

Methoxy radical

ch3o

242

CH₃S

thiomethoxy

ch3s

243

H₂ONH₃

Water Ammonia Dimer

h2onh3

244

LiCl^-

lithium chloride anion

licl-

245

LiCl⁺

lithium chloride cation

licl+

246

NaF^-

sodium fluoride anion

naf-

247

Potassium Fluoride

248

NaCl^-

sodium chloride anion

nacl-

249

NaCl⁺

sodium chloride cation

nacl+

250

KCl

Potassium Chloride

kcl

251

CuF

Copper monofluoride

cuf

252

LiBr^-

lithium bromide anion

libr-

253

LiBr⁺

lithium bromide cation

libr+

254

CuCl

Copper monochloride

cucl

255

NaBr

Sodium Bromide

nabr

256

NaBr^-

sodium bromide anion

nabr-

257

NaBr⁺

sodium bromide cation

nabr+

258

KBr

Potassium Bromide

kbr

259

LiI

Lithium Iodide

lii

260

NaI

Sodium Iodide

nai

261

Potassium Iodide

262

LiF^-

lithium fluoride anion

lif-

263

BeF

Beryllium monofluoride

bef

264

BeF⁺

Beryllium monofluoride cation

bef+

265

BeCl

beryllium monochloride

becl

266

MgF

Magnesium monofluoride

mgf

267

MgF^-

magnesium fluoride anion

mgf-

268

CaF

Calcium monofluoride

caf

269

MgCl

magnesium monochloride

mgcl

270

MgCl^-

magnesium monochloride anion

mgcl-

271

MgCl⁺

magnesium monochloride cation

mgcl+

272

CaCl

calcium monochloride

cacl

273

ZnF^-

Zinc monofluoride anion

znf-

274

ZnF⁺

Zinc monofluoride cation

znf+

275

ZnCl

Zinc monochloride

zncl

276

BeCl^-

beryllium monochloride anion

becl-

277

BeCl⁺

beryllium monochloride cation

becl+

278

BF^-

Boron monofluoride anion

bf-

279

BF⁺

Boron monofluoride cation

bf+

280

AlF^-

Aluminum monofluoride anion

alf-

281

AlF⁺

Aluminum monofluoride cation

alf+

282

BCl

boron monochloride

bcl

283

BCl^-

boron monochloride anion

bcl-

284

BCl⁺

boron monochloride cation

bcl+

285

AlCl^-

aluminum monochloride anion

alcl-

286

AlCl⁺

aluminum monochloride cation

alcl+

287

AlI

Aluminum monoiodide

ali

288

CF^-

carbon monofluoride anion

cf-

289

CF⁺

carbon monofluoride cation

cf+

290

CCl

carbon monochloride

ccl

291

CCl^-

carbon monochloride anion

ccl-

292

CCl⁺

carbon monochloride cation

ccl+

293

SiCl^-

silicon monochloride anion

sicl-

294

SiCl⁺

silicon monochloride cation

sicl+

295

nitrogen fluoride

296

NF^-

nitrogen monofluorine anion

nf-

297

NF⁺

nitrogen monofluoirde cation

nf+

298

NCl^-

nitrogen monochloride anion

ncl-

299

NCl⁺

nitrogen monochloride cation

ncl+

300

phosphorus monofluoride

301

PF^-

phosphorus monofluoride anion

pf-

302

PF⁺

phosphorus monofluoride cation

pf+

303

PCl

phosphorus chloride

pcl

304

PCl^-

phosphorus monochloride anion

pcl-

305

PCl⁺

phosphorus monochloride cation

pcl+

306

SbF

Antimony monofluoride

sbf

307

SbCl

Antimony monochloride

sbcl

308

FO^-

flourine oxide anion

fo-

309

FO⁺

fluorine monoxide cation

fo+

310

ClO^-

chlorine monoxide anion

clo-

311

SF^-

sulfur monofluoride anion

sf-

312

SCl^-

sulfur monochloride anion

scl-

313

Iodine monoxide

314

ClF^-

clorine monofluoride anion

clf-

315

BrF^-

bromine fluoride anion

brf-

316

BrF⁺

bromine fluoride cation

brf+

317

BrCl^-

bromine chloride anion

brcl-

318

BrCl⁺

bromine chloride cation

brcl+

319

Iodine monofluoride

320

ICl

Iodine monochloride

icl

321

IBr

Iodine monobromide

ibr

322

I₂

Iodine diatomic

323

I₂⁺

Iodine diatomic cation

i2+

324

DOCl

Hypochlorous acid-d

docl

325

HOI

Hypoiodous acid

hoi

326

FHF

Hydrogen difluoride

fhf

327

NH₂F

monofluoroamine

nh2f

328

H₂F₂

Hydrogen fluoride dimer

h2f2

329

CH₃I

methyl iodide

ch3i

330

SiH₃I

Silyl Iodide

sih3i

331

C₃⁺

carbon trimer cation

c3+

332

C₃H₃

Propargyl radical

propargyl

333

C₃H₃^-

Propargyl anion

c3h3-

334

C₃H₃⁺

cyclopropenyl cation

cpr+

335

C₃H₃⁺

Propargyl cation

c3h3+

336

Zn(CH₃)₂

dimethyl zinc

dmz

337

KCN

Potassium cyanide

kcn

338

CuCN

Copper cyanide

cucn

339

N₃^-

azide anion

n3-

340

HCNN

diazomethyl radical

hcnn

341

CH₂N₂

diazirine

ch2n2

342

CH₂NN

