CCCBDB List of Species with completed calculations

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List of which calculations are completed at M06-2X /6-31G(2df,p)

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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	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	CH	Methylidyne	²Π_1/2	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	GeH	germylidene	²Π	C_∞v
85	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
88	CH₂	Methylene	¹A₁	C_2v
89	CH₂^-	methylene anion	²B₁	C_2v
90	CH₂⁺	methylene cation	²A₁	C_2v
91	CH₂⁺	methylene cation	²Π	D_∞h
92	SiH₂	silicon dihydride	¹A₁	C_2v
93	SiH₂	silicon dihydride	³B₁	C_2v
94	GeH₂	germylene	¹A₁	C_2v
95	GeH₂^-	germylene anion	²B₁	C_2v
96	CH₃	Methyl radical	²A₁	D_3h
97	CH₃^-	methyl anion	¹A₁	C_3v
98	CH₃⁺	methyl cation	¹A₁^'	D_3h
99	SiH₃	Silyl radical	²A₁	C_3v
100	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
101	GeH₃	Germyl radical	²A₁	C_3v
102	GeH₃⁺	germyl cation	¹A₁^'	D_3h
103	CD₄	methane-d4	¹A₁	T_d
104	CH₂D₂	methane-d2	¹A₁	C_2v
105	CH₃D	methane-d	¹A₁	C_3v
106	CH₄	Methane	¹A₁	T_d
107	CH₄^-	Methane anion	²A₁	T_d
108	CH₄^-	Methane anion	²A₁	C_3v
109	CHD₃	methane-d3	¹A₁	C_3v
110	SiH₂D₂	silane-d2
111	SiH₄	Silane	¹A₁	T_d
112	GeH₄	Germane	¹A₁	T_d
113	SiH₅⁺	Silane, protonated
114	N	Nitrogen atom	⁴S	K_h
115	N	Nitrogen atom	²D	K_h
116	N⁺	Nitrogen atom cation	³P	K_h
117	P	Phosphorus atom	⁴S	K_h
118	V	Vanadium atom	⁴F	K_h
119	V⁺	Vanadium atom cation	⁵D	K_h
120	As	Arsenic atomic	⁴S	K_h
121	As^-	Arsenic anion	³P	K_h
122	As⁺	Arsenic cation	³P	K_h
123	PH	phosphorus monohydride	³Σ^-	C_∞v
124	AsH	Arsenic monohydride	³Σ	C_∞v
125	AsH	Arsenic monohydride	¹Σ	C_∞v
126	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
127	NH₂	Amino radical	²B₁	C_2v
128	NH₂⁺	Amino cation	³B₁	C_2v
129	NH₂⁺	Amino cation	¹A₁	C_2v
130	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
131	NH₃	Ammonia	¹A₁	C_3v
132	NH₃^-	Ammonia anion	²A₁	C_3v
133	NH₃⁺	ammonia cation	²A₂^"	D_3h
134	PH₃	Phosphine	¹A₁	C_3v
135	PH₃⁺	Phosphine cation	²A₁	C_3v
136	AsH₃	Arsine	¹A₁	C_3v
137	AsH₃⁺	Arsine cation	²A₁	C_3v
138	AsH₄⁺	Arsonium
139	NH₄	Ammonium radical
140	NH₄⁺	ammonium cation	¹A₁	T_d
141	PH₄	Phosphoranyl radical
142	PH₄⁺	phosphonium cation
143	O	Oxygen atom	³S	K_h
144	O⁺	Oxygen atom cation	⁴S	K_h
145	S	Sulfur atom	³P	K_h
146	S	Sulfur atom
147	S^-	Sulfur atom anion	²P	K_h
148	S⁺	Sulfur atom cation	⁴S	K_h
149	Se	Selenium atom	³P	K_h
150	Se^-	Selenium atom anion	²P	K_h
151	Se⁺	Selenium atom cation	⁴S	K_h
152	OH	Hydroxyl radical	²Π	C_∞v
153	OH^-	hydroxide anion	¹Σ	C_∞v
154	OH⁺	hydoxyl cation	³Σ	C_∞v
155	DS	Mercapto-d	²Π	C_∞v
156	HS	Mercapto radical	²Π	C_∞v
157	HS^-	mercapto anion	¹Σ	C_∞v
158	HS⁺	sulfur monohydride cation	³Σ	C_∞v
159	CrH	Chromium hydride	⁶Σ	C_∞v
160	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
161	HSe	Selenium monohydride	²Π	C_∞v
162	HSe^-	selenium monohydride anion	¹Σ	C_∞v
163	HSe⁺	selenium monohydride cation	³Σ	C_∞v
164	D₂O	Deuterium oxide	¹A₁	C_2v
165	H₂O	Water	¹A₁	C_2v
166	H₂O^-	water anion	²A₁	C_2v
167	H₂O^-	water anion	²A^'	C_s
168	H₂O⁺	water cation	²B₁	C_2v
169	HDO	Water-d1	¹A₁	C_2v
170	H₂S	Hydrogen sulfide	¹A₁	C_2v
171	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
172	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
173	H₂Se	Hydrogen selenide	¹A₁	C_2v
174	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
175	H₃O⁺	hydronium cation	¹A₁	C_3v
176	H₃S⁺	Sulfonium cation	¹A₁	C_3v
177	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
178	F	Fluorine atom	²P	K_h
179	F^-	Fluorine atom anion	¹S	K_h
180	F⁺	Fluorine atom cation	³S	K_h
181	F⁺	Fluorine atom cation	¹D	K_h
182	Cl	Chlorine atom	²P	K_h
183	Cl^-	Chlorine atom anion	¹S	K_h
184	Cl⁺	Chlorine atom cation	³P	K_h
185	Cl⁺	Chlorine atom cation	¹D	K_h
186	Br	Bromine atom	²P	K_h
187	Br^-	Bromine atom anion	¹S	K_h
188	Br⁺	Bromine atom cation	³P	K_h
189	HF	Hydrogen fluoride	¹Σ	C_∞v
190	HF^-	hydrogen fluoride anion	²Σ	C_∞v
191	HF⁺	hydrogen fluoride cation	²Π	C_∞v
192	HCl	Hydrogen chloride	¹Σ	C_∞v
193	HCl^-	hydrogen chloride anion	²Σ	C_∞v
194	HCl⁺	hydrogen chloride cation	²Π	C_∞v
195	HBr	hydrogen bromide	¹Σ	C_∞v
196	HBr^-	hydrogen bromide anion	²Σ	C_∞v
197	HBr⁺	hydrogen bromide cation	²Π	C_∞v
198	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
199	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
200	Ne	Neon atom	¹S	K_h
201	Ne	Neon atom
202	Ne⁺	Neon atom cation	²P	K_h
203	Ar	Argon atom	¹S	K_h
204	Kr	Krypton atom	¹S	K_h
205	Kr⁺	Krypton cation	²P	K_h
206	HeLi⁺	Helium Lithium cation
207	NeH	neon hydrogen	²Σ	C_∞v
208	ArH⁺	Argon hydride cation	¹Σ	C_∞v
209	KrH⁺	Protonated Krypton	¹Σ	C_∞v
210	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
211	Li₂	Lithium diatomic	¹Σ_g	D_∞v
212	NaLi	lithium sodium	¹Σ	C_∞v
213	LiK	Lithium Potassium	¹Σ	C_∞v
214	Na₂	Sodium diatomic	¹Σ_g	D_∞h
215	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
216	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
217	NaK	Sodium Potassium	¹Σ	C_∞v
218	NaK⁺	Sodium Potassium diatomic cation		1
219	K₂	Potassium diatomic	¹Σ_g	D_∞h
220	LiBe	Lithium Beryllium	²Σ	C_∞v
221	LiMg	Lithium magnesium	²Σ	C_∞v
222	NaBe	Sodium Beryllium	²Σ	C_∞v
223	NaMg	Sodium Magnesium	²Σ	C_∞v
224	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
225	Be₂	Beryllium diatomic	³Π_g	D_∞h
226	BeMg	Beryllium Magnesium	¹Σ	C_∞v
227	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
228	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
229	LiB	Lithium boride	³Π	C_∞v
230	LiAl	Lithium Aluminum
231	NaAl	Sodium aluminum	¹Σ	C_∞v
232	BeB	Beryllium monoboride	²Π	C_∞v
233	B₂	Boron diatomic	³Σ_g	D_∞h
234	B₂	Boron diatomic	¹Σ_g	D_∞h
235	B₂	Boron diatomic	⁵Σ_u	D_∞h
236	B₂⁺	Boron diatomic cation	²Π	D_∞h
237	BAl	Boron Aluminum	³Σ	C_∞v
238	BGa	Boron Gallium	³Σ	C_∞v
239	AlGa	Aluminum Gallium	³Σ	C_∞v
240	AlGa	Aluminum Gallium	¹Σ	C_∞v
241	Ga₂	Gallium diatomic	³P_iu
242	HBBH	Diborane(2)	³Σ_G	D_∞h
243	LiBH₄	Lithium borohydride	¹A₁	C_3v
244	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
245	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
246	B₂H₆	Diborane	¹A_g	D_2h
247	B₂H₆⁺	Diborane cation
248	Al₂H₆	dialane	¹A_G	D_2h
249	Ga₂H₆	digallane	¹A_G	D_2h
250	LiC	Lithium Carbide	⁴Σ	C_∞v
251	BeC	Beryllium Carbide	³Σ^-	C_∞v
252	BeC	Beryllium Carbide
253	CaC	Calcium monocarbide
254	BC	boron monocarbide	⁴Σ^-	C_∞v
255	AlC	Aluminum carbide	⁴Σ	C_∞v
256	BSi	Boron silicide	⁴Σ	C_∞v
257	BSi	Boron silicide	²Σ	C_∞v
258	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
259	C₂	Carbon diatomic	³Σ_g^-
260	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
261	SiC	silicon monocarbide	³Σ	C_∞v
262	SiC	silicon monocarbide	¹Σ	C_∞v
263	GeC	Germanium monocarbide	¹Σ	C_∞v
264	GeC	Germanium monocarbide
265	SiGe	Silicon Germanium
266	Ge₂	Germanium diatomic	³Σ_g	D_∞h
267	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
268	C₂H	Ethynyl radical	²Σ	C_∞v
269	C₂H^-	Ethynyl anion	¹Σ	C_∞v
270	C₂H₂	Acetylene	¹Σ_g	D_∞h
271	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
272	C₂H₂⁺	acetylene cation
273	CCH₂	vinylidene	³B₂	C_2v
274	H₂CC^-	vinylidene anion
275	HCCH^-	acetylene anion
276	HCCH^-	acetylene anion
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	Si₂H₂	disilyne
280	Si₂H₂	disilyne
281	CH₃Li	methyl lithium	¹A₁	C_3v
282	CH₂BH	methyleneborane	¹A₁	C_2v
283	C₂H₃	vinyl	²A^'	C_s
284	C₂H₃^-	vinyl anion	¹A^'	C_s
285	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
286	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
287	C₂H₄	Ethylene	¹A_g	D_2h
288	C₂H₄^-	Ethylene anion	²A_g	C_2h
289	C₂H₄⁺	Ethylene cation	²B₃	D₂
290	Si₂H₄	Disilene
291	Si₂H₄	Disilene
292	Si₂H₄	Disilene
293	CH₃BH₂	methylborane	¹A^'	C_s
294	C₂H₅	Ethyl radical	²A^'	C_s
295	C₂H₅^-	Ethyl anion	¹A^'	C_s
296	C₂H₆	Ethane	¹A_1g	D_3d
297	C₂H₆	Ethane	¹A₁^'	D_3h
298	C₂H₆⁺	ethane cation	²B_g	C_2h
299	C₂H₆⁺	ethane cation	²A_g	C_i
300	Si₂H₆	disilane	¹E_u	D_3d
301	GeH₃CH₃	methyl germane	¹A₁	C_3v
302	C₂H₇⁺	Ethane, protonated	¹A	C₂
303	LiN	Lithium Nitride	³Σ	C_∞v
304	LiP	Lithium monophosphide
305	LiP	Lithium monophosphide
306	BeN	Beryllium mononitride	⁴Σ	C_∞v
307	BeN	Beryllium mononitride	²Π	C_∞v
308	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
309	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
310	MgN	Magnesium Nitride
311	MgN	Magnesium Nitride
312	BP	Boron monophosphide	³Π	C_∞v
313	BP	Boron monophosphide	¹Σ	C_∞v
314	AlP	Aluminum monophosphide	³Σ	C_∞v
315	AlP	Aluminum monophosphide	³Π	C_∞v
316	AlP	Aluminum monophosphide	¹Σ	C_∞v
317	GaN	Gallium mononitride	³Π	C_∞v
318	GaN	Gallium mononitride	¹Σ	C_∞v
319	GaP	Gallium monophosphide	³Σ	C_∞v
320	GaP	Gallium monophosphide	¹Σ	C_∞v
321	GaAs	Gallium arsenide	³Π
322	GaAs	Gallium arsenide	¹Σ
323	BN	boron nitride	³Π	C_∞v
324	BN	boron nitride	¹Σ	C_∞v
325	CN	Cyano radical	²Σ	C_∞v
326	CN^-	cyanide anion	¹Σ	C_∞v
327	SiP	Silicon monophosphide	²Π	C_∞v
328	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
329	N₂	Nitrogen diatomic
330	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
331	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
332	PN	Phosphorus mononitride	¹Σ	C_∞v
333	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
334	AsN	Arsenic mononitride	¹Σ	C_∞v
335	AsP	Arsenic monophosphide	¹Σ	C_∞v
336	HNC	hydrogen isocyanide	¹Σ	C_∞v
337	HCN	Hydrogen cyanide	¹Σ	C_∞v
338	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
339	HNC⁺	hydrogen isocyanide cation
340	HCP	Phosphaethyne	¹Σ	C_∞v
341	HCP⁺	Phosphaethyne cation
342	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
343	LiNH₂	lithium amide
344	HBNH	Boranimine	¹Σ	C_∞v
345	CNH₂	Aminomethylidyne radical	²B₂	C_2v
346	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
347	HCNH	methyleneazane	²A^'	CS cis
348	HCNH	methyleneazane	²A^'	CS trans
349	H₂NN	Isodiazene
350	N₂H₂	(E)-diazene	¹A_g	C_2h
351	N₂H₂	(Z)-Diazene	¹A₁	C_2v
352	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
353	CH₂NH	Methanimine	¹A^'	C_s
354	CH₂NH⁺	Methanimine cation
355	CHNH₂	aminomethylene
356	CHNH₂⁺	Aminocarbene cation
357	CH₂PH	Phosphaethene	¹A^'	C_s
358	BH₂NH₂	Boranamine
359	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
360	N₂H₄	Hydrazine	¹A	C₂
361	N₂H₄⁺	hydrazine cation	²A_G	C_2h
362	CH₃NH₂	methyl amine	¹A^'	C_s
363	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
364	CH₃PH₂	Methyl phosphine	¹A^'	C_s
365	SiH₃NH₂	Silane, amino
366	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
367	BH₃PH₃	borane phosphine
368	BH₃NH₃	borane ammonia	¹A₁	C_3v
369	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
370	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
371	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
372	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
373	N₂H₇⁺	ammonia ammonium dimer
374	LiO	lithium oxide	²Σ	C_∞v
375	LiS	Lithium monosulfide	²Π	C_∞v
376	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
377	NaO	sodium monoxide	²Σ	C_∞v
378	KO	Potassium monoxide	²Σ	C_∞v
379	KO⁺	Potassium monoxide cation	³Σ	C_∞v
380	NaS	Sodium sulfide	²Π	C_∞v
381	LiSe	Lithium monoselenide
382	BeO	beryllium oxide	¹Σ	C_∞v
383	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
384	CaO	Calcium monoxide	¹Σ	C_∞v
385	CaS	Calcium sulfide	¹Σ	C_∞v
386	BO	boron monoxide	²Σ	C_∞v
387	ScO	Scandium monoxide	²Σ	C_∞v
388	GaO	Gallium monoxide	²Σ	C_∞v
389	GaS	Gallium monosulfide
390	CO	Carbon monoxide	¹Σ	C_∞v
391	CO	Carbon monoxide	³Π	C_∞v
392	CO^-	carbon monoxide anion	²Π	C_∞v
393	CO⁺	carbon monoxide cation	²Σ	C_∞v
394	CS	carbon monosulfide	¹Σ	C_∞v
395	SiO	Silicon monoxide	¹Σ	C_∞v
396	SiS	silicon monosulfide	¹Σ	C_∞v
397	TiO	Titanium monoxide	³Δ	C_∞v
398	CSe	Carbon monoselenide	¹Σ	C_∞v
399	GeO	Germanium monoxide	¹Σ	C_∞v
400	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
401	GeS	Germanium monosulfide	¹Σ	C_∞v
402	SiSe	Silicon Monoselenide
403	SiSe⁺	Silicon Monoselenide cation
404	GeSe	Germanium monoselenide
405	NO	Nitric oxide	²Π	C_∞v
406	NO^-	nitric oxide anion	³Σ	C_∞v
407	NO⁺	nitric oxide cation	¹Σ	C_∞v
408	NS	Mononitrogen monosulfide	²Π	C_∞v
409	NS^-	nitrogen sulfide anion	³Σ	C_∞v
410	PO	Phosphorus monoxide	²Π	C_∞v
411	PS	phosphorus sulfide	²Σ	C_∞v
412	VO	Vanadium monoxide	⁴Σ^-
413	NSe	Nitrogen monoselenide	²Π	C_∞v
414	AsS	Arsenic monosulfide	²Π	C_∞v
415	PSe	Phosphorus monoselenide	²Π	C_∞v
416	AsSe	Arsenic monoselenide	²Π	C_∞v
417	O₂	Oxygen diatomic	³Σ_g	D_∞h
418	O₂	Oxygen diatomic	¹Δ_g	D_∞h
419	O₂^-	oxygen diatomic anion	²Π	D_∞h
420	O₂^--	dioxygen dianion
421	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
422	SO	Sulfur monoxide	³Σ	C_∞v
423	SO	Sulfur monoxide	¹Σ	C_∞v
424	SO⁺	sulfur monoxide cation	²Π	C_∞v
425	S₂	Sulfur diatomic	³Σ_g	D_∞h
426	SeO	Selenium monoxide	³Σ	C_∞v
427	Se₂	Selenium diatomic	³Σ_g	D_∞h
428	LiOH	lithium hydroxide	¹Σ	C_∞v
429	KOH	Potassium hydroxide	¹Σ	C_∞v
430	BeOH	beryllium monohydroxide	²A^'	C_s
431	BeOH	beryllium monohydroxide	²Σ	C_∞v
432	HBO	Boron hydride oxide	¹Σ	C_∞v
433	HBS	hydrogen boron sulfide	¹Σ	C_∞v
434	COH	Hydroxymethylidyne
435	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
436	HCO	Formyl radical	²A^'	C_s
437	HCO^-	formyl anion	¹A^'	C_s
438	HCO⁺	Formyl cation	¹Σ	C_∞v
439	HNO	Nitrosyl hydride	¹A^'	C_s
440	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
441	NOH	Hydroxyimidogen	³A^"	C_s
442	NOH⁺	O-protonated nitric oxide	²A^'	C_s
443	HNS^-	Sulfur imide anion	²A	C_s
444	HO₂	Hydroperoxy radical	²A^"	C_s
445	HO₂⁺	Hydroperoxy cation	³A^"	C_s
446	HSO⁺	Sulfur Monoxide, S-protonated
447	SOH	Sulfur Hydroxide
448	SOH⁺	Sulfur Monoxide, protonated
449	HS₂	Thiosulfeno radical	²A^"	C_s
450	H₂CO	Formaldehyde	¹A₁	C_2v
451	H₂CO^-	formaldehyde anion	²A^'	C_s
452	H₂CO^-	formaldehyde anion
453	H₂CO⁺	formaldehyde cation	²B₂	C_2v
454	HOCH	hydroxycarbene	¹A^'	CS trans
455	HOCH	hydroxycarbene	¹A^'	CS cis
456	H₂CS	Thioformaldehyde	¹A₁	C_2v
457	H₂CS^-	thioformaldehyde anion
458	H₂CS^-	thioformaldehyde anion
459	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
460	H₂CSe	Selenoformaldehyde
461	H₂NO	nitroxide	²B₁	C_2v
462	H₂NO	nitroxide	²A^'	C_s
463	H₂O₂	Hydrogen peroxide	¹A	C₂
464	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
465	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
466	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
467	H₂OO	water oxide
468	HOSH	hydrogen thioperoxide
469	H₂S₂	Disulfane	¹A	C₂
470	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
471	H₂Se₂	hydrogen diselenide
472	CH₂OH	Hydroxymethyl radical	²A	C₁
473	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
474	CH₃O^-	methoxy anion	¹A₁	C_3v
475	CH₃O⁺	Methoxy cation	³A₁	C_3v
476	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
477	NH₂OH	hydroxylamine	¹A^'	C_s
478	NH₂OH⁺	Hydroxylamine cation
479	NH₃O	Ammonia Oxide	¹A₁	C_3v
480	H₂POH	Phosphinous acid	¹A₁^'	CS trans
481	H₂POH	Phosphinous acid	¹A₁^'	CS cis
482	H₃PO	Phosphine oxide	¹A₁	C_3v
483	NH₂SH	Thiohydroxylamine
484	NH₂SH	Thiohydroxylamine
485	NH₃S	sulfidoazane
486	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
487	CH₃OH	Methyl alcohol	¹A^'	C_s
488	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
489	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
490	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
491	CH₃OH⁺	Methyl alcohol cation	²A	C₁
492	CH₃SH	Methanethiol	¹A^'	C_s
493	CH₃SH⁺	Methanethiol cation	²A^"	C_s
494	SiH₃OH	silanol
495	CH₃SeH	Methane selenol	¹A^'	C_s
496	NH₂OH₂⁺	protonated hydroxylamine
497	NH₃OH⁺	N-protonated hydroxylamine
498	H₂OH₂O	water dimer	¹A^'	C_s
499	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
500	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