diazomethane

ch2nn

343

NHCHNH₂

aminomethanimine

cn2h4

344

C₂H₅N

Aziridine

c2h5n

345

CH₂CHNH₂

aminoethene

346

CH₂NCH₃

N-methylmethanimine

nmm

347

NH₂BHNH₂

diaminoborane

nh2bhnh2

348

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

349

CNO^-

fulminate

cno-

350

NCO^-

cyanate

nco-

351

SCN

thiocyanato radical

scn

352

SCN^-

thiocyanide anion

scn-

353

BO₂

Boron dioxide

bo2

354

BO₂^-

Boron dioxide anion

bo2-

355

BO₂⁺

Boron dioxide cation

bo2+

356

N₂O⁺

Nitrous oxide cation

n2o+

357

CO₂^-

Carbon dioxide anion

co2-

358

OCS⁺

Carbonyl sulfide cation

cos+

359

SiO₂

silicon dioxide

sio2

360

CS₂⁺

Carbon disulfide cation

cs2+

361

SCTe

Carbon sulfide Telluride

scte

362

NO₂^-

Nitrogen dioxide anion

no2-

363

PO₂

Phosphorus dioxide

po2

364

PO₂^-

Phosphorus dioxide anion

po2-

365

PO₂⁺

Phosphorus dioxide cation

po2+

366

O₃^-

Ozone anion

o3-

367

O₃⁺

Ozone cation

o3+

368

SO₂^-

Sulfur dioxide anion

so2-

369

SO₂⁺

Sulfur dioxide cation

so2+

370

TeO₂

Tellurium Dioxide

teo2

371

CS₂H⁺

Carbon disulfide, protonated

cs2h+

372

HNCO

Isocyanic acid

hnco

373

HOCN

cyanic acid

hocn

374

HCO₂^-

formate anion

hco2-

375

HNNO

nitrosoazane

hnno

376

HOCO⁺

Hydrocarboxyl cation

hoco+

377

HNO₂

Nitrous acid

hno2

378

HNO₂⁺

nitrous acid cation

hno2+

379

CH₂CO⁺

Ketene cation

ch2co+

380

HCCOH

ethynol

hccoh

381

CH₂CHO

Vinyloxy radical

ch2cho

382

CH₃CO

Acetyl radical

ch3co

383

CH₃CO^-

Acetyl anion

ch3co-

384

CH₃CO⁺

acetyl cation

ch3co+

385

CH₂OOH

CH2OOH radical

ch2ooh

386

CH₃OO

methylperoxy radical

ch3oo

387

CH₃OO^-

methylperoxy anion

ch3oo-

388

CH₃OO⁺

methylperoxy cation

ch3oo+

389

CH₂CHOH

ethenol

ch2choh

390

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

391

CH₃OOH

Methyl peroxide

ch3ooh

392

H₂OH₂CO

water formaldehyde dimer

h2oh2co

393

CH₃OHH₂O

methanol water dimer

ch3ohh2o

394

H₂OCH₃OH

water methanol dimer

h2och3oh

395

ZnF₂

Zinc difluoride

znf2

396

ICN

Cyanogen iodide

icn

397

MgCl₂

Magnesium dichloride

mgcl2

398

ZnCl₂

Zinc dichloride

zncl2

399

CaF₂

Calcium difluoride

caf2

400

BrNO

Nitrosyl bromide

brno

401

INO

Nitrosyl iodide

ino

402

CF₂^-

Difluoromethylene anion

cf2-

403

CF₂⁺

Difluoromethylene cation

cf2+

404

CCl₂

dichloromethylene

ccl2

405

CCl₂^-

dichloromethylene anion

ccl2-

406

CCl₂⁺

dichloromethylene cation

ccl2+

407

SiCl₂

Dichlorosilylene

sicl2

408

FOO

Dioxygen monofluoride radical

foo

409

ClOO

chloroperoxy radical

cloo

410

ClOO⁺

chloroperoxy cation

cloo+

411

OClO⁺

Chlorine dioxide cation

oclo+

412

ClS₂

Sulfur chloride

cls2

413

NF₂

Difluoroamino radical

nf2

414

NF₂⁺

Difluoroamino cation

nf2+

415

SF₂⁺

sulfur difluoride cation

sf2+

416

Cl₂O

Dichlorine monoxide

cl2o

417

BrOCl

Bromine hypochlorite

brocl

418

BrOBr

Bromine oxide

brobr

419

I₃^-

triiodide

i3-

420

HCCF⁺

fluoroacetylene cation

hccf+

421

COHCl

Formyl chloride

cohcl

422

COHBr

Formyl bromide

cohbr

423

BHF₂

Difluoroborane

bhf2

424

BHCl₂

Borane, dichloro-

bhcl2

425

HOClO

Chlorous acid

hoclo

426

CH₂FI

fluoroiodomethane

ch2fi

427

CH₂ClI

chloroiodomethane

ch2cli

428

CH₂BrI

bromoiodomethane

ch2bri

429

CH₂I₂

Diiodomethane

ch2i2

430

CH₂CHF⁺

fluoroethene cation

ch2chf+

431

C₂H₃I

Vinyl iodide

c2h3i

432

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

433

C₂H₅I

Ethyl iodide

c2h5i

434

XeF₂

Xenon difluoride

xef2

435

C₄⁺

Carbon tetramer cation

c4+

436

H₂CCCCH₂

Butatriene

h2cccch2

437

CH₃CCCH₃

2-Butyne

c503173

438

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

439

B(CH₃)₃

trimethylborane

bme3

440

Al(CH₃)₃

trimethyl aluminum

tma

441

C(CH₃)₃

Tert-butyl radical

tbutyl

442

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

443

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

444

SiH(CH₃)₃

trimethylsilane

trimsi

445

C₂N₂⁺

Cyanogen cation

c2n2+

446

P₄

Phosphorus tetramer

447

C₃H₇N

Azetidine

azet

448

C₂H₈N₂

Ethylenediamine

ethdiam

449

CH₃NHNHCH₃

dimethyl hydrazine

dmh

450

As(CH₃)₃

trimethyl arsine

tmas

451

Li₂O₂

dilithium dioxide

li2o2

452

K₂O₂

dipotassium dioxide

k2o2

453

B₂O₂

Diboron dioxide

b2o2

454

CO₃^--

carbonate

co3--

455

NO₃

Nitrogen trioxide

no3

456

SO₃^-

Sulfur trioxide anion

so3-

457

SO₃⁺

Sulfur trioxide cation

so3+

458

TeO₃

Tellurium trioxide

teo3

459

HCO₃^-

bicarbonate anion

hco3-

460

C₂H₂CO

cyclopropenone

c2h2co

461

HCCCHO

2-propynal

hcccho

462

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

463

H₂CS₃

thiocarbonic acid

h2cs3

464

CH₃COO^-

acetate anion

ch3coo-

465

H₃BO₃

Boric acid

h3bo3

466

C₃H₄O

2-Propyn-1-ol

c107197

467

C₃H₄O

allenol

c9000071

468

C₃H₄O

Methylketene

c6004440

469

NH₂CONH₂⁺

Urea cation

urea+

470

NH₂CSNH₂

Thiourea

thiourea

471

C₂H₄O₂

1,3-dioxetane

c2h4o2

472

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

473

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

474

HCOOHH₂O

Formic acid water dimer

hcoohh2o

475

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

476

C₂H₆O₂

1,2-Ethanediol

ethdiol

477

CH₃OOCH₃

dimethylperoxide

dmp

478

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

479

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

480

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

481

C₃H₇SH

1-Propanethiol

prsh

482

CH₃CHSHCH₃

2-Propanethiol

isoprsh

483

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

484

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

485

Na₂F₂

Sodium Fluoride Dimer

na2f2

486

Na₂Cl₂

Disodium dichloride

na2cl2

487

C₂F₂

difluoroacetylene

c2f2

488

C₂Cl₂

dichloroacetylene

c2cl2

489

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

490

BrONO

Bromine nitrite

brono

491

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

492

COFCl

Carbonic chloride fluoride

cofcl

493

COBr₂

Carbonic dibromide

cobr2

494

BF₃^-

Borane, trifluoro- anion

bf3-

495

AlF₂Cl

Aluminum chloride difluoride

alclf2

496

AlFCl₂

Aluminum dichloride fluoride

alcl2f

497

AlCl₃

Aluminum trichloride

alcl3

498

AlBr₃

Aluminum Bromide

albr3

499

ClO₃

Chlorine trioxide

clo3

500

ClO₃^-

chlorate anion

clo3-

501

BrO₃^-

Bromate anion

bro3-

502

CF₃

Trifluoromethyl radical

cf3

503

CCl₃

Trichloromethyl radical

ccl3

504

CCl₃^-

Trichloromethyl anion

ccl3-

505

CCl₃⁺

Trichloromethyl cation

ccl3+

506

SiCl₃

trichlorosilyl radical

sicl3

507

SiCl₃⁺

trichlorosilyl cation

sicl3+

508

FSSF

Difluorodisulfane

fssf

509

S₂F₂

Thio-thionyl fluoride

s2f2

510

SeOCl₂

selenium oxychloride

seocl2

511

NF₃^-

Nitrogen trifluoride anion

nf3-

512

NF₃⁺

Nitrogen trifluoride cation

nf3+

513

SbF₃

Antimony Trifluoride

sbf3

514

SbCl₃

Antimony Trichloride

sbcl3

515

AsBr₃

Arsenic tribromide

asbr3

516

NI₃

Nitrogen triiodide

ni3

517

PI₃

Phosphorus triiodide

pi3

518

ClSSCl

Disulfur dichloride

s2cl2

519

BrF₃

Bromine trifluoride

brf3

520

IF₃

iodone trifluoride

if3

521

CHF₂Cl

difluorochloromethane

chf2cl

522

CHF₂I

difluoroiodomethane

chf2i

523

CHFClI

fluorochloroiodomethane

chfcli

524

CHCl₂I

dichloroiodomethane

chcl2i

525

CHClBr₂

Methane, dibromochloro-

chclbr2

526

CHI₃

Iodoform

chi3

527

C₂H₂F₂

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

c2h2f2e

528

C₂H₂F₂

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

c2h2f2z

529

CHClCHCl

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

chclchcle

530

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

531

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

532

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

533

CH₂CFCH₃

2-fluoropropene

2fpro

534

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

535

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

536