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

100

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

101

GeH₃

Germyl radical

²A₁

C_3v

102

GeH₃⁺

germyl cation

¹A₁^'

D_3h

103

CD₄

methane-d4

¹A₁

T_d

104

CH₂D₂

methane-d2

¹A₁

C_2v

105

CH₃D

methane-d

¹A₁

C_3v

106

CH₄

Methane

¹A₁

T_d

107

CH₄^-

Methane anion

²A₁

T_d

108

CH₄^-

Methane anion

²A₁

C_3v

109

CHD₃

methane-d3

¹A₁

C_3v

110

SiH₂D₂

silane-d2

111

SiH₄

Silane

¹A₁

T_d

112

GeH₄

Germane

¹A₁

T_d

113

SiH₅⁺

Silane, protonated

114

Nitrogen atom

⁴S

K_h

115

Nitrogen atom

²D

K_h

116

N⁺

Nitrogen atom cation

³P

K_h

117

Phosphorus atom

⁴S

K_h

118

Vanadium atom

⁴F

K_h

119

V⁺

Vanadium atom cation

⁵D

K_h

120

Arsenic atomic

⁴S

K_h

121

As^-

Arsenic anion

³P

K_h

122

As⁺

Arsenic cation

³P

K_h

123

phosphorus monohydride

³Σ^-

C_∞v

124

AsH

Arsenic monohydride

³Σ

C_∞v

125

AsH

Arsenic monohydride

¹Σ

C_∞v

126

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

127

NH₂

Amino radical

²B₁

C_2v

128

NH₂⁺

Amino cation

³B₁

C_2v

129

NH₂⁺

Amino cation

¹A₁

C_2v

130

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

131

NH₃

Ammonia

¹A₁

C_3v

132

NH₃^-

Ammonia anion

²A₁

C_3v

133

NH₃⁺

ammonia cation

²A₂^"

D_3h

134

PH₃

Phosphine

¹A₁

C_3v

135

PH₃⁺

Phosphine cation

²A₁

C_3v

136

AsH₃

Arsine

¹A₁

C_3v

137

AsH₃⁺

Arsine cation

²A₁

C_3v

138

AsH₄⁺

Arsonium

139

NH₄

Ammonium radical

140

NH₄⁺

ammonium cation

¹A₁

T_d

141

PH₄

Phosphoranyl radical

142

PH₄⁺

phosphonium cation

143

Oxygen atom

³S

K_h

144

O⁺

Oxygen atom cation

⁴S

K_h

145

Sulfur atom

³P

K_h

146

Sulfur atom

147

S^-

Sulfur atom anion

²P

K_h

148

S⁺

Sulfur atom cation

⁴S

K_h

149

Selenium atom

³P

K_h

150

Se^-

Selenium atom anion

²P

K_h

151

Se⁺

Selenium atom cation

⁴S

K_h

152

Hydroxyl radical

²Π

C_∞v

153

OH^-

hydroxide anion

¹Σ

C_∞v

154

OH⁺

hydoxyl cation

³Σ

C_∞v

155

Mercapto-d

²Π

C_∞v

156

Mercapto radical

²Π

C_∞v

157

HS^-

mercapto anion

¹Σ

C_∞v

158

HS⁺

sulfur monohydride cation

³Σ

C_∞v

159

CrH

Chromium hydride

⁶Σ

C_∞v

160

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

161

HSe

Selenium monohydride

²Π

C_∞v

162

HSe^-

selenium monohydride anion

¹Σ

C_∞v

163

HSe⁺

selenium monohydride cation

³Σ

C_∞v

164

D₂O

Deuterium oxide

¹A₁

C_2v

165

H₂O

Water

¹A₁

C_2v

166

H₂O^-

water anion

²A₁

C_2v

167

H₂O^-

water anion

²A^'

C_s

168

H₂O⁺

water cation

²B₁

C_2v

169

HDO

Water-d1

¹A₁

C_2v

170

H₂S

Hydrogen sulfide

¹A₁

C_2v

171

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

172

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

173

H₂Se

Hydrogen selenide

¹A₁

C_2v

174

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

175

H₃O⁺

hydronium cation

¹A₁

C_3v

176

H₃S⁺

Sulfonium cation

¹A₁

C_3v

177

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

178

Fluorine atom

²P

K_h

179

F^-

Fluorine atom anion

¹S

K_h

180

F⁺

Fluorine atom cation

³S

K_h

181

F⁺

Fluorine atom cation

¹D

K_h

182

Chlorine atom

²P

K_h

183

Cl^-

Chlorine atom anion

¹S

K_h

184

Cl⁺

Chlorine atom cation

³P

K_h

185

Cl⁺

Chlorine atom cation

¹D

K_h

186

Bromine atom

²P

K_h

187

Br^-

Bromine atom anion

¹S

K_h

188

Br⁺

Bromine atom cation

³P

K_h

189

Hydrogen fluoride

¹Σ

C_∞v

190

HF^-

hydrogen fluoride anion

²Σ

C_∞v

191

HF⁺

hydrogen fluoride cation

²Π

C_∞v

192

HCl

Hydrogen chloride

¹Σ

C_∞v

193

HCl^-

hydrogen chloride anion

²Σ

C_∞v

194

HCl⁺

hydrogen chloride cation

²Π

C_∞v

195

HBr

hydrogen bromide

¹Σ

C_∞v

196

HBr^-

hydrogen bromide anion

²Σ

C_∞v

197

HBr⁺

hydrogen bromide cation

²Π

C_∞v

198

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

199

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

200

Neon atom

¹S

K_h

201

Neon atom

202

Ne⁺

Neon atom cation

²P

K_h

203

Argon atom

¹S

K_h

204

Krypton atom

¹S

K_h

205

Kr⁺

Krypton cation

²P

K_h

206

HeLi⁺

Helium Lithium cation

207

NeH

neon hydrogen

²Σ

C_∞v

208

ArH⁺

Argon hydride cation

¹Σ

C_∞v

209

KrH⁺

Protonated Krypton

¹Σ

C_∞v

210

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

211

Li₂

Lithium diatomic

¹Σ_g

D_∞v

212

NaLi

lithium sodium

¹Σ

C_∞v

213

LiK

Lithium Potassium

¹Σ

C_∞v

214

Na₂

Sodium diatomic

¹Σ_g

D_∞h

215

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

216

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

217

NaK

Sodium Potassium

¹Σ

C_∞v

218

NaK⁺

Sodium Potassium diatomic cation

219

K₂

Potassium diatomic

¹Σ_g

D_∞h

220

LiBe

Lithium Beryllium

²Σ

C_∞v

221

LiMg

Lithium magnesium

²Σ

C_∞v

222

NaBe

Sodium Beryllium

²Σ

C_∞v

223

NaMg

Sodium Magnesium

²Σ

C_∞v

224

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

225

Be₂

Beryllium diatomic

³Π_g

D_∞h

226

BeMg

Beryllium Magnesium

¹Σ

C_∞v

227

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

228

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

229

LiB

Lithium boride

³Π

C_∞v

230

LiAl

Lithium Aluminum

231

NaAl

Sodium aluminum

¹Σ

C_∞v

232

BeB

Beryllium monoboride

²Π

C_∞v

233

B₂

Boron diatomic

³Σ_g

D_∞h

234

B₂

Boron diatomic

¹Σ_g

D_∞h

235

B₂

Boron diatomic

⁵Σ_u

D_∞h

236

B₂⁺

Boron diatomic cation

²Π

D_∞h

237

BAl

Boron Aluminum

³Σ

C_∞v

238

BGa

Boron Gallium

³Σ

C_∞v

239

AlGa

Aluminum Gallium

³Σ

C_∞v

240

AlGa

Aluminum Gallium

¹Σ

C_∞v

241

Ga₂

Gallium diatomic

³P_iu

242

HBBH

Diborane(2)

³Σ_G

D_∞h

243

LiBH₄

Lithium borohydride

¹A₁

C_3v

244

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

245

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

246

B₂H₆

Diborane

¹A_g

D_2h

247

B₂H₆⁺

Diborane cation

248

Al₂H₆

dialane

¹A_G

D_2h

249

Ga₂H₆

digallane

¹A_G

D_2h

250

LiC

Lithium Carbide

⁴Σ

C_∞v

251

BeC

Beryllium Carbide

³Σ^-

C_∞v

252

BeC

Beryllium Carbide

253

CaC

Calcium monocarbide

254

boron monocarbide

⁴Σ^-

C_∞v

255

AlC

Aluminum carbide

⁴Σ

C_∞v

256

BSi

Boron silicide

⁴Σ

C_∞v

257

BSi

Boron silicide

²Σ

C_∞v

258

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

259

C₂

Carbon diatomic

³Σ_g^-

260

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

261

SiC

silicon monocarbide

³Σ

C_∞v

262

SiC

silicon monocarbide

¹Σ

C_∞v

263

GeC

Germanium monocarbide

¹Σ

C_∞v

264

GeC

Germanium monocarbide

265

SiGe

Silicon Germanium

266

Ge₂

Germanium diatomic

³Σ_g

D_∞h

267

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

268

C₂H

Ethynyl radical

²Σ

C_∞v

269

C₂H^-

Ethynyl anion

¹Σ

C_∞v

270

C₂H₂

Acetylene

¹Σ_g

D_∞h

271

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

272

C₂H₂⁺

acetylene cation

273

CCH₂

vinylidene

³B₂

C_2v

274

H₂CC^-

vinylidene anion

275

HCCH^-

acetylene anion

276

HCCH^-

acetylene anion

277

Si₂H₂

disilyne

278

Si₂H₂

disilyne

279

Si₂H₂

disilyne

280

Si₂H₂

disilyne

281

CH₃Li

methyl lithium

¹A₁

C_3v

282

CH₂BH

methyleneborane

¹A₁

C_2v

283

C₂H₃

vinyl

²A^'