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

537

C₅H₅^-

cylopentadienyl anion

c5h5-

538

C₅H₆

1,3-Cyclopentadiene

c542927

539

C₅H₆

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

c78808

540

C₅H₆

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

c2004695

541

C₅H₆

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

c1574409

542

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

543

C₅H₆

Cyclopropylacetylene

c6746947

544

C₅H₇

1,3-pentadienyl radical

pdyl

545

C₅H₇

cyclopentenyl radical

cpyl

546

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

547

C₅H₈

1,2-Pentadiene

c591957

548

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

549

C₅H₈

1,3-Pentadiene, (E)-

c2004708

550

C₅H₈

1,4-Pentadiene

c591935

551

C₅H₈

2,3-Pentadiene

c591968

552

C₅H₈

Cyclobutane, methylene-

c1120565

553

C₅H₈

Cyclopentene

c142290

554

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

555

C₅H₁₀

1-Butene, 2-methyl-

c563462

556

C₅H₁₀

2-Butene, 2-methyl-

c513359

557

C₅H₁₀

2-Pentene, (E)-

c646048

558

C₅H₁₀

2-Pentene, (Z)-

c627203

559

C₅H₁₀

Cyclopentane

c287923

560

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

561

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

562

C₅H₁₂

Butane, 2-methyl-

buta2

563

C₅H₁₂

Pentane

pentane

564

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

565

Si(CH₃)₄

tetramethylsilane

tms

566

N₂O₃

Dinitrogen trioxide

n2o3

567

C₃H₂N₂

Malononitrile

c3h2n2

568

C₂H₃N₃

1H-1,2,4-Triazole

c288880

569

C₃H₄N₂

1H-Pyrazole

1hpyraz

570

C₄H₅N

(E)-2-Butenenitrile

c627269

571

C₄H₅N

(Z)-2-Butenenitrile

c1190767

572

C₄H₅N

2H-pyrrole

pyrrole2

573

C₄H₅N

3H-pyrrole

pyrrole3

574

C₄H₅N

Cyclopropanecarbonitrile

c5500210

575

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

576

C₃H₆N₂

3-Aminopropionitrile

c151188

577

C₅H₈

Bicyclo[2.1.0]pentane

c185944

578

C₅H₈

Spiropentane

c157404

579

C₄H₉N

Cyclobutylamine

cbam

580

C₄H₉N

Pyrrolidine

pyrrolidine

581

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

582

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

583

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

584

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

585

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

586

C₃O₂⁺

Carbon suboxide cation

c3o2+

587

CaCO₃

Calcium Carbonate

caco3

588

PO₄^---

phosphate

po4---

589

SO₄^--

sulfate

so4--

590

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

591

H₂SO₄

Sulfuric acid

h2so4

592

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

593

CH₃NO₃

Methyl nitrate

ch3no3

594

C₄H₄O⁺

Furan cation

furan+

595

C₄H₄S

Thiophene

furans

596

C₃H₄O₂

β–Propiolactone

beta

597

C₃H₄O₂

2-Propenoic acid

propenoic2

598

C₃H₄O₂

propanedial

599

C₃H₄O₂

propenalol

600

C₂H₄O₃

trioxolane124

triox

601

HOCH₂COOH

Hydroxyacetic acid

hac

602

CH₂CHCONH₂

Acrylamide

c79061

603

CH₅N₃S

Hydrazinecarbothioamide

c79196

604

H₂NCH₂COOH

Glycine

glycine

605

C₄H₆O

cis-2-butenal

butenal2c

606

C₄H₆O

Cyclobutanone

cbutone

607

C₄H₆O

Furan, 2,3-dihydro-

furan23h

608

C₄H₆O

Furan, 2,5-dihydro-

furan25h

609

CHOCHCHCH₃

2-Butenal

butenal2

610

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

611

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

612

C₂H₆N₂O

Urea, methyl-

c598505

613

C₃H₆O₂

1,3-Dioxolane

dioxolane

614

CH₃COOCH₃

methyl acetate

aame

615

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

616

C₃H₇NO

dimethylformamide

dmf

617

C₃H₇NO

Propanamide

propanam

618

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

619

C₄H₈O

Cyclobutanol

c2919235

620

C₄H₈O

Furan, tetrahydro-

thf

621

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

622

CH₃COCH₂CH₃

2-Butanone

buta2one

623

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

624

CHOCH₂CH₂CH₃

Butanal

butanal

625

C₃H₈O₂

1,3-Propanediol

c504632

626

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

627

C₃H₈O₂

Methane, dimethoxy-

c109875

628

C₃H₈O₂

Propylene glycol

c57556

629

C₃H₈S₂

1,3-Propanedithiol

c109808

630

C₄H₁₀O

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

butanol2

631

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

632

C₄H₁₀O

Propane, 2-methoxy-

c598538

633

C₄H₁₀O⁺

1-Butanol cation

butanol1+

634

C₂H₅SC₂H₅

Diethyl sulfide

etset

635

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

636

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

637

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

638

FNO₃

Fluorine nitrate

fno3

639

TiCl₄

Titanium tetrachloride

ticl4

640

ClO₄^-

perchlorate anion

clo4-

641

BF₄^-

tetrafluoroboron anion

bf4-

642

ClFO₃

Perchloryl fluoride

clfo3

643

SO₂Cl₂

Sulfuryl chloride

so2cl2

644

F₃NO

Nitrogen trifluoride oxide

f3no

645

F₃PO

Phosphoryl fluoride

pf3o

646

Cl₃PO

Phosphoryl chloride

pcl3o

647

CF₄

Carbon tetrafluoride

cf4

648

SiF₄

Silicon tetrafluoride

sif4

649

CFCl₃

Trichloromonofluoromethane

cfcl3

650

CCl₄⁺

Carbon tetrachloride cation

ccl4+

651

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

652

SiCl₄

Silane, tetrachloro-

sicl4

653

CF₃I

trifluoroiodomethane

cf3i

654

CCl₃I

trichloroiodomethane

ccl3i

655

CFClBrI

fluorochlorobromoiodomethane

cfclbri

656

CF₂I₂

difluorodiiodomethane

cf2i2

657

CCl₂I₂

dichlorodiiodomethane

ccl2i2

658

CBr₃I

tribromoiododmethane

cbr3i

659

CI₄

tetraiodomethane

ci4

660

SiI₄

silicon tetraiodide

sii4

661

C₂HF₃

Trifluoroethylene

c2hf3

662

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

663

CHClCCl₂

Trichloroethylene

chclccl2

664

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

665

HSO₃F

Fluorosulfonic acid

hso3f

666

CHClCCHCl

1,3-dichloroallene

chclcchcl

667

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

668

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

669

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

670

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

671

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

672

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

673

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

674

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

675

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

676

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

677

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

678

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

679

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

680

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

681

CH₃CClCHCH₃

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

bute2cl2e

682

CH₃CClCHCH₃

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

bute2cl2z

683

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

684

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

685

C₄H₉F

1-fluorobutane

butaf1

686

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

687

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

688

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

689

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

690

XeF₄

Xenon tetrafluoride

xef4

691

C₆H₄

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

c6h4e

692

C₆H₄

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

c6h4z

693

C₆H₄

Benzyne

benzyne

694

C₆H₅

phenyl

695

C₆H₆

2,4-Hexadiyne

hexadiyne

696

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

697

C₆H₆⁺

Benzene cation

c6h6+

698

C₆H₈

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

c821078

699

C₆H₈

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

hexatri135

700

C₆H₈

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

hetr234c

701

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

702

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

703

C₆H₈