C_s

284

C₂H₃^-

vinyl anion

¹A^'

C_s

285

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

286

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

287

C₂H₄

Ethylene

¹A_g

D_2h

288

C₂H₄^-

Ethylene anion

²A_g

C_2h

289

C₂H₄⁺

Ethylene cation

²B₃

D₂

290

Si₂H₄

Disilene

291

Si₂H₄

Disilene

292

Si₂H₄

Disilene

293

CH₃BH₂

methylborane

¹A^'

C_s

294

C₂H₅

Ethyl radical

²A^'

C_s

295

C₂H₅^-

Ethyl anion

¹A^'

C_s

296

C₂H₆

Ethane

¹A_1g

D_3d

297

C₂H₆

Ethane

¹A₁^'

D_3h

298

C₂H₆⁺

ethane cation

²B_g

C_2h

299

C₂H₆⁺

ethane cation

²A_g

C_i

300

Si₂H₆

disilane

¹E_u

D_3d

301

GeH₃CH₃

methyl germane

¹A₁

C_3v

302

C₂H₇⁺

Ethane, protonated

¹A

C₂

303

LiN

Lithium Nitride

³Σ

C_∞v

304

LiP

Lithium monophosphide

305

LiP

Lithium monophosphide

306

BeN

Beryllium mononitride

⁴Σ

C_∞v

307

BeN

Beryllium mononitride

²Π

C_∞v

308

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

309

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

310

MgN

Magnesium Nitride

311

MgN

Magnesium Nitride

312

Boron monophosphide

³Π

C_∞v

313

Boron monophosphide

¹Σ

C_∞v

314

AlP

Aluminum monophosphide

³Σ

C_∞v

315

AlP

Aluminum monophosphide

³Π

C_∞v

316

AlP

Aluminum monophosphide

¹Σ

C_∞v

317

GaN

Gallium mononitride

³Π

C_∞v

318

GaN

Gallium mononitride

¹Σ

C_∞v

319

GaP

Gallium monophosphide

³Σ

C_∞v

320

GaP

Gallium monophosphide

¹Σ

C_∞v

321

GaAs

Gallium arsenide

³Π

322

GaAs

Gallium arsenide

¹Σ

323

boron nitride

³Π

C_∞v

324

boron nitride

¹Σ

C_∞v

325

Cyano radical

²Σ

C_∞v

326

CN^-

cyanide anion

¹Σ

C_∞v

327

SiP

Silicon monophosphide

²Π

C_∞v

328

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

329

N₂

Nitrogen diatomic

330

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

331

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

332

Phosphorus mononitride

¹Σ

C_∞v

333

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

334

AsN

Arsenic mononitride

¹Σ

C_∞v

335

AsP

Arsenic monophosphide

¹Σ

C_∞v

336

HNC

hydrogen isocyanide

¹Σ

C_∞v

337

HCN

Hydrogen cyanide

¹Σ

C_∞v

338

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

339

HNC⁺

hydrogen isocyanide cation

340

HCP

Phosphaethyne

¹Σ

C_∞v

341

HCP⁺

Phosphaethyne cation

342

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

343

LiNH₂

lithium amide

344

HBNH

Boranimine

¹Σ

C_∞v

345

CNH₂

Aminomethylidyne radical

²B₂

C_2v

346

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

347

HCNH

methyleneazane

²A^'

CS cis

348

HCNH

methyleneazane

²A^'

CS trans

349

H₂NN

Isodiazene

350

N₂H₂

(E)-diazene

¹A_g

C_2h

351

N₂H₂

(Z)-Diazene

¹A₁

C_2v

352

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

353

CH₂NH

Methanimine

¹A^'

C_s

354

CH₂NH⁺

Methanimine cation

355

CHNH₂

aminomethylene

356

CHNH₂⁺

Aminocarbene cation

357

CH₂PH

Phosphaethene

¹A^'

C_s

358

BH₂NH₂

Boranamine

359

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

360

N₂H₄

Hydrazine

¹A

C₂

361

N₂H₄⁺

hydrazine cation

²A_G

C_2h

362

CH₃NH₂

methyl amine

¹A^'

C_s

363

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

364

CH₃PH₂

Methyl phosphine

¹A^'

C_s

365

SiH₃NH₂

Silane, amino

366

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

367

BH₃PH₃

borane phosphine

368

BH₃NH₃

borane ammonia

¹A₁

C_3v

369

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

370

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

371

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

372

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

373

N₂H₇⁺

ammonia ammonium dimer

374

LiO

lithium oxide

²Σ

C_∞v

375

LiS

Lithium monosulfide

²Π

C_∞v

376

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

377

NaO

sodium monoxide

²Σ

C_∞v

378

Potassium monoxide

²Σ

C_∞v

379

KO⁺

Potassium monoxide cation

³Σ

C_∞v

380

NaS

Sodium sulfide

²Π

C_∞v

381

LiSe

Lithium monoselenide

382

BeO

beryllium oxide

¹Σ

C_∞v

383

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

384

CaO

Calcium monoxide

¹Σ

C_∞v

385

CaS

Calcium sulfide

¹Σ

C_∞v

386

boron monoxide

²Σ

C_∞v

387

ScO

Scandium monoxide

²Σ

C_∞v

388

GaO

Gallium monoxide

²Σ

C_∞v

389

GaS

Gallium monosulfide

390

Carbon monoxide

¹Σ

C_∞v

391

Carbon monoxide

³Π

C_∞v

392

CO^-

carbon monoxide anion

²Π

C_∞v

393

CO⁺

carbon monoxide cation

²Σ

C_∞v

394

carbon monosulfide

¹Σ

C_∞v

395

SiO

Silicon monoxide

¹Σ

C_∞v

396

SiS

silicon monosulfide

¹Σ

C_∞v

397

TiO

Titanium monoxide

³Δ

C_∞v

398

CSe

Carbon monoselenide

¹Σ

C_∞v

399

GeO

Germanium monoxide

¹Σ

C_∞v

400

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

401

GeS

Germanium monosulfide

¹Σ

C_∞v

402

SiSe

Silicon Monoselenide

403

SiSe⁺

Silicon Monoselenide cation

404

GeSe

Germanium monoselenide

405

Nitric oxide

²Π

C_∞v

406

NO^-

nitric oxide anion

³Σ

C_∞v

407

NO⁺

nitric oxide cation

¹Σ

C_∞v

408

Mononitrogen monosulfide

²Π

C_∞v

409

NS^-

nitrogen sulfide anion

³Σ

C_∞v

410

Phosphorus monoxide

²Π

C_∞v

411

phosphorus sulfide

²Σ

C_∞v

412

Vanadium monoxide

⁴Σ^-

413

NSe

Nitrogen monoselenide

²Π

C_∞v

414

AsS

Arsenic monosulfide

²Π

C_∞v

415

PSe

Phosphorus monoselenide

²Π

C_∞v

416

AsSe

Arsenic monoselenide

²Π

C_∞v

417

O₂

Oxygen diatomic

³Σ_g

D_∞h

418

O₂

Oxygen diatomic

¹Δ_g

D_∞h

419

O₂^-

oxygen diatomic anion

²Π

D_∞h

420

O₂^--

dioxygen dianion

421

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

422

Sulfur monoxide

³Σ

C_∞v

423

Sulfur monoxide

¹Σ

C_∞v

424

SO⁺

sulfur monoxide cation

²Π

C_∞v

425

S₂

Sulfur diatomic

³Σ_g

D_∞h

426

SeO

Selenium monoxide

³Σ

C_∞v

427

Se₂

Selenium diatomic

³Σ_g

D_∞h

428

LiOH

lithium hydroxide

¹Σ

C_∞v

429

KOH

Potassium hydroxide

¹Σ

C_∞v

430

BeOH

beryllium monohydroxide

²A^'

C_s

431

BeOH

beryllium monohydroxide

²Σ

C_∞v

432

HBO

Boron hydride oxide

¹Σ

C_∞v

433

HBS

hydrogen boron sulfide

¹Σ

C_∞v

434

COH

Hydroxymethylidyne

435

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

436

HCO

Formyl radical

²A^'

C_s

437

HCO^-

formyl anion

¹A^'

C_s

438

HCO⁺

Formyl cation

¹Σ

C_∞v

439

HNO

Nitrosyl hydride

¹A^'

C_s

440

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

441

NOH

Hydroxyimidogen

³A^"

C_s

442

NOH⁺

O-protonated nitric oxide

²A^'

C_s

443

HNS^-

Sulfur imide anion

²A

C_s

444

HO₂

Hydroperoxy radical

²A^"

C_s

445

HO₂⁺

Hydroperoxy cation

³A^"

C_s

446

HSO⁺

Sulfur Monoxide, S-protonated

447

SOH

Sulfur Hydroxide

448

SOH⁺

Sulfur Monoxide, protonated

449

HS₂

Thiosulfeno radical

²A^"

C_s

450

H₂CO

Formaldehyde

¹A₁

C_2v

451

H₂CO^-

formaldehyde anion

²A^'

C_s

452

H₂CO^-

formaldehyde anion

453

H₂CO⁺

formaldehyde cation

²B₂

C_2v

454

HOCH

hydroxycarbene

¹A^'

CS trans

455

HOCH

hydroxycarbene

¹A^'

CS cis

456

H₂CS

Thioformaldehyde

¹A₁

C_2v

457

H₂CS^-

thioformaldehyde anion

458

H₂CS^-

thioformaldehyde anion

459

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

460

H₂CSe

Selenoformaldehyde

461

H₂NO

nitroxide

²B₁

C_2v

462

H₂NO

nitroxide

²A^'

C_s

463

H₂O₂

Hydrogen peroxide

¹A

C₂

464

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

465

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

466

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

467

H₂OO

water oxide

468

HOSH

hydrogen thioperoxide

469

H₂S₂

Disulfane

¹A

C₂

470

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

471

H₂Se₂

hydrogen diselenide

472

CH₂OH

Hydroxymethyl radical

²A

C₁

473

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

474

CH₃O^-

methoxy anion

¹A₁

C_3v

475

CH₃O⁺

Methoxy cation

³A₁

C_3v

476

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

477

NH₂OH

hydroxylamine

¹A^'

C_s

478

NH₂OH⁺

Hydroxylamine cation

479

NH₃O

Ammonia Oxide

¹A₁

C_3v

480

H₂POH

Phosphinous acid

¹A₁^'

CS trans

481

H₂POH

Phosphinous acid

¹A₁^'

CS cis

482

H₃PO

Phosphine oxide

¹A₁

C_3v

483

NH₂SH

Thiohydroxylamine

484

NH₂SH

Thiohydroxylamine

485

NH₃S

sulfidoazane

486

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

487

CH₃OH

Methyl alcohol

¹A^'

C_s

488

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

489

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

490

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

491

CH₃OH⁺

Methyl alcohol cation

²A

C₁

492

CH₃SH

Methanethiol

¹A^'

C_s

493

CH₃SH⁺

Methanethiol cation

²A^"

C_s

494

SiH₃OH

silanol

495

CH₃SeH

Methane selenol

¹A^'

C_s

496

NH₂OH₂⁺

protonated hydroxylamine

497

NH₃OH⁺

N-protonated hydroxylamine

498

H₂OH₂O

water dimer

¹A^'

C_s

499

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

500

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

501

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

502

LiF

lithium fluoride

¹Σ

C_∞v

503

LiCl

lithium chloride

¹Σ

C_∞v

504

NaF

sodium fluoride

¹Σ

C_∞v

505

NaF⁺

sodium fluoride cation

²Σ

C_∞v

506

NaCl

Sodium Chloride

¹Σ

C_∞v

507

LiBr

Lithium Bromide

¹Σ

C_∞v

508

LiF⁺

lithium fluoride cation

²Π

C_∞v

509

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

510

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

511

TiCl

Titanium Monochloride

⁴Σ

C_∞v

512

ZnF

Zinc monofluoride

²Σ

C_∞v

513

CaBr

Calcium monobromide

514

Boron monofluoride

¹Σ

C_∞v

515

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

516

AlCl

Aluminum monochloride

¹Σ

C_∞v

517

ScF

Scandium monofluoride

¹Σ

C_∞v

518

BBr

Boron monobromide

¹Σ

C_∞v

519

GaF

Gallium monofluoride

¹Σ

C_∞v

520

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

521

AlBr

Aluminum monobromide

522

GaCl

Gallium monochloride

¹Σ_G

C_∞v

523

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

524

GaBr

Gallium monobromide

525

Fluoromethylidyne

²Π

C_∞v

526

SiF

silicon monofluoride

²Π

C_∞v

527

SiF^-

silicon monofluoride anion

³Σ

C_∞v

528

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

529

SiCl

Clorosilylidyne

²Π

C_∞v

530

CBr

Carbon monobromide

²Π

C_∞v

531

GeF

Germanium monofluoride

²Π

C_∞v

532

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

533

GeCl

Germanium monochloride

²Π

C_∞v

534

GeCl⁺

Germanium monochloride cation

535

SiBr

Silicon monobromide

²Π

C_∞v

536

SiBr⁺

Silicon monobromide cation

537

NCl

nitrogen monochloride

³Σ

C_∞v

538

AsF

Arsenic monofluoride

³Σ

C_∞v

539

AsF

Arsenic monofluoride

¹Δ

C_∞v

540

NBr

nitrogen monobromide

³Σ^-

C_∞v

541

AsCl

Arsenic monochloride

³Σ

C_∞v

542

PBr

Phosphorus monobromide

543

Oxygen monofluoride

²Π

C_∞v

544

ClO

Monochlorine monoxide

²Π

C_∞v

545

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

546

Monosulfur monofluoride

²Π

C_∞v

547

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

548

SCl

sulfur monochloride

²Π

C_∞v

549

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

550

BrO

Bromine monoxide

²Π

C_∞v

551

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

552

BrO⁺

Bromine monoxide cation

553

SeF

Selenium monofluoride

²Π

C_∞v

554

SBr

Sulfur monobromide radical

555

SBr⁺

Sulfur monobromide cation

556

SeCl

Selenium monochloride

²Π

C_∞v

557

SeBr

Selenium monobromide

558

BrCl

Bromine monochloride

¹Σ

C_∞v

559

F₂

Fluorine diatomic

¹Σ_g

D_∞h

560

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

561

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

562

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

563

ClF⁺

clorine monofluoride cation

²Π

C_∞v

564

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

565

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

566

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

567

BrF

Bromine monofluoride

¹Σ

C_∞v

568

Br₂

Bromine diatomic

¹Σ_g

D_∞h

569

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

570

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

571

HCF

Fluoromethylene

¹A^'

C_s

572

HCF

Fluoromethylene

³A^"

C_s

573

HCCl

Chloromethylene

¹A^'

C_s

574

HCCl

Chloromethylene

³A^"

C_s

575

HSiF

fluorosilylene

576

HSiCl

Chlorosilylene

577

HSiBr

monobromosilylene

578

CHBr

bromomethylene

¹A^'

C_s

579

CHBr

bromomethylene

³A^"

C_s

580

HOF

Hypofluorous acid

¹A^'

C_s

581

HOCl

hypochlorous acid

¹A^'

C_s

582

HOCl⁺

hypochlorous acid cation

583

HOBr

Hypobromous acid

¹A^'

C_s

584

HOBr⁺

Hypobromous acid cation

²A^"

C_s

585

F₂H⁺

Fluorine, protonated

¹A^'

C_s

586

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

587

ClFH⁺

Chlorine fluoride, F-protonated

588

FClH⁺

Chlorine fluoride, Cl-protonated

589

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

590

CH₂Br

bromomethyl radical

²A^'