3-Methylenecyclopentene

c930267

704

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

705

C₆H₈

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

c30830207

706

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

707

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

708

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

709

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

710

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

711

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

712

C₆H₁₀

1-Hexyne

hexyne1

713

C₆H₁₀

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

hexdi24ee

714

C₆H₁₀

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

hexdi24ez

715

C₆H₁₀

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

hexdi24zz

716

C₆H₁₀

2-Hexyne

c764352

717

C₆H₁₀

cyclohexene

718

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

719

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

720

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

721

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

722

C₆H₁₂

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

dmcb12t

723

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

724

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

725

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

726

C₆H₁₂

3-methylenepentane

c760214

727

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

728

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

729

C₆H₁₂

Cyclohexane

cyclohexane

730

C₆H₁₂

Cyclopentane, methyl-

c96377

731

C₆H₁₂

Ethylcyclobutane

c4806615

732

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

733

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

734

C₆H₁₄

Hexane

hexane

735

C₆H₁₄

Pentane, 2-methyl-

penta2

736

C₆H₁₄

Pentane, 3-methyl-

penta3

737

C₄N₂

2-Butynedinitrile

c4n2

738

C₂H₂N₄

sym-tetrazine

ttz

739

C₃H₃N₃

1,3,5-Triazine

triazine135

740

CH₃N₅

5-Aminotetrazole

c4418615

741

C₄H₄N₂

1,3-Diazine

diazine13

742

C₄H₄N₂

Pyrazine

pyrazine

743

C₄H₄N₂

Pyridazine

pyridazine

744

C₄H₄N₂

Succinonitrile

c110612

745

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

746

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

747

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

748

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

749

C₅H₅N

E-2,4-pentadienenitrile

bdcn

750

C₅H₅N

Pyridine

pyridine

751

B₃N₃H₆

borazine

752

C₆H₆

Fulvene

fulvene

753

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

754

C₅H₇N

(E)-2-Pentenenitrile

c26294984

755

C₅H₇N

(E)-3-Pentenenitrile

c16529661

756

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

757

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

758

C₅H₇N

Cyclobutanecarbonitrile

c4426113

759

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

760

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

761

C₅H₉N

Pentanenitrile

c110598

762

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

763

C₅H₁₁N

Cyclopentanamine

cypentam

764

C₅H₁₁N

Piperidine

piper

765

C₄H₁₂N₂

1,2-Butanediamine

c4426486

766

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

767

Li₂CO₃

Lithium Carbonate

li2co3

768

C₂O₄^--

oxalate anion

c2o4

769

N₂O₄

Dinitrogen tetroxide

n2o4

770

C₂H₃NO₃

Oxamic acid

oxamic

771

C₄H₄O₂

2(5H)-Furanone

furanone

772

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

773

C₂H₄N₂O₂

Oxalamide

oxalamide

774

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

775

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

776

C₄H₅NO

3-Methylisoxazole

isox3m

777

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

778

C₄H₅NS

4-Methylthiazole

c693958

779

C₅H₆S

Thiophene, 2-methyl-

c554143

780

C₅H₆S

Thiophene, 3-methyl-

c616444

781

C₄H₆O₂

2,3-Butanedione

c431038

782

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

783

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