C_s

591

CH₂Br

bromomethyl radical

592

CH₂F

fluoromethyl radical

²A

C_s

593

CH₂F⁺

fluoromethyl cation

594

CH₂Cl⁺

chloromethyl cation

595

CH₂Cl

chloromethyl radical

²A^'

C_s

596

CH₂Cl

chloromethyl radical

²B₁

C_2v

597

NH₂Cl

chloramine

¹A^'

C_s

598

CH₃F⁺

methyl fluoride cation

599

CD₃F

methylfluoride-d3

¹A₁

C_3v

600

CH₃F

Methyl fluoride

¹A₁

C_3v

601

CD₃Cl

methyl chloride d3

¹A₁

C_3v

602

CH₃Cl

Methyl chloride

¹A₁

C_3v

603

CH₃Cl⁺

Methyl chloride cation

604

SiH₃F

monofluorosilane

¹A₁

C_3v

605

SiH₃Cl

chlorosilane

¹A₁

C₁

606

CH₃Br

methyl bromide

¹A₁

C_3v

607

GeH₃F

monofluorogermane

608

GeH₃Cl

monochlorogermane

609

SiH₃Br

bromosilane

¹A₁

C_3v

610

NH₃Cl⁺

protonated monochloroammonia

611

CH₃ClH⁺

methyl chloride, protonated

612

NH₄Cl

Ammonium chloride

613

LiNe⁺

Lithium Neon cation

614

Ne₂

Neon diatomic

¹Σ_g

D_∞h

615

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

616

Ar₂

Argon diatomic

¹S_g

D_∞h

617

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

618

Li₃

Lithium trimer

²B₂

C_2v

619

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

620

C₃

carbon trimer

¹Σ_g

D_∞h

621

C₃

carbon trimer

¹A₁

C_2v

622

SiC₂

Silicon dicarbide

623

C₃H₃

cyclopropenyl radical

²A^'

C_s

624

C₃H₄

cyclopropene

¹A₁

C_2v

625

CH₂CCH₂

allene

¹A₁

D_2d

626

CH₃CCH

propyne

¹A^'

C_3v

627

C₃H₅

Allyl radical

²A₂

C_2v

628

C₃H₅

Allyl radical

²A^"

C_s

629

C₃H₅⁺

Allyl cation

¹A₁

C_2v

630

CH₃CHCH

1-propenyl radical

²A^'

C_s

631

C₃H₆

Cyclopropane

¹A₁^'

D_3h

632

CH₂CHCH₃

Propene

¹A^'

C_s

633

C₃H₇

n-Propyl radical

²A^"

C₁

634

C₃H₇⁺

cyclopropane, protonated

635

CH₃CHCH₃

Isopropyl radical

²A

C₂

636

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

637

C₃H₈

Propane

¹A₁

C_2v

638

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

639

Si₃H₈

trisilane

640

LiCN

lithium cyanide

¹Σ

C*V LiCN

641

LiCN

lithium cyanide

¹A^'

C_s

642

LiCN

lithium cyanide

¹Σ

C*V LiNC

643

NaCN

Sodium Cyanide

¹Σ

C_∞v

644

NaCN

Sodium Cyanide

¹A

C_s

645

NaCN

Sodium Cyanide

¹Σ

C_∞v

646

KCN

Potassium cyanide

¹Σ

C_∞v

647

KCN

Potassium cyanide

¹Σ

C_∞v

648

KCN

Potassium cyanide

¹A^'

C_s

649

ZnCN

Zinc monocyanide

²Σ

C_∞v

650

ZnNC

Zinc isocyanide

²Σ

C_∞v

651

AlCN

Aluminum monocyanide

652

AlNC

Aluminum isocyanide

653

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

654

CNN

Diazocarbene

655

NCN

Cyanoimidogen

³Σ_g

D_∞h

656

NCN

Cyanoimidogen

¹Σ_g

D_∞h

657

N₃

azide radical

²Π_g

D_∞h

658

N₃⁺

azide cation

³Σ_g

D_∞h

659

N₃⁺

azide cation

³Σ

C_∞v

660

HCCN

cyanomethylene

³A^"

C_s

661

HCCN

cyanomethylene

³Σ

C_∞v

662

HCCN

cyanomethylene

663

HN₃

hydrogen azide

¹A^'

C_s

664

HN₃⁺

Hydrazoic acid cation

665

HNCNH

diiminomethane

¹A

C₂

666

NH₂CN

cyanamide

¹A₁

C_2v

667

HNNNH⁺

1,2-Triazadienium

668

NH₂NN⁺

hydrazoic acid, protonated

669

CH₃CN

Acetonitrile

¹A₁

C_3v

670

CH₃CN^-

acetonitrile anion

²E

C_3v

671

CH₃CN^-

acetonitrile anion

²A^'

C_s

672

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

673

CH₃NC

methyl isocyanide

¹A₁

C_3v

674

CHNCH₂

2H-Azirine

675

CHNHCH

1H-Azirine

676

H₂CCNH

Ethenimine

677

H₂CNCH

methyleneaminomethylene

678

HCCNH₂

Ethynamine

679

HCNCH₂⁺

2H-Azirine cation

680

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

681

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

682

NH₂CNH⁺

cyanamide, cn protonated

683

NH₃CN⁺

cyanamide, amine protonated

684

CH₂CHNH

vinylazine

²A^"

CS cis

685

CH₂CHNH

vinylazine

²A^"

CS trans

686

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

687

CH₃CHNH

ethanimine

¹A^'

CS NH down

688

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

689

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

690

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

691

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

692

CH₃CH₂NH₂

Ethylamine

693

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

694

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

695

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

696

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

697

Li₂O

dilithium oxide

¹Σ_g

D_∞h

698

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

699

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

700

Li₂S

dilithium sulfide

¹A₁

C_2v

701

Na₂O

disodium monoxide

¹Σ_g

Linear

702

Na₂O

disodium monoxide

¹A₁

C_2v

703

Na₂S

Sodium sulfide

704

Na₂S

Sodium sulfide

705

LiO₂

Lithium dioxide

706

NaO₂

Sodium superoxide

707

CCO

Dicarbon monoxide

³Σ

C_∞v

708

CCO

Dicarbon monoxide

¹Π

C_∞v

709

NCO

isocyanato radical

²Π

C_∞v

710

N₂O

Nitrous oxide

¹Σ

C_∞v

711

N₂O^-

Nitrous oxide anion

²A^'

C_s

712

NNS

Nitrogen sulfide

¹Σ

C_∞v

713

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

714

CO₂

Carbon dioxide

¹Σ_g

D_∞h

715

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

716

OCS

Carbonyl sulfide

¹Σ

C_∞v

717

CS₂

Carbon disulfide

¹Σ_g

D_∞h

718

CS₂^-

Carbon disulfide anion

²A₁

C_2v

719

TiO₂

Titanium dioxide

¹A₁

C_2v

720

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

721

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

722

OCSe

Carbonyl selenide

¹Σ

C_∞v

723

SCSe

Carbon sulfide selenide

724

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

725

CSe₂

Carbon diselenide

¹A₁

D_∞h

726

NO₂

Nitrogen dioxide

²A₁

C_2v

727

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

728

NSO

sulfinyl amidogen

729

SNO

Nitrogen oxide sulfide

730

AsO₂

Aresenic dioxide

²A₁

C_2v

731

O₃

Ozone

¹A₁

C_s

732

SO₂

Sulfur dioxide

¹A₁

C_2v

733

SSO

Disulfur monoxide

¹A^'

C_s

734

S₃

Sulfur trimer

¹A₁

C_2v

735

S₃

Sulfur trimer

736

S₃^-

Sulfur trimer anion

²B₁

C_2v

737

S₃⁺

Sulfur trimer cation

²B₂

C_2v

738

SeO₂

Selenium dioxide

¹A₁

C_2v

739

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

740

HCCO

ketenyl radical

²Π

C_∞v

741

HCCO

ketenyl radical

²A^"

C_s

742

HCNO

fulminic acid

¹Σ

C_∞v

743

HCNO

fulminic acid

¹A^'

C_s

744

HNCS

Isothiocyanic acid

745

HSCN

thiocyanic acid

¹A^'

C_s

746

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

747

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

748

HCOO

formate neutral radical

²A^'

C_s

749

HOCO

Hydrocarboxyl radical

¹A^'

cis

750

HOCO

Hydrocarboxyl radical

¹A^'

trans

751

O₃H⁺

protonated ozone

¹A^'

C_s

752

O₃H⁺

protonated ozone

753

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

754

C₂H₂O

Oxirene

¹A₁

C_2v

755

CH₂CO

Ketene

¹A₁

C_2v

756

CH₂CS

Thioketene

757

Be(OH)₂

Beryllium hydroxide

758

Be(OH)₂

Beryllium hydroxide

759

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

760

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

761

NH₂NO

Nitrosamide

¹A

C₁

762

CH₂O₂

Dioxirane

¹A₁

C_2v

763

H₂COO

Dioxymethyl radical

²A^'

C_s

764

H₂COO⁺

dioxymethyl cation

²A^'

C_s

765

HCOOH

Formic acid

¹A^'

C_s

766

HCOOH

Formic acid

767

H₂O₃

Hydrogen trioxide

¹A

C₂

768

HSSSH

trisulfane

¹A

C₂

769

HSSSH

trisulfane

¹A^'

C_s

770

NaOCH₃

Sodium methoxide

¹A₁

C_3v

771

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

772

BH₃CO

Borane carbonyl

¹A₁

C_3v

773

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

774

CH₂COH⁺

ketene, protonated

775

CH₂NOH

formaldoxime

¹A^'

C_s

776

CH₃NO

nitrosomethane

¹A^'

C_s

777

CHONH₂

formamide

¹A^'

Planar

778

CHONH₂

formamide

¹A

Non-Planar

779

CNOH₃

1,2-oxaziridine

¹A

C₁

780

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

781

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

782

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

783

CHSNH₂

thioformamide

784

NHCHSH

Methanimidothioic acid

785

C₂H₄O

Ethylene oxide

¹A₁

C_2v

786

C₂H₄O⁺

ethylene oxide cation

787

CH₃CHO

Acetaldehyde

¹A^'

C_s

788

CH₃CHO⁺

acetaldehyde cation

789

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

790

C₂H₄S

Thiirane

¹A₁

C_2v

791

CH₂CHSH

Ethenethiol

792

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

793

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

794

NH₂CHOH⁺

Formamide, O-protonated

795

CH₂(OH)₂

methanediol

¹A

C₂

796

CH₃SSH

Hydrogen methyl disulfide

797

HSCH₂SH

Methanedithiol

798

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

799

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

800

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

801

CH₃CH₂O

Ethoxy radical

²A^'

C_s

802

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

803

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

804

CH₃OCH₂

methoxymethyl radical

²A

C₁

805

NH₂CH₂OH

aminomethanol

806

CH₃CH₂OH

Ethanol

¹A^'

C_s

807

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

808

CH₃CH₂SH

ethanethiol

¹A^'

C_s

809

CH₃CH₂SH

ethanethiol

¹A

C₁

810

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

811

CH₃SCH₃⁺

dimethyl sulfide cation

812

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

813

CuF₂

Copper difluoride

²Π_g

D_∞h

814

CNF

iso cyanogen fluoride

¹Σ

C_∞v

815

FCN

Cyanogen fluoride

¹Σ

C_∞v

816

ClCN

chlorocyanogen

¹Σ

C_∞v

817

BrCN

Cyanogen bromide

¹Σ

C_∞v

818

FBO

Boron monofluoride monoxide

819

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

820

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

821

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

822

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

823

BeBr₂

Beryllium bromide

824

CaBr₂

Calcium dibromide

825

FCO

Carbonyl fluoride

²A^'

C_s

826

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

827

ClCO

carbonyl monochloride

²A^'

C_s

828

BF₂

Boron difluoride radical

²A₁

C_2v

829

FNO

Nitrosyl fluoride

¹A^'

C_s

830

ClNO

Nitrosyl chloride

¹A^'

C_s

831

FNS

Thionitrosyl fluoride

¹A^'

C_s

832

FSN

Thiazyl fluoride

¹A^'

C_s

833

OPCl

Phosphorus oxychloride

834

CF₂

Difluoromethylene

¹A₁

D_∞h

835

CFCl

chlorofluoromethylene

¹A^'

C_s

836

SiF₂

Silicon difluoride

¹A₁

C_2v

837

SiF₂

Silicon difluoride

³B₁

C_2v

838

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

839

GeF₂

Germanium difluoride

¹A₁

C_2v

840

GeCl₂

Germanium dichloride

¹A₁

C_2v

841

CBr₂

dibromomethylene

¹A₁

C_2v

842

CBr₂

dibromomethylene

³B₁

C_2v

843

FOO⁺

Fluorine dioxide cation

844

OClO

Chlorine dioxide

²B₁

D_∞h

845

OClO^-

Chlorine dioxide anion

¹A^'

C_s

846

ClSO

Sulfur chloride oxide

²A^"

C_s

847

BrOO

Bromine dioxide

848

OBrO

Bromine dioxide radical

²B₁

C_2v

849

PF₂

Phosphorus difluoride

850

PF₂⁺

Phosphorus difluoride cation

851

FClO

chlorosyl fluoride

¹A^'

C_s

852

F₂O

Difluorine monoxide

¹A₁

C_2v

853

ClOF

Chlorine hypofluorite

¹A^'

C_s

854

SF₂

sulfur difluoride

¹A₁

C_2v

855

SF₂^-

sulfur difluoride anion

²A^'

C_s

856

SF₂^-

sulfur difluoride anion

²Π

D_∞h

857

SCl₂

Sulfur dichloride

¹A₁

C_2v

858

SeF₂

Selenium difluoride

859

SeCl₂

Selenium Dichloride

860

SBr₂

Sulfur dibromide

861

SeBr₂

Selenium dibromide

862

F₃^-

trifluoride anion

¹Σ_g

D_∞h

863

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

864

Br₃^-

tribromide anion

865

SFCl

Sulfur chloride fluoride

866

HCCF

Fluoroacetylene

¹Σ

C_∞v

867

HCCCl

Chloroacetylene

¹Σ

C_∞v

868

HCCBr

bromoacetylene

¹Σ

C_∞v

869

HFCO

formyl fluoride

¹A^'

C_s

870

HFCO⁺

formyl fluoride cation

²A^'

C_s

871

CHCl₂

dichloromethyl radical

²B₁

C_2v

872

CHCl₂

dichloromethyl radical

²A^'

C_s

873

CHF₂

difluoromethyl radical

²A

C_s

874

CHF₂⁺

difluoromethyl cation

875

CHFCl

Chlorofluoromethyl radical

876

CHFCl⁺

Chlorofluoromethyl cation

877

CHCl₂⁺

dichloromethyl cation

878

CHBr₂

dibromomethyl radical

879

NHF₂

difluoramine

880

NHCl₂

dichloroamine

881

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

882

CH₂FCl

fluorochloromethane

¹A^'

C_s

883

SiH₂F₂

difluorosilane

884

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

885

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

886

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

887

CH₂Br₂

dibromomethane

¹A₁

C_2v

888

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

889

CH₃MgBr

Methyl Magnesium Bromide

890

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

891

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

892

C₂H₃Br

vinyl bromide

¹A^'

C_s

893

CH₂FOH

fluoromethanol

894

CH₃OCl

methyl hypochlorite

¹A^'

C_s

895

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

896

CHClCH₃

1-chloroethyl radical

²A

C₁

897

C₂H₅F

fluoroethane

¹A^'

C_s

898

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

899

C₂H₅Br

Ethyl bromide

¹A^'

C_s

900

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

901

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

902

C₄

Carbon tetramer

³Σ_g

D_∞h

903

C₄

Carbon tetramer

904

C₄H₂

Diacetylene

¹Σ_g

D_∞h

905

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

906

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

907

C₄H₄

cyclobutadiene

¹A_g

D_2h

908

C₄H₄

Tetrahedrane

909

C₄H₆

1-Methylcyclopropene

¹A

C₁

910

C₄H₆

Cyclobutene

¹A₁

C_2v

911

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

912

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

913

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

914

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

915

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

916

C₄H₈

methylcyclopropane

¹A^'

C_s

917

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

918

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

919

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

920

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

921

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

922

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

923

Li₃N

trilithium nitride

¹A^'

D_3h

924

Li₃N

trilithium nitride

¹A₁

C_3v

925

C₂N₂

Cyanogen

¹Σ_g

D_∞h

926

As₄

Arsenic tetramer

¹A₁

T_d

927

HCCCN

Cyanoacetylene

¹Σ

C_∞v

928

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

929

H₂CNCN

cyanamide, methylene

930

HNCCNH

Ethenediimine

931

C₃H₃N

acrylonitrile

¹A^'

C_s

932

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

933

CH₃N₃

methyl azide

¹A^'

C_s

934

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

935

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

936

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

937

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

938

C₂H₅CN

ethyl cyanide

¹A^'

C_s

939

CH₅N₃

Guanidine

¹A

C₁

940

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

941

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

942

H₂NCHCHNH₂

diaminoethylene

943

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

944

CH₆N₃⁺

guanidinium

¹A₁

D₃

945

C₃H₇N

Cyclopropylamine

¹A^'

C₁

946

CH₇N₃

triaminomethane

947

C₄H₈

cyclobutane

¹A₁

D_2d

948

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

949

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

950

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

951

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

952

N(SiH₃)₃

trisilylamine

953

(CH₃)₃NH⁺

protonated trimethyl amine

954

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

955

K₂O₂

dipotassium dioxide

956

C₃O

Tricarbon monoxide

¹Σ

C_∞v

957

ONNO

NO dimer

¹A_g

trans C2H

958

ONNO

NO dimer

¹A₁

cis C2V

959

S₂N₂

Disulfur dinitride

¹A_G

D_2h

960

CS₃^--

Carbonotrithioate

961

NO₃^-

nitrate anion

¹A₁^'

D_3h

962

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

963

SO₃

Sulfur trioxide

¹A₁^'

D_3h

964

SO₃^--

Sulfate dianion

965

SeO₃

selenium trioxide

¹A₁^'

D_3h

966

S₄

Sulfur tetramer

967

S₄

Sulfur tetramer

968

S₄

Sulfur tetramer

969

HNO₃

Nitric acid

¹A^'

C_s

970

HSO₃

Hydroxysulfonyl radical

²A

C₁

971

NH₂NO₂

nitramide

¹A^'

C_s

972

C₃H₂O

Propadienal

973

C₃H₂O

Propadienal

974

C₂H₂O₂

Ethanedial

¹A_g

C_2h

975

H₂CO₃

Carbonic acid

¹A₁

C_2v

976

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

977

H₂SO₃

Sulfurous acid

¹A^'

C_s

978

C₂H₃NO

Nitrosoethylene

979

CH₃NCO

methylisocyante

980

HOCH₂CN

cyanomethanol

981

CH₃NO₂

Methane, nitro-

¹A^'

C_s

982

CH₃ONO

Methyl nitrite

¹A^'

C₁

983

NH₂COOH

Carbamic acid

¹A^'

C_s

984

NH₂COOH

Carbamic acid

¹A

C₁

985

H₃AlO₃

Aluminum hydroxide

986

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

987

C₃H₄O

Cyclopropanone

¹A₁

C_2v

988

CH₂CHCHO

Acrolein

¹A^'

C_s

989

CH₂CHCHO

Acrolein

990

NH₂CONH₂

Urea

¹A

C₂

991

NH₂CONH₂

Urea

¹A^'

C_s

992

NH₂CONH₂

Urea

¹A₁

C_2v

993

CH₃COOH

Acetic acid

¹A^'

C_s

994

CH₃OCHO

methyl formate

¹A^'

C_s

995

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

996

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

997

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

998

CH₃COCH₂

Acetonyl radical

²A^"

C_s

999

CH₂C(OH)NH₂

1-amino vinyl alchohol

1000

CH₃C(OH)=NH

Ethaninidic acid

1001

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1002

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1003

CH₃CONH₂

Acetamide

¹A^'

C₁

1004

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1005

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1006

CH₃CSNH₂

Ethanethioamide

1007

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1008

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1009

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1010

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1011

C₃H₅OH

Cyclopropanol

¹A

C₁

1012

C₃H₆O

2-Propen-1-ol

¹A

C₁

1013

C₃H₆O

Acetone enol

¹A^'

C_s

1014

C₃H₆O

Oxetane

¹A₁

C_2v

1015

C₃H₆O

Oxetane

¹A^'

C_s

1016

C₃H₆O

Propylene oxide

¹A

C₁

1017

CH₃CH₂CHO

Propanal

¹A^'

C_s

1018

CH₃COCH₃

Acetone

¹A₁

C_2v

1019

CH₃COCH₃^-

acetone anion

²A^'

C_s

1020

C₃H₆S

Thietane

¹A^'

C_s

1021

C₃H₆S

Thiirane, methyl-

¹A

C₁

1022

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1023

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1024

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1025

C₃H₇OH

1-Propanol

¹A^'

C_s

1026

C₃H₇OH

1-Propanol

1027

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1028

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1029

Li₂F₂

Lithium fluoride dimer

1030

FNO₂

Nitryl fluoride

¹A₁

C_2v

1031

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1032

ClNO₂

Nitryl chloride

¹A₁

C_2v

1033

ClONO

chlorine nitrite

¹A^'

CS cis

1034

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1035

CF₂O

Carbonic difluoride

¹A₁

C_2v

1036

CF₂O⁺

Carbonic difluoride cation

1037

CCl₂O

Phosgene

¹A₁

C_2v

1038

Cl₂CS

Thiophosgene

¹A₁

C_2v

1039

BF₃

Borane, trifluoro-

¹A^'

D_3h

1040

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1041

BF₃⁺

boron trifluoride cation

1042

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1043

BClF₂

Chlorodifluoroborane

1044

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1045

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1046

BCl₃⁺

Boron Trichloride cation

1047

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1048

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1049

BBr₃

Boron tribromide

¹A₁^'

D_3h

1050

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1051

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1052

CF₂Cl

difluorochloromethyl radical

1053

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1054

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1055

CFCl₂

dichlorofluoromethyl radical

1056

CBr₃

tribromomethyl radical

1057

FOOF

Perfluoroperoxide

¹A

C₂

1058

ClO₂F

Chloryl fluoride

¹A^'

C_s

1059

F₂SO

Thionyl Fluoride

¹A^'

C_s

1060

ClOOCl

Dichlorine dioxide

¹A

C₂

1061

SOCl₂

thionyl chloride

¹A^'

C_s

1062

SSCl₂

Thiothionyl chloride

1063

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1064

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1065

NCl₃

nitrogen trichloride

¹A₁

C_3v

1066

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1067

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1068

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1069

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1070

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1071

SF₃

Sulfur trifluoride

²A^'

C_s

1072

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1073

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1074

HClO₃

Chloric Acid

¹A^'

C_s

1075

HClO₃

Chloric Acid

¹A

C₁

1076

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1077

SiHF₃

trifluorosilane

1078

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1079

CDCl₃

trichloromethane-d

¹A₁

C_3v

1080

CHCl₃

Chloroform

¹A₁

C_3v

1081

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1082

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1083

CHFClBr

fluorochlorobromomethane

¹A

C₁

1084

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1085

CHBr₂F

dibromofluoromethane

1086

CHBr₃

bromoform

¹A₁

C_3v

1087

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1088

AsF₃H⁺

Arsenic trifluoride, protonated

1089

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1090

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1091

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1092

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1093

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1094

CHClCHCl

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

¹A₁

C_2v

1095

CHBrCHBr

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

1096

CHBrCHBr

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

1097

CH₃COF

Acetyl fluoride

¹A^'

NULL

1098

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1099

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1100

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1101

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1102

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1103

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1104

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1105

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1106

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1107

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1108

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1109

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1110

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1111

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1112

CH₂CHCH₂F

Allyl Fluoride

1113

CH₂CHCH₂F

Allyl Fluoride

1114

CH₃CHCHF

trans-1-Fluoro-1-propene

1115

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1116

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1117

CH₂FCH₂OH

2-fluoroethanol

1118

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1119

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1120

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1121

CH₂FCH₂CH₃

1-Fluoropropane

1122

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1123

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1124

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1125

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1126

B₅H₉

pentaborane9

1127

C₅H₄

pentatetraene

1128

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1129

C₅H₆

Propellane

¹A₁

D_3h

1130

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1131

C₅H₈

1-pentyne

¹A^'

C_s

1132

C₅H₈

Bicyclo[1.1.1]pentane

1133

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1134

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1135

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1136

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1137

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1138

C₄H₄N

pyrrolide radical

²A₂

C_2v

1139

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1140

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1141

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1142

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1143

C₄H₅N

Pyrrole

¹A₁

C_2v

1144

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1145

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1146

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1147

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1148

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1149

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1150

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1151

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1152

B₂O₃

diboron trioxide

1153

B₂O₃

diboron trioxide

1154

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1155

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1156

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1157

HOONO₂

peroxy nitric acid

¹A

C₁

1158

HSO₄^-

bisulfate anion

¹A^'

C_s

1159

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1160

CHOCOOH

oxo acetic acid

¹A^'

C_s

1161

CHOOCHO

diformyl ether

1162

H₂SeO₄

Selenic acid

¹A

C₂

1163

C₃H₃NO

Isoxazole

¹A^'

C_s

1164

C₃H₃NO

Oxazole

¹A^'

C_s

1165

C₃H₃NS

Thiazole

1166

H₃PO₄

Phosphoric Acid

¹A

C₃

1167

C₄H₄O

Furan

¹A₁

C₂

1168

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1169

C₄H₄Se

selenophene

1170

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1171

HOCHCCHOH

allenediol

¹A

C₂

1172

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1173

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1174

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1175

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1176

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1177

CH₂CHSCHCH₂

Divinyl sulfide

1178

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1179

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1180

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1181

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1182

C₄H₁₀O

1-Butanol

¹A^'

C_s

1183

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1184

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1185

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1186

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1187

C₄H₉SH

1-Butanethiol

1188

ClONO₂

Chlorine nitrate

¹A^'

C_s

1189

BrONO₂

Bromine nitrate

¹A^'

C_s

1190

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1191

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1192

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1193

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1194

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1195

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1196

CCl₄

Carbon tetrachloride

¹A₁

T_d

1197

CBrCl₂F

bromodichlorofluoromethane

1198

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1199

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1200

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1201

CBr₂ClF

dibromochlorofluoromethane

1202

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1203

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1204

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1205

CBr₄

Carbon tetrabromide

¹A₁

T_d

1206

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1207

GeBr₄

Germanium tetrabromide

1208

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1209

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1210

SeF₄

Selenium tetrafluoride

1211

SCl₄

Sulfur tetrachloride

1212

HClO₄

perchloric acid

¹A

C_s

1213

CF₃OH

trifluoromethanol

¹A^'

C_s

1214

CH₂ClCCCl

1,3-dichloropropyne

1215

CHCl₂CCH

3,3-dichloropropyne

1216

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1217

CHCl₂CHO

dichloroacetaldehyde

1218

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1219

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1220

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1221

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1222

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1223

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1224

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1225

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1226

CH₂FCH₂CH₂F

1,3-difluoropropane

1227

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1228

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1229

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1230

C₂H₂N₂O

Furazan

1231

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1232

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1233

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1234

C₆H₅^-

phenyl anion

¹A₁

C_2v

1235

C₆H₆

Prismane

1236

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1237

C₆H₆

Benzene

¹A_1g

D_6h

1238

C₆H₆

Benzvalene

¹A₁

C_2v

1239

C₆H₆

Dewar Benzene

1240

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1241

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1242

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1243

C₆H₈

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

¹A^'

C_2h

1244

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1245

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1246

C₆H₁₂

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

¹A^'

C_s

1247

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1248

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1249

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1250

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1251

C₆H₁₂

hex-1-ene

¹A^'

C_s

1252

N₃P₃

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

1253

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1254

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1255

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1256

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1257

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1258

C₃H₂O₃

vinylene carbonate

1259

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1260

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1261

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1262

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1263

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1264

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1265

C₅H₆O

2H-Pyran

1266

C₅H₆O

2-methylfuran

¹A^'

C_s

1267

C₅H₆O

3-Methylfuran

¹A^'

C_s

1268

C₅H₆O

Pentadienal

1269

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1270

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1271

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1272

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1273

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1274

C₃H₇ONO

Propyl nitrite

¹A

C₁

1275

C₅H₈O

Cyclopentanone

¹A

C₂

1276

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1277

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1278

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1279

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1280

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1281

C₄F₂

difluorobutadiyne

1282

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1283

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1284

C₂ClF₃

Ethene, chlorotrifluoro-

1285

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1286

CFClCClF

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

¹A_G

C_2h

1287

CFClCFCl

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

¹A₁

C_2v

1288

C₂Br₄

tetrabromoethene

1289

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1290

SiF₅^-

silicon pentafluoride anion

1291

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1292

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1293

SF₅

Sulfur pentafluoride

²A₁

C_4v

1294

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1295

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1296

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1297

CHFClCHClF

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

¹A_G

C_i

1298

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1299

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1300

CHFClCHFCl

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

¹A

C₂

1301

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1302

CHCl₂CHCl₂

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

1303

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1304

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1305

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1306

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1307

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1308

C₄H₈O₂

Butanoic acid

¹A

C₁

1309

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1310

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1311

C₇H₁₂

Norbornane

¹A₁

C_2v

1312

C₇H₁₄

cycloheptane

¹A

C₂

1313

CH(CN)₃

tricyanomethane

1314

HN=C=C(CN)₂

Dicyanoketenimine

1315

C₆H₁₅N

triethylamine

¹A

C₃

1316

C₅H₄O₂

furfural

¹A^'

OCCO cis

1317

C₅H₄O₂

furfural

¹A^'

OCCO trans

1318

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1319

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1320

C₅H₈O₂

Acetylacetone

¹A

C₂

1321

C₇H₁₀

Norbornene

1322

C₆H₁₂O

Oxepane

1323

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1324

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1325

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1326

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1327

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1328

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1329

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1330

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1331

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1332

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1333

C₈H₆

Calicene

¹A₁

C_2v

1334

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1335

C₈H₆

Pentalene

¹A_g

C_2h

1336

C₈H₈

cubane

¹A_1G

O_h

1337

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1338

C₈H₁₆

cyclooctane

¹A₁

D_4d

1339

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1340

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1341

S₄N₄

Tetrasulfur tetranitride

1342

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1343

C₅H₉NO₂

Proline

¹A

C₁

1344

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1345

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1346

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1347

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1348

CF₂ClCF₂Cl

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

¹A_g

C_2h

1349

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1350

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1351

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1352

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1353

C₆H₄Cl₂

1,4-dichlorobenzene

1354

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1355

C₉H₈

Indene

¹A^'

C_s

1356

C₉H₈

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

¹A₁

D_2d

1357

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1358

C₉H₂₀

Nonane

¹A₁

C_2v

1359

C(CN)₄

tetracyanomethane

¹A₁

T_d

1360

C₅H₄N₄

purine

¹A

C_s

1361

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1362

CH₃COC₆H₅

acetophenone

¹A

C₁

1363

C₃Cl₃N₃

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

¹A₁^'