784

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

785

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

786

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

787

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

788

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

789

C₄H₆OS

Vinyl sulfoxide

c1115157

790

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

791

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

792

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

793

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

794

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

795

C₄H₇NO

2-Pyrrolidinone

c616455

796

C₄H₇NO

Methacrylamide

c79390

797

C₄H₇NO

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

c1120645

798

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

799

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

800

CH₃CH(NH₂)COOH

Alanine

alanine

801

CH₃NHCH₂COOH

Sarcosine

sarcosine

802

NH₂CH₂CH₂COOH

β–alanine

betaalanine

803

NH₂COOC₂H₅

Urethane

urethane

804

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

805

C₅H₈O

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

c1487156

806

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

807

NH₂CONHC₂H₅

Urea, ethyl-

c625525

808

C₄H₈O₂

1,3-Dioxane

dioxan13

809

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

810

C₄H₈O₂

1,4-Dioxane

dioxan14

811

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

812

C₄H₈OS

s-Ethyl thioacetate

c625605

813

C₃H₈O₃

1,2,3-Propanetriol

glycerin

814

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

815

C₄H₉NO

Butanamide

c541355

816

C₄H₉NO

Propanamide, 2-methyl-

c563837

817

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

818

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

819

C₅H₁₀O

2-Pentanone

mpk

820

C₅H₁₀O

Cyclopentanol

c96413

821

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

822

C₅H₁₀O

Pentanal

pal

823

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

824

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

825

C₅H₁₀S

Cyclopentanethiol

c1679078

826

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

827

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

828

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

829

C₄H₁₀O₂

1,3-Butanediol

budiol13

830

C₄H₁₀O₂

1,4-Butanediol

budiol14

831

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

832

C₄H₁₀OS

Diethyl sulfoxide

c70291

833

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

834

C₄H₁₁NO

Diethylhydroxylamine

c3710847

835

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

836

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

837

C₅H₁₂O

1-Pentanol

pentanol1

838

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

839

C₅H₁₂O

2-Pentanol

peol2

840

C₅H₁₂O

3-Pentanol

pentan3ol

841

C₅H₁₂O

Butane, 1-methoxy-

meobu

842

C₅H₁₂O

Propane, 1-ethoxy-

proet

843

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

844

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

845

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

846

C₅H₁₂S

1-Pentanethiol

c110667

847

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

848

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

849

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

850

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

851

C₅H₁₂S

Ethyl propyl sulfide

c4110503

852

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

853

C₅H₁₂S

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

c6163640

854

CF₃CN

Acetonitrile, trifluoro-

cf3cn

855

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

856

B₂F₄

Diboron tetrafluoride

b2f4

857

C₂F₄

Tetrafluoroethylene

c2f4

858

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

859

C₂FCl₃

fluorotrichloroethene

c2fcl3

860

C₂Cl₄

Tetrachloroethylene

c2cl4

861

AsF₅

Arsenic pentafluoride