D_3h

1364

C₃F₆

hexafluoropropene

1365

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1366

C₈H₁₈O

1-Octanol

1367

C₁₀H₈

Azulene

¹A₁

C_2v

1368

C₁₀H₈

naphthalene

¹A_g

D_2h

1369

C₁₀H₁₀

bullvalene

1370

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1371

C₁₀H₂₂

Decane

¹A_G

C_2h

1372

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1373

C₄F₆

perfluorobutadiene

¹A

C₂

1374

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1375

C₁₂H₈

biphenylene

¹A_g

D_2h

1376

C₁₂H₁₀

Heptalene

¹A

C₂

1377

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1378

S₂F₁₀

disulphur decafluoride

1379

C₁₃H₁₀

Fluorene

1380

C₁₄H₁₄

Bibenzyl

¹A

C₂

1381

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1382

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1383

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1384

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1385

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1386

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	TeH	Telluryl radical	teh
85	D₂S	Hydrogen sulfide-d2	d2s
86	H₂Te	Hydrogen Telluride	h2te
87	Mn	Manganese atom	mn
88	I	Iodine atom	iodine
89	I^-	Iodine atom anion	iodine-
90	I⁺	Iodine atom cation	iodine+
91	DF	Hydrofluoric acid-d	df
92	DCl	Hydrochloric acid-d	dcl
93	HI	Hydrogen iodide	hi
94	HI⁺	Hydrogen iodide cation	hi+
95	H₂F⁺	dihydrogen fluoride cation	h2f+
96	H₂I⁺	Iodonium	h2i+
97	Ne^-	Neon atom anion	ne-
98	Ar^-	Argon atom anion	ar-
99	Ar⁺	Argon atom cation	ar+
100	Fe	Iron atom	fe
101	Xe	Xenon atom	xe
102	NeH⁺	neon hydrogen cation	neh+
103	XeH⁺	Xenon, protonated	xeh+
104	Co	Cobalt atom	cobalt
105	Ni	Nickel atom	ni
106	Li₂^-	lithium diatomic anion	li2-
107	NaLi^-	lithium sodium anion	lina-
108	NaLi⁺	lithium sodium cation	lina+
109	Cu₂	Copper diatomic	cu2
110	Be₂^-	Beryllium diatomic anion	be2-
111	Be₂⁺	Beryllium diatomic cation	be2+
112	Mg₂^-	magnesium diatomic anion	mg2-
113	Mg₂⁺	magnesium diatomic cation	mg2+
114	B₂^-	Boron diatomic anion	b2-
115	Al₂	Aluminum diatomic	al2
116	Al₂^-	aluminum diatomic anion	al2-
117	Al₂⁺	aluminum diatomic cation	al2+
118	BC^-	boron monocarbide anion	bc-
119	BC⁺	boron monocarbide cation	bc+
120	C₂^-	carbon diatomic anion	c2-
121	SiC^-	silicon monocarbide anion	sic-
122	SiC⁺	silicon monocarbide cation	sic+
123	Si₂	Silicon diatomic	si2
124	Si₂^-	silcon diatomic anion	si2-
125	Si₂⁺	silcon diatomic cation	si2+
126	C₂H⁺	Ethynyl cation	c2h+
127	ZnCH₂	Zinc methylene	znch2
128	CCH₂	vinylidene	vinylidene
129	CuCH₃	monomethyl copper	cuch3
130	ZnCH₃	Zinc monomethyl	znch3
131	CH₃CH	methylmethylene	ch3ch
132	CH₂SiH₂	silaethylene	ch2sih2
133	C₂H₅⁺	Ethyl cation	c2h5+
134	CH₃SiH₃	methyl silane	ch3sih3
135	LiN⁺	Lithium Nitride cation	lin+
136	BeN^-	Beryllium mononitride anion	ben-
137	BN^-	boron nitride anion	bn-
138	AlN^-	aluminum mononitride anion	aln-
139	AlN⁺	aluminum mononitride cation	aln+
140	BN⁺	boron nitride cation	bn+
141	AlN	Aluminum nitride	aln
142	CN⁺	Cyano cation	cn+
143	CP	Carbon monophosphide	cp
144	CP^-	carbon monophosphide anion	cp-
145	CP⁺	carbon monophosphide cation	cp+
146	SiN	Silicon nitride	sin
147	SiN^-	silicon mononitride anion	sin-
148	SiN⁺	silicon mononitride cation	sin+
149	SiP^-	Silicon monophosphide anion	sip-
150	SiP⁺	Silicon monophosphide cation	sip+
151	TiN	Titanium mononitride	tin
152	PN^-	phosphorus nitride anion	pn-
153	PN⁺	phosphorus nitride cation	pn+
154	P₂^-	phosphorus diatomic anion	p2-
155	P₂⁺	phosphorus diatomic cation	p2+
156	SbN	Antimony nitride	sbn
157	As₂	Arsenic diatomic	as2
158	HNB	hydrogen nitrogen boron	hnb
159	HCN^-	Hydrogen cyanide anion	hcn-
160	NNH	Dinitrogen monohydride	nnh
161	HPO	Hydrogen phosphorus oxide	hpo
162	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
163	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
164	H₂CN⁺	hydrocyanonium cation	h2cn+
165	HCNH⁺	N-protonated HCN	hcnh+
166	P₂H₄	Diphosphine	p2h4
167	CH₃NH₃⁺	protonated methylamine	ch3nh3+
168	LiO^-	lithium oxide anion	lio-
169	LiO⁺	lithium oxide cation	lio+
170	NaO^-	sodium oxide anion	nao-
171	NaO⁺	sodium oxide cation	nao+
172	CuO	Copper Monoxide	cuo
173	BeO^-	Beryllium monoxide anion	beo-
174	BeS	beryllium sulfide	bes
175	MgO	magnesium oxide	mgo
176	MgO^-	magnesium oxide anion	mgo-
177	MgO⁺	magnesium oxide cation	mgo+
178	MgS	magnesium sulfide	mgs
179	MgS^-	magnesium sulfide anion	mgs-
180	MgS⁺	magnesium sulfide cation	mgs+
181	ZnO	zinc monoxide	zno
182	ZnS	Zinc sulfide	zns
183	BeS^-	Beryllium monosulfide anion	bes-
184	BeS⁺	Beryllium monosulfide cation	bes+
185	BO^-	boron monoxide anion	bo-
186	AlO	Aluminum monoxide	alo
187	AlO^-	Aluminum monoxide anion	alo-
188	AlO⁺	aluminum monoxide cation	alo+
189	BS	boron sulfide	bs
190	BS^-	boron monosulfide anion	bs-
191	BS⁺	boron monosulfide cation	bs+
192	AlS	Aluminum sulfide	als
193	AlS^-	aluminum monosulfide anion	als-
194	AlS⁺	aluminum monosulfide cation	als+
195	BO⁺	boron monoxide cation	bo+
196	CS^-	carbon monosulfide anion	cs-
197	CS⁺	carbon monosulfide cation	cs+
198	SiO^-	silicon monoxide anion	sio-
199	SiO⁺	silicon monoxide cation	sio+
200	SiS^-	silicon monosulfide anion	sis-
201	SiS⁺	silicon monosulfide cation	sis+
202	CSe^-	Carbon monoselenide anion	cse-
203	CSe⁺	Carbon monoselenide cation	cse+
204	NS⁺	nitrogen sulfide cation	ns+
205	PO^-	phosphorus monoxide anion	po-
206	PO⁺	phosphorus monoxide cation	po+
207	PS^-	phosphorus monosulfide anion	ps-
208	PS⁺	phosphorus monosulfide cation	ps+
209	AsO	Arsenic monoxide	aso
210	SO^-	sulfur monoxide anion	so-
211	S₂^-	sulfur diatomic anion	s2-
212	S₂⁺	sulfur diatomic cation	s2+
213	SeO^-	selenium monoxide anion	seo-
214	SeO⁺	selenium monoxide cation	seo+
215	SeS	Selenium monosulfide	ses
216	SeS^-	selenium monosulfide anion	ses-
217	SeS⁺	selenium monosulfide cation	ses+
218	TeO	Tellurium monoxide	teo
219	Se₂^-	selenium diatomic anion	se2-
220	Se₂⁺	selenium diatomic cation	se2+
221	Te₂	Tellurium diatomic	te2
222	NaOH	sodium hydroxide	naoh
223	MgOH	magnesium hydroxide	mgoh
224	CaOH	Calcium monohydroxide	caoh
225	HCS	Thioformyl radical	hcs
226	HCS^-	Thioformyl anion	hcs-
227	HCS⁺	Thioformyl cation	hcs+
228	HNO^-	Nitrosyl hydride anion	hno-
229	HNS	Sulfur imide	hns
230	HO₂^-	Hydroperoxy anion	ho2-
231	CH₃O	Methoxy radical	ch3o
232	CH₃S	thiomethoxy	ch3s
233	H₂ONH₃	Water Ammonia Dimer	h2onh3
234	LiCl^-	lithium chloride anion	licl-
235	LiCl⁺	lithium chloride cation	licl+
236	NaF^-	sodium fluoride anion	naf-
237	KF	Potassium Fluoride	kf
238	NaCl^-	sodium chloride anion	nacl-
239	NaCl⁺	sodium chloride cation	nacl+
240	KCl	Potassium Chloride	kcl
241	CuF	Copper monofluoride	cuf
242	LiBr^-	lithium bromide anion	libr-
243	LiBr⁺	lithium bromide cation	libr+
244	CuCl	Copper monochloride	cucl
245	NaBr	Sodium Bromide	nabr
246	NaBr^-	sodium bromide anion	nabr-
247	NaBr⁺	sodium bromide cation	nabr+
248	KBr	Potassium Bromide	kbr
249	LiI	Lithium Iodide	lii
250	NaI	Sodium Iodide	nai
251	KI	Potassium Iodide	ki
252	LiF^-	lithium fluoride anion	lif-
253	BeF	Beryllium monofluoride	bef
254	BeF⁺	Beryllium monofluoride cation	bef+
255	BeCl	beryllium monochloride	becl
256	MgF	Magnesium monofluoride	mgf
257	MgF^-	magnesium fluoride anion	mgf-
258	CaF	Calcium monofluoride	caf
259	MgCl	magnesium monochloride	mgcl
260	MgCl^-	magnesium monochloride anion	mgcl-
261	MgCl⁺	magnesium monochloride cation	mgcl+
262	CaCl	calcium monochloride	cacl
263	ZnF^-	Zinc monofluoride anion	znf-
264	ZnF⁺	Zinc monofluoride cation	znf+
265	ZnCl	Zinc monochloride	zncl
266	BeCl^-	beryllium monochloride anion	becl-
267	BeCl⁺	beryllium monochloride cation	becl+
268	BF^-	Boron monofluoride anion	bf-
269	BF⁺	Boron monofluoride cation	bf+
270	AlF^-	Aluminum monofluoride anion	alf-
271	AlF⁺	Aluminum monofluoride cation	alf+
272	BCl	boron monochloride	bcl
273	BCl^-	boron monochloride anion	bcl-
274	BCl⁺	boron monochloride cation	bcl+
275	AlCl^-	aluminum monochloride anion	alcl-
276	AlCl⁺	aluminum monochloride cation	alcl+
277	AlI	Aluminum monoiodide	ali
278	CF^-	carbon monofluoride anion	cf-
279	CF⁺	carbon monofluoride cation	cf+
280	CCl	carbon monochloride	ccl
281	CCl^-	carbon monochloride anion	ccl-
282	CCl⁺	carbon monochloride cation	ccl+
283	SiCl^-	silicon monochloride anion	sicl-
284	SiCl⁺	silicon monochloride cation	sicl+
285	NF	nitrogen fluoride	nf
286	NF^-	nitrogen monofluorine anion	nf-
287	NF⁺	nitrogen monofluoirde cation	nf+
288	NCl^-	nitrogen monochloride anion	ncl-
289	NCl⁺	nitrogen monochloride cation	ncl+
290	PF	phosphorus monofluoride	pf
291	PF^-	phosphorus monofluoride anion	pf-
292	PF⁺	phosphorus monofluoride cation	pf+
293	PCl	phosphorus chloride	pcl
294	PCl^-	phosphorus monochloride anion	pcl-
295	PCl⁺	phosphorus monochloride cation	pcl+
296	SbF	Antimony monofluoride	sbf
297	SbCl	Antimony monochloride	sbcl
298	FO^-	flourine oxide anion	fo-
299	FO⁺	fluorine monoxide cation	fo+
300	ClO^-	chlorine monoxide anion	clo-
301	SF^-	sulfur monofluoride anion	sf-
302	SCl^-	sulfur monochloride anion	scl-
303	IO	Iodine monoxide	io
304	ClF^-	clorine monofluoride anion	clf-
305	BrF^-	bromine fluoride anion	brf-
306	BrF⁺	bromine fluoride cation	brf+
307	BrCl^-	bromine chloride anion	brcl-
308	BrCl⁺	bromine chloride cation	brcl+
309	IF	Iodine monofluoride	if
310	ICl	Iodine monochloride	icl
311	IBr	Iodine monobromide	ibr
312	I₂	Iodine diatomic	i2
313	I₂⁺	Iodine diatomic cation	i2+
314	DOCl	Hypochlorous acid-d	docl
315	HOI	Hypoiodous acid	hoi
316	FHF	Hydrogen difluoride	fhf
317	NH₂F	monofluoroamine	nh2f
318	H₂F₂	Hydrogen fluoride dimer	h2f2
319	CH₃I	methyl iodide	ch3i
320	SiH₃I	Silyl Iodide	sih3i
321	C₃⁺	carbon trimer cation	c3+
322	C₃H₃	Propargyl radical	propargyl
323	C₃H₃^-	Propargyl anion	c3h3-
324	C₃H₃⁺	cyclopropenyl cation	cpr+
325	C₃H₃⁺	Propargyl cation	c3h3+
326	Zn(CH₃)₂	dimethyl zinc	dmz
327	CuCN	Copper cyanide	cucn
328	N₃^-	azide anion	n3-
329	HCNN	diazomethyl radical	hcnn
330	CH₂N₂	diazirine	ch2n2
331	CH₂NN	diazomethane	ch2nn
332	NHCHNH₂	aminomethanimine	cn2h4
333	C₂H₅N	Aziridine	c2h5n
334	CH₂CHNH₂	aminoethene	aminoethene
335	CH₂NCH₃	N-methylmethanimine	nmm
336	NH₂BHNH₂	diaminoborane	nh2bhnh2
337	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
338	CNO^-	fulminate	cno-
339	NCO^-	cyanate	nco-
340	SCN	thiocyanato radical	scn
341	SCN^-	thiocyanide anion	scn-
342	BO₂	Boron dioxide	bo2
343	BO₂^-	Boron dioxide anion	bo2-
344	BO₂⁺	Boron dioxide cation	bo2+
345	N₂O⁺	Nitrous oxide cation	n2o+
346	CO₂^-	Carbon dioxide anion	co2-
347	OCS⁺	Carbonyl sulfide cation	cos+
348	SiO₂	silicon dioxide	sio2
349	CS₂⁺	Carbon disulfide cation	cs2+
350	SCTe	Carbon sulfide Telluride	scte
351	NO₂^-	Nitrogen dioxide anion	no2-
352	PO₂	Phosphorus dioxide	po2
353	PO₂^-	Phosphorus dioxide anion	po2-
354	PO₂⁺	Phosphorus dioxide cation	po2+
355	O₃^-	Ozone anion	o3-
356	O₃⁺	Ozone cation	o3+
357	SO₂^-	Sulfur dioxide anion	so2-
358	SO₂⁺	Sulfur dioxide cation	so2+
359	TeO₂	Tellurium Dioxide	teo2
360	CS₂H⁺	Carbon disulfide, protonated	cs2h+
361	HNCO	Isocyanic acid	hnco
362	HOCN	cyanic acid	hocn
363	HCO₂^-	formate anion	hco2-
364	HNNO	nitrosoazane	hnno
365	HOCO⁺	Hydrocarboxyl cation	hoco+
366	HNO₂	Nitrous acid	hno2
367	HNO₂⁺	nitrous acid cation	hno2+
368	CH₂CO⁺	Ketene cation	ch2co+
369	HCCOH	ethynol	hccoh
370	CH₂CHO	Vinyloxy radical	ch2cho
371	CH₃CO	Acetyl radical	ch3co
372	CH₃CO^-	Acetyl anion	ch3co-
373	CH₃CO⁺	acetyl cation	ch3co+
374	CH₂OOH	CH2OOH radical	ch2ooh
375	CH₃OO	methylperoxy radical	ch3oo
376	CH₃OO^-	methylperoxy anion	ch3oo-
377	CH₃OO⁺	methylperoxy cation	ch3oo+
378	CH₂CHOH	ethenol	ch2choh
379	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
380	CH₃OOH	Methyl peroxide	ch3ooh
381	H₂OH₂CO	water formaldehyde dimer	h2oh2co
382	CH₃OHH₂O	methanol water dimer	ch3ohh2o
383	H₂OCH₃OH	water methanol dimer	h2och3oh
384	ZnF₂	Zinc difluoride	znf2
385	ICN	Cyanogen iodide	icn
386	MgCl₂	Magnesium dichloride	mgcl2
387	ZnCl₂	Zinc dichloride	zncl2
388	CaF₂	Calcium difluoride	caf2
389	BrNO	Nitrosyl bromide	brno
390	INO	Nitrosyl iodide	ino
391	CF₂^-	Difluoromethylene anion	cf2-
392	CF₂⁺	Difluoromethylene cation	cf2+
393	CCl₂	dichloromethylene	ccl2
394	CCl₂^-	dichloromethylene anion	ccl2-
395	CCl₂⁺	dichloromethylene cation	ccl2+
396	SiCl₂	Dichlorosilylene	sicl2
397	FOO	Dioxygen monofluoride radical	foo
398	ClOO	chloroperoxy radical	cloo
399	ClOO⁺	chloroperoxy cation	cloo+
400	OClO⁺	Chlorine dioxide cation	oclo+
401	ClS₂	Sulfur chloride	cls2
402	NF₂	Difluoroamino radical	nf2
403	NF₂⁺	Difluoroamino cation	nf2+
404	SF₂⁺	sulfur difluoride cation	sf2+
405	Cl₂O	Dichlorine monoxide	cl2o
406	BrOCl	Bromine hypochlorite	brocl
407	BrOBr	Bromine oxide	brobr
408	I₃^-	triiodide	i3-
409	HCCF⁺	fluoroacetylene cation	hccf+
410	COHCl	Formyl chloride	cohcl
411	COHBr	Formyl bromide	cohbr
412	BHF₂	Difluoroborane	bhf2
413	BHCl₂	Borane, dichloro-	bhcl2
414	HOClO	Chlorous acid	hoclo
415	CH₂FI	fluoroiodomethane	ch2fi
416	CH₂ClI	chloroiodomethane	ch2cli
417	CH₂BrI	bromoiodomethane	ch2bri
418	CH₂I₂	Diiodomethane	ch2i2
419	CH₂CHF⁺	fluoroethene cation	ch2chf+
420	C₂H₃I	Vinyl iodide	c2h3i
421	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
422	C₂H₅I	Ethyl iodide	c2h5i
423	XeF₂	Xenon difluoride	xef2
424	C₄⁺	Carbon tetramer cation	c4+
425	H₂CCCCH₂	Butatriene	h2cccch2
426	CH₃CCCH₃	2-Butyne	c503173
427	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
428	B(CH₃)₃	trimethylborane	bme3
429	Al(CH₃)₃	trimethyl aluminum	tma
430	C(CH₃)₃	Tert-butyl radical	tbutyl
431	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
432	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
433	SiH(CH₃)₃	trimethylsilane	trimsi
434	C₂N₂⁺	Cyanogen cation	c2n2+
435	P₄	Phosphorus tetramer	p4
436	C₃H₇N	Azetidine	azet
437	C₂H₈N₂	Ethylenediamine	ethdiam
438	CH₃NHNHCH₃	dimethyl hydrazine	dmh
439	As(CH₃)₃	trimethyl arsine	tmas
440	Li₂O₂	dilithium dioxide	li2o2
441	B₂O₂	Diboron dioxide	b2o2
442	CO₃^--	carbonate	co3--
443	NO₃	Nitrogen trioxide	no3
444	SO₃^-	Sulfur trioxide anion	so3-
445	SO₃⁺	Sulfur trioxide cation	so3+
446	TeO₃	Tellurium trioxide	teo3
447	HCO₃^-	bicarbonate anion	hco3-
448	C₂H₂CO	cyclopropenone	c2h2co
449	HCCCHO	2-propynal	hcccho
450	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
451	H₂CS₃	thiocarbonic acid	h2cs3
452	CH₃COO^-	acetate anion	ch3coo-
453	H₃BO₃	Boric acid	h3bo3
454	C₃H₄O	2-Propyn-1-ol	c107197
455	C₃H₄O	allenol	c9000071
456	C₃H₄O	Methylketene	c6004440
457	NH₂CONH₂⁺	Urea cation	urea+
458	NH₂CSNH₂	Thiourea	thiourea
459	C₂H₄O₂	1,3-dioxetane	c2h4o2
460	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
461	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
462	HCOOHH₂O	Formic acid water dimer	hcoohh2o
463	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
464	C₂H₆O₂	1,2-Ethanediol	ethdiol
465	CH₃OOCH₃	dimethylperoxide	dmp
466	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
467	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
468	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
469	C₃H₇SH	1-Propanethiol	prsh
470	CH₃CHSHCH₃	2-Propanethiol	isoprsh
471	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
472	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
473	Na₂F₂	Sodium Fluoride Dimer	na2f2
474	Na₂Cl₂	Disodium dichloride	na2cl2
475	C₂F₂	difluoroacetylene	c2f2
476	C₂Cl₂	dichloroacetylene	c2cl2
477	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
478	BrONO	Bromine nitrite	brono
479	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
480	COFCl	Carbonic chloride fluoride	cofcl
481	COBr₂	Carbonic dibromide	cobr2
482	BF₃^-	Borane, trifluoro- anion	bf3-
483	AlF₂Cl	Aluminum chloride difluoride	alclf2
484	AlFCl₂	Aluminum dichloride fluoride	alcl2f
485	AlCl₃	Aluminum trichloride	alcl3
486	AlBr₃	Aluminum Bromide	albr3
487	ClO₃	Chlorine trioxide	clo3
488	ClO₃^-	chlorate anion	clo3-
489	BrO₃^-	Bromate anion	bro3-
490	CF₃	Trifluoromethyl radical	cf3
491	CCl₃	Trichloromethyl radical	ccl3
492	CCl₃^-	Trichloromethyl anion	ccl3-
493	CCl₃⁺	Trichloromethyl cation	ccl3+
494	SiCl₃	trichlorosilyl radical	sicl3
495	SiCl₃⁺	trichlorosilyl cation	sicl3+
496	FSSF	Difluorodisulfane	fssf
497	S₂F₂	Thio-thionyl fluoride	s2f2
498	SeOCl₂	selenium oxychloride	seocl2
499	NF₃^-	Nitrogen trifluoride anion	nf3-
500	NF₃⁺	Nitrogen trifluoride cation	nf3+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