asf5

862

PCl₅

Phosphorus pentachloride

pcl5

863

SbCl₅

Antimony pentachloride

sbcl5

864

BrF₅

bromine pentafluoride

brf5

865

ClF₅

chlorinepentafluoride

clf5

866

IF₅

pentafluoroiodine

if5

867

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

868

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

869

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

870

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

871

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

872

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

873

C₄H₈Cl₂

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

c2211678

874

C₄H₈Cl₂

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

c4028562

875

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

876

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

877

C₆H₅CH₂

benzyl radical

benzyl

878

C₆H₅CH₃

toluene

879

C₇H₈

cycloheptatriene

cht

880

C₇H₈

Norbornadiene

norbor

881

C₇H₈

Quadricyclane

qucy

882

C₇H₁₆

2-methylhexane

2mhex

883

C₇H₁₆

3-methylhexane

hex3m

884

C₇H₁₆

heptane

885

C₆H₇N

2-Methylpyridine

886

C₆H₅NH₂

aniline

887

C₆H₁₃N

2-Methylpiperidine

pip2m

888

C₆H₁₃N

cyclohexanamine

cham

889

N₂O₅

Dinitrogen pentoxide

n2o5

890

C₄H₂O₃

Maleic Anhydride

malan

891

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

892

C₆H₅O

phenoxy radical

phenoxy

893

C₅H₅NO

2(1H)-Pyridinone

c72762006

894

C₅H₅NO

2(3H)-Pyridinone

c9000048

895

C₅H₅NO

2(5H)-Pyridinone

c9000037

896

C₅H₅NO

2-Pyridinol

c109104

897

C₅H₅NO

3(2H)-Pyridinone

c9000004

898

C₅H₅NO

3(4H)-Pyridinone

c9000026

899

C₅H₅NO

3(6H)-Pyridinone

c9000015

900

C₅H₅NO

3-Pyridinol

c109002

901

C₅H₅NO

4(1H)-Pryidinone

c9000060

902

C₅H₅NO

4(3H)-Pryidinone

c9000059

903

C₅H₅NO

4-Pyridinol

c626642

904

C₆H₅OH

phenol

905

C₆H₆O

2,4-Cyclohexadienone

c24599573

906

C₆H₅SH

Benzenethiol

phsh

907

C₄H₈O₂S

Sulfolane

sulfolane

908

CH(C₂H₃)₃

trivinyl methane

tvm

909

C₆H₁₀O

cyclohexanone

chexo

910

C₆H₁₂O

hexanal

c6h12o

911

CF₃COCl

trifluoroacetyl chloride

cf3cocl

912

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

913

CF₃CHCl₂

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

cf3chcl2

914

CHCl₂CClF₂

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

chcl2cclf2

915

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

916

C₆H₅F

Fluorobenzene

bzf

917

C₆H₅Cl

chlorobenzene

bzcl

918

C₆H₅Br

bromobenzene

bzbr

919

C₆H₅CCH

phenylacetylene

phac

920

C₆H₅CHCH₂

Styrene

styrene

921

C₈H₈

cyclooctatetraene

cot

922

C₆H₅CH₂CH₃

Ethylbenzene

etbz

923

CH₃C₆H₄CH₃

meta-xylene

mxylene

924

CH₃C₆H₄CH₃

paraxylene

pxylene

925

C₈H₁₈

Octane

c8h18

926

C₆H₅CN

phenyl cyanide

phcn

927

C₄O₄^--

squarate dianion

c4o4--

928

S₈

Octasulfur

929

C₆H₄O₂

parabenzoquinone

pbq

930

C₄H₄N₂O₂

Uracil

uracil

931

C₆H₅OCH₃

Anisole

anisole

932

C₆H₁₂O₂

Methyl pivalate

c598981

933

C₆H₁₂O₂

Hexanoic acid

hexa

934

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

935

CF₂ClCFCl₂

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

cf2clcfcl2

936

CF₃CCl₃

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

cf3ccl3

937

C₂F₆

hexafluoroethane

c2f6

938

IF₇

Iodine heptafluoride

if7

939

C₆H₄F₂

metadifluorobenzene

mdfb

940

C₆H₄F₂

orthodifluorobenzene

odfb

941

C₈H₇N

Indole

indole

942

C₆H₅NO₂

Nitrobenzene

c6h5no2

943

C₆H₅COOH

benzoic acid

benzo

944

C₁₀H₁₆

adamantane

945

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

946

C₃F₈

perfluoropropane

c3f8

947

Fe(CO)₅

Iron pentacarbonyl

ipc

948

Fe(C₅H₅)₂

ferrocene

fecp2

949

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

950

C₁₂H₈

Acenaphthylene

acenaph

951

C₁₂H₁₀

biphenyl

952

C₆F₆

hexafluorobenzene

c6f6

953

C₁₄H₁₀

Anthracene

anth

954

C₁₄H₁₀

Phenanthrene

phenanthrene

955

C₁₈H₁₂

Tetracene

tetracene

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