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+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

100

Iron atom

101

Xenon atom

102

NeH⁺

neon hydrogen cation

neh+

103

XeH⁺

Xenon, protonated

xeh+

104

Cobalt atom

cobalt

105

Nickel atom

106

Li₂^-

lithium diatomic anion

li2-

107

NaLi^-

lithium sodium anion

lina-

108

NaLi⁺

lithium sodium cation

lina+

109

Cu₂

Copper diatomic

cu2

110

Be₂^-

Beryllium diatomic anion

be2-

111

Be₂⁺

Beryllium diatomic cation

be2+

112

Mg₂^-

magnesium diatomic anion

mg2-

113

Mg₂⁺

magnesium diatomic cation

mg2+

114

B₂^-

Boron diatomic anion

b2-

115

Al₂

Aluminum diatomic

al2

116

Al₂^-

aluminum diatomic anion

al2-

117

Al₂⁺

aluminum diatomic cation

al2+

118

BC^-

boron monocarbide anion

bc-

119

BC⁺

boron monocarbide cation

bc+

120

C₂^-

carbon diatomic anion

c2-

121

SiC^-

silicon monocarbide anion

sic-

122

SiC⁺

silicon monocarbide cation

sic+

123

Si₂

Silicon diatomic

si2

124

Si₂^-

silcon diatomic anion

si2-

125

Si₂⁺

silcon diatomic cation

si2+

126

C₂H⁺

Ethynyl cation

c2h+

127

ZnCH₂

Zinc methylene

znch2

128

CCH₂

vinylidene

129

CuCH₃

monomethyl copper

cuch3

130

ZnCH₃

Zinc monomethyl

znch3

131

CH₃CH

methylmethylene

ch3ch

132

CH₂SiH₂

silaethylene

ch2sih2

133

C₂H₅⁺

Ethyl cation

c2h5+

134

CH₃SiH₃

methyl silane

ch3sih3

135

LiN⁺

Lithium Nitride cation

lin+

136

BeN^-

Beryllium mononitride anion

ben-

137

BN^-

boron nitride anion

bn-

138

AlN^-

aluminum mononitride anion

aln-

139

AlN⁺

aluminum mononitride cation

aln+

140

BN⁺

boron nitride cation

bn+

141

AlN

Aluminum nitride

aln

142

CN⁺

Cyano cation

cn+

143

Carbon monophosphide

144

CP^-

carbon monophosphide anion

cp-

145

CP⁺

carbon monophosphide cation

cp+

146

SiN

Silicon nitride

sin

147

SiN^-

silicon mononitride anion

sin-

148

SiN⁺

silicon mononitride cation

sin+

149

SiP^-

Silicon monophosphide anion

sip-

150

SiP⁺

Silicon monophosphide cation

sip+

151

TiN

Titanium mononitride

tin

152

PN^-

phosphorus nitride anion

pn-

153

PN⁺

phosphorus nitride cation

pn+

154

P₂^-

phosphorus diatomic anion

p2-

155

P₂⁺

phosphorus diatomic cation

p2+

156

SbN

Antimony nitride

sbn

157

As₂

Arsenic diatomic

as2

158

HNB

hydrogen nitrogen boron

hnb

159

HCN^-

Hydrogen cyanide anion

hcn-

160

NNH

Dinitrogen monohydride

nnh

161

HPO

Hydrogen phosphorus oxide

hpo

162

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

163

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

164

H₂CN⁺

hydrocyanonium cation

h2cn+

165

HCNH⁺

N-protonated HCN

hcnh+

166

P₂H₄

Diphosphine

p2h4

167

CH₃NH₃⁺

protonated methylamine

ch3nh3+

168

LiO^-

lithium oxide anion

lio-

169

LiO⁺

lithium oxide cation

lio+

170

NaO^-

sodium oxide anion

nao-

171

NaO⁺

sodium oxide cation

nao+

172

CuO

Copper Monoxide

cuo

173

BeO^-

Beryllium monoxide anion

beo-

174

BeS

beryllium sulfide

bes

175

MgO

magnesium oxide

mgo

176

MgO^-

magnesium oxide anion

mgo-

177

MgO⁺

magnesium oxide cation

mgo+

178

MgS

magnesium sulfide

mgs

179

MgS^-

magnesium sulfide anion

mgs-

180

MgS⁺

magnesium sulfide cation

mgs+

181

ZnO

zinc monoxide

zno

182

ZnS

Zinc sulfide

zns

183

BeS^-

Beryllium monosulfide anion

bes-

184

BeS⁺

Beryllium monosulfide cation

bes+

185

BO^-

boron monoxide anion

bo-

186

AlO

Aluminum monoxide

alo

187

AlO^-

Aluminum monoxide anion

alo-

188

AlO⁺

aluminum monoxide cation

alo+

189

boron sulfide

190

BS^-

boron monosulfide anion

bs-

191

BS⁺

boron monosulfide cation

bs+

192

AlS

Aluminum sulfide

als

193

AlS^-

aluminum monosulfide anion

als-

194

AlS⁺

aluminum monosulfide cation

als+

195

BO⁺

boron monoxide cation

bo+

196

CS^-

carbon monosulfide anion

cs-

197

CS⁺

carbon monosulfide cation

cs+

198

SiO^-

silicon monoxide anion

sio-

199

SiO⁺

silicon monoxide cation

sio+

200

SiS^-

silicon monosulfide anion

sis-

201

SiS⁺

silicon monosulfide cation

sis+

202

CSe^-

Carbon monoselenide anion

cse-

203

CSe⁺

Carbon monoselenide cation

cse+

204

NS⁺

nitrogen sulfide cation

ns+

205

PO^-

phosphorus monoxide anion

po-

206

PO⁺

phosphorus monoxide cation

po+

207

PS^-

phosphorus monosulfide anion

ps-

208

PS⁺

phosphorus monosulfide cation

ps+

209

AsO

Arsenic monoxide

aso

210

SO^-

sulfur monoxide anion

so-

211

S₂^-

sulfur diatomic anion

s2-

212

S₂⁺

sulfur diatomic cation

s2+

213

SeO^-

selenium monoxide anion

seo-

214

SeO⁺

selenium monoxide cation

seo+

215

SeS

Selenium monosulfide

ses

216

SeS^-

selenium monosulfide anion

ses-

217

SeS⁺

selenium monosulfide cation

ses+

218

TeO

Tellurium monoxide

teo

219

Se₂^-

selenium diatomic anion

se2-

220

Se₂⁺

selenium diatomic cation

se2+

221

Te₂

Tellurium diatomic

te2

222

NaOH

sodium hydroxide

naoh

223

MgOH

magnesium hydroxide

mgoh

224

CaOH

Calcium monohydroxide

caoh

225

HCS

Thioformyl radical

hcs

226

HCS^-

Thioformyl anion

hcs-

227

HCS⁺

Thioformyl cation

hcs+

228

HNO^-

Nitrosyl hydride anion

hno-

229

HNS

Sulfur imide

hns

230

HO₂^-

Hydroperoxy anion

ho2-

231

CH₃O

Methoxy radical

ch3o

232

CH₃S

thiomethoxy

ch3s

233

H₂ONH₃

Water Ammonia Dimer

h2onh3

234

LiCl^-

lithium chloride anion

licl-

235

LiCl⁺

lithium chloride cation

licl+

236

NaF^-

sodium fluoride anion

naf-

237

Potassium Fluoride

238

NaCl^-

sodium chloride anion

nacl-

239

NaCl⁺

sodium chloride cation

nacl+

240

KCl

Potassium Chloride

kcl

241

CuF

Copper monofluoride

cuf

242

LiBr^-

lithium bromide anion

libr-

243

LiBr⁺

lithium bromide cation

libr+

244

CuCl

Copper monochloride

cucl

245

NaBr

Sodium Bromide

nabr

246

NaBr^-

sodium bromide anion

nabr-

247

NaBr⁺

sodium bromide cation

nabr+

248

KBr

Potassium Bromide

kbr

249

LiI

Lithium Iodide

lii

250

NaI

Sodium Iodide

nai

251

Potassium Iodide

252

LiF^-

lithium fluoride anion

lif-

253

BeF

Beryllium monofluoride

bef

254

BeF⁺

Beryllium monofluoride cation

bef+

255

BeCl

beryllium monochloride

becl

256

MgF

Magnesium monofluoride

mgf

257

MgF^-

magnesium fluoride anion

mgf-

258

CaF

Calcium monofluoride

caf

259

MgCl

magnesium monochloride

mgcl

260

MgCl^-

magnesium monochloride anion

mgcl-

261

MgCl⁺

magnesium monochloride cation

mgcl+

262

CaCl

calcium monochloride

cacl

263

ZnF^-

Zinc monofluoride anion

znf-

264

ZnF⁺

Zinc monofluoride cation

znf+

265

ZnCl

Zinc monochloride

zncl

266

BeCl^-

beryllium monochloride anion

becl-

267

BeCl⁺

beryllium monochloride cation

becl+

268

BF^-

Boron monofluoride anion

bf-

269

BF⁺

Boron monofluoride cation

bf+

270

AlF^-

Aluminum monofluoride anion

alf-

271

AlF⁺

Aluminum monofluoride cation

alf+

272

BCl

boron monochloride

bcl

273

BCl^-

boron monochloride anion

bcl-

274

BCl⁺

boron monochloride cation

bcl+

275

AlCl^-

aluminum monochloride anion

alcl-

276

AlCl⁺

aluminum monochloride cation

alcl+

277

AlI

Aluminum monoiodide

ali

278

CF^-

carbon monofluoride anion

cf-

279

CF⁺

carbon monofluoride cation

cf+

280

CCl

carbon monochloride

ccl

281

CCl^-

carbon monochloride anion

ccl-

282

CCl⁺

carbon monochloride cation

ccl+

283

SiCl^-

silicon monochloride anion

sicl-

284

SiCl⁺

silicon monochloride cation

sicl+

285

nitrogen fluoride

286

NF^-

nitrogen monofluorine anion

nf-

287

NF⁺

nitrogen monofluoirde cation

nf+

288

NCl^-

nitrogen monochloride anion

ncl-

289

NCl⁺

nitrogen monochloride cation

ncl+

290

phosphorus monofluoride

291

PF^-

phosphorus monofluoride anion

pf-

292

PF⁺

phosphorus monofluoride cation

pf+

293

PCl

phosphorus chloride

pcl

294

PCl^-

phosphorus monochloride anion

pcl-

295

PCl⁺

phosphorus monochloride cation

pcl+

296

SbF

Antimony monofluoride

sbf

297

SbCl

Antimony monochloride

sbcl

298

FO^-

flourine oxide anion

fo-

299

FO⁺

fluorine monoxide cation

fo+

300

ClO^-

chlorine monoxide anion

clo-

301

SF^-

sulfur monofluoride anion

sf-

302

SCl^-

sulfur monochloride anion

scl-

303

Iodine monoxide

304

ClF^-

clorine monofluoride anion

clf-

305

BrF^-

bromine fluoride anion

brf-

306

BrF⁺

bromine fluoride cation

brf+

307

BrCl^-

bromine chloride anion

brcl-

308

BrCl⁺

bromine chloride cation

brcl+

309

Iodine monofluoride

310

ICl

Iodine monochloride

icl

311

IBr

Iodine monobromide

ibr

312

I₂

Iodine diatomic

313

I₂⁺

Iodine diatomic cation

i2+

314

DOCl

Hypochlorous acid-d

docl

315

HOI

Hypoiodous acid

hoi

316

FHF

Hydrogen difluoride

fhf

317

NH₂F

monofluoroamine

nh2f

318

H₂F₂

Hydrogen fluoride dimer

h2f2

319

CH₃I

methyl iodide

ch3i

320

SiH₃I

Silyl Iodide

sih3i

321

C₃⁺

carbon trimer cation

c3+

322

C₃H₃

Propargyl radical

propargyl

323

C₃H₃^-

Propargyl anion

c3h3-

324

C₃H₃⁺

cyclopropenyl cation

cpr+

325

C₃H₃⁺

Propargyl cation

c3h3+

326

Zn(CH₃)₂

dimethyl zinc

dmz

327

CuCN

Copper cyanide

cucn

328

N₃^-

azide anion

n3-

329

HCNN

diazomethyl radical

hcnn

330

CH₂N₂

diazirine

ch2n2

331

CH₂NN

diazomethane

ch2nn

332

NHCHNH₂

aminomethanimine

cn2h4

333

C₂H₅N

Aziridine

c2h5n

334

CH₂CHNH₂

aminoethene

335

CH₂NCH₃

N-methylmethanimine

nmm

336

NH₂BHNH₂

diaminoborane

nh2bhnh2

337

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

338

CNO^-

fulminate

cno-

339

NCO^-

cyanate

nco-

340

SCN

thiocyanato radical

scn

341

SCN^-

thiocyanide anion

scn-

342

BO₂

Boron dioxide

bo2

343

BO₂^-

Boron dioxide anion

bo2-

344

BO₂⁺

Boron dioxide cation

bo2+

345

N₂O⁺

Nitrous oxide cation

n2o+

346

CO₂^-

Carbon dioxide anion

co2-

347

OCS⁺

Carbonyl sulfide cation

cos+

348

SiO₂

silicon dioxide

sio2

349

CS₂⁺

Carbon disulfide cation

cs2+

350

SCTe

Carbon sulfide Telluride

scte

351

NO₂^-

Nitrogen dioxide anion

no2-

352

PO₂

Phosphorus dioxide

po2

353

PO₂^-

Phosphorus dioxide anion

po2-

354

PO₂⁺

Phosphorus dioxide cation

po2+

355

O₃^-

Ozone anion

o3-

356

O₃⁺

Ozone cation

o3+

357

SO₂^-

Sulfur dioxide anion

so2-

358

SO₂⁺

Sulfur dioxide cation

so2+

359

TeO₂

Tellurium Dioxide

teo2

360

CS₂H⁺

Carbon disulfide, protonated

cs2h+

361

HNCO

Isocyanic acid

hnco

362

HOCN

cyanic acid

hocn

363

HCO₂^-

formate anion

hco2-

364

HNNO

nitrosoazane

hnno

365

HOCO⁺

Hydrocarboxyl cation

hoco+

366

HNO₂

Nitrous acid

hno2

367

HNO₂⁺

nitrous acid cation

hno2+

368

CH₂CO⁺

Ketene cation

ch2co+

369

HCCOH

ethynol

hccoh

370

CH₂CHO

Vinyloxy radical

ch2cho

371

CH₃CO

Acetyl radical

ch3co

372

CH₃CO^-

Acetyl anion

ch3co-

373

CH₃CO⁺

acetyl cation

ch3co+

374

CH₂OOH

CH2OOH radical

ch2ooh

375

CH₃OO

methylperoxy radical

ch3oo

376

CH₃OO^-

methylperoxy anion

ch3oo-

377

CH₃OO⁺

methylperoxy cation

ch3oo+

378

CH₂CHOH

ethenol

ch2choh

379

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

380

CH₃OOH

Methyl peroxide

ch3ooh

381

H₂OH₂CO

water formaldehyde dimer

h2oh2co

382

CH₃OHH₂O

methanol water dimer

ch3ohh2o

383

H₂OCH₃OH

water methanol dimer

h2och3oh

384

ZnF₂

Zinc difluoride

znf2

385

ICN

Cyanogen iodide

icn

386

MgCl₂

Magnesium dichloride

mgcl2

387

ZnCl₂

Zinc dichloride

zncl2

388

CaF₂

Calcium difluoride

caf2

389

BrNO

Nitrosyl bromide

brno

390

INO

Nitrosyl iodide

ino

391

CF₂^-

Difluoromethylene anion

cf2-

392

CF₂⁺

Difluoromethylene cation

cf2+

393

CCl₂

dichloromethylene

ccl2

394

CCl₂^-

dichloromethylene anion

ccl2-

395

CCl₂⁺

dichloromethylene cation

ccl2+

396

SiCl₂

Dichlorosilylene

sicl2

397

FOO

Dioxygen monofluoride radical

foo

398

ClOO

chloroperoxy radical

cloo

399

ClOO⁺

chloroperoxy cation

cloo+

400

OClO⁺

Chlorine dioxide cation

oclo+

401

ClS₂

Sulfur chloride

cls2

402

NF₂

Difluoroamino radical

nf2

403

NF₂⁺

Difluoroamino cation

nf2+

404

SF₂⁺

sulfur difluoride cation

sf2+

405

Cl₂O

Dichlorine monoxide

cl2o

406

BrOCl

Bromine hypochlorite

brocl

407

BrOBr

Bromine oxide

brobr

408

I₃^-

triiodide

i3-

409

HCCF⁺

fluoroacetylene cation

hccf+

410

COHCl

Formyl chloride

cohcl

411

COHBr

Formyl bromide

cohbr

412

BHF₂

Difluoroborane

bhf2

413

BHCl₂

Borane, dichloro-

bhcl2

414

HOClO

Chlorous acid

hoclo

415

CH₂FI

fluoroiodomethane

ch2fi

416

CH₂ClI

chloroiodomethane

ch2cli

417

CH₂BrI

bromoiodomethane

ch2bri

418

CH₂I₂

Diiodomethane

ch2i2

419

CH₂CHF⁺

fluoroethene cation

ch2chf+

420

C₂H₃I

Vinyl iodide

c2h3i

421

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

422

C₂H₅I

Ethyl iodide

c2h5i

423

XeF₂

Xenon difluoride

xef2

424

C₄⁺

Carbon tetramer cation

c4+

425

H₂CCCCH₂

Butatriene

h2cccch2

426

CH₃CCCH₃

2-Butyne

c503173

427

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

428

B(CH₃)₃

trimethylborane

bme3

429

Al(CH₃)₃

trimethyl aluminum

tma

430

C(CH₃)₃

Tert-butyl radical

tbutyl

431

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

432

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

433

SiH(CH₃)₃

trimethylsilane

trimsi

434

C₂N₂⁺

Cyanogen cation

c2n2+

435

P₄

Phosphorus tetramer

436

C₃H₇N

Azetidine

azet

437

C₂H₈N₂

Ethylenediamine

ethdiam

438

CH₃NHNHCH₃

dimethyl hydrazine

dmh

439

As(CH₃)₃

trimethyl arsine

tmas

440

Li₂O₂

dilithium dioxide

li2o2

441

B₂O₂

Diboron dioxide

b2o2

442

CO₃^--

carbonate

co3--

443

NO₃

Nitrogen trioxide

no3

444

SO₃^-

Sulfur trioxide anion

so3-

445

SO₃⁺

Sulfur trioxide cation

so3+

446

TeO₃

Tellurium trioxide

teo3

447

HCO₃^-

bicarbonate anion

hco3-

448

C₂H₂CO

cyclopropenone

c2h2co

449

HCCCHO

2-propynal

hcccho

450

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

451

H₂CS₃

thiocarbonic acid

h2cs3

452

CH₃COO^-

acetate anion

ch3coo-

453

H₃BO₃

Boric acid

h3bo3

454

C₃H₄O

2-Propyn-1-ol

c107197

455

C₃H₄O

allenol

c9000071

456

C₃H₄O

Methylketene

c6004440

457

NH₂CONH₂⁺

Urea cation

urea+

458

NH₂CSNH₂

Thiourea

thiourea

459

C₂H₄O₂

1,3-dioxetane

c2h4o2

460

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

461

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

462

HCOOHH₂O

Formic acid water dimer

hcoohh2o

463

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

464

C₂H₆O₂

1,2-Ethanediol

ethdiol

465

CH₃OOCH₃

dimethylperoxide

dmp

466

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

467

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

468

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

469

C₃H₇SH

1-Propanethiol

prsh

470

CH₃CHSHCH₃

2-Propanethiol

isoprsh

471

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

472

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

473

Na₂F₂

Sodium Fluoride Dimer

na2f2

474

Na₂Cl₂

Disodium dichloride

na2cl2

475

C₂F₂

difluoroacetylene

c2f2

476

C₂Cl₂

dichloroacetylene

c2cl2

477

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

478

BrONO

Bromine nitrite

brono

479

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

480

COFCl

Carbonic chloride fluoride

cofcl

481

COBr₂

Carbonic dibromide

cobr2

482

BF₃^-

Borane, trifluoro- anion

bf3-

483

AlF₂Cl

Aluminum chloride difluoride

alclf2

484

AlFCl₂

Aluminum dichloride fluoride

alcl2f

485

AlCl₃

Aluminum trichloride

alcl3

486

AlBr₃

Aluminum Bromide

albr3

487

ClO₃

Chlorine trioxide

clo3

488

ClO₃^-

chlorate anion

clo3-

489

BrO₃^-

Bromate anion

bro3-

490

CF₃

Trifluoromethyl radical

cf3

491

CCl₃

Trichloromethyl radical

ccl3

492

CCl₃^-

Trichloromethyl anion

ccl3-

493

CCl₃⁺

Trichloromethyl cation

ccl3+

494

SiCl₃

trichlorosilyl radical

sicl3

495

SiCl₃⁺

trichlorosilyl cation

sicl3+

496

FSSF

Difluorodisulfane

fssf

497

S₂F₂

Thio-thionyl fluoride

s2f2

498

SeOCl₂

selenium oxychloride

seocl2

499

NF₃^-

Nitrogen trifluoride anion

nf3-

500

NF₃⁺

Nitrogen trifluoride cation

nf3+

501

SbF₃

Antimony Trifluoride

sbf3

502

SbCl₃

Antimony Trichloride

sbcl3

503

AsBr₃

Arsenic tribromide

asbr3

504

NI₃

Nitrogen triiodide

ni3

505

PI₃

Phosphorus triiodide

pi3

506

ClSSCl

Disulfur dichloride

s2cl2

507

BrF₃

Bromine trifluoride

brf3

508

IF₃

iodone trifluoride

if3

509

CHF₂Cl

difluorochloromethane

chf2cl

510

CHF₂I

difluoroiodomethane

chf2i

511

CHFClI

fluorochloroiodomethane

chfcli

512

CHCl₂I

dichloroiodomethane

chcl2i

513

CHClBr₂

Methane, dibromochloro-

chclbr2

514

CHI₃

Iodoform

chi3

515

C₂H₂F₂

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

c2h2f2e

516

C₂H₂F₂

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

c2h2f2z

517

CHClCHCl

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

chclchcle

518

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

519

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

520

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

521

CH₂CFCH₃

2-fluoropropene

2fpro

522

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

523

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

524

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

525

C₅H₅^-

cylopentadienyl anion

c5h5-

526

C₅H₆

1,3-Cyclopentadiene

c542927

527

C₅H₆

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

c78808

528

C₅H₆

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

c2004695

529

C₅H₆

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

c1574409

530

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

531

C₅H₆

Cyclopropylacetylene

c6746947

532

C₅H₇

1,3-pentadienyl radical

pdyl

533

C₅H₇

cyclopentenyl radical

cpyl

534

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

535

C₅H₈

1,2-Pentadiene

c591957

536

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

537

C₅H₈

1,3-Pentadiene, (E)-

c2004708

538

C₅H₈

1,4-Pentadiene

c591935

539

C₅H₈

2,3-Pentadiene

c591968

540

C₅H₈

Cyclobutane, methylene-

c1120565

541

C₅H₈

Cyclopentene

c142290

542

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

543

C₅H₁₀

1-Butene, 2-methyl-

c563462

544

C₅H₁₀

2-Butene, 2-methyl-

c513359

545

C₅H₁₀

2-Pentene, (E)-

c646048

546

C₅H₁₀

2-Pentene, (Z)-

c627203

547

C₅H₁₀

Cyclopentane

c287923

548

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

549

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

550

C₅H₁₂

Butane, 2-methyl-

buta2

551

C₅H₁₂

Pentane

pentane

552

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

553

Si(CH₃)₄

tetramethylsilane

tms

554

N₂O₃

Dinitrogen trioxide

n2o3

555

C₃H₂N₂

Malononitrile

c3h2n2

556

C₂H₃N₃

1H-1,2,4-Triazole

c288880

557

C₃H₄N₂

1H-Pyrazole

1hpyraz

558

C₄H₅N

(E)-2-Butenenitrile

c627269

559

C₄H₅N

(Z)-2-Butenenitrile

c1190767

560

C₄H₅N

2H-pyrrole

pyrrole2

561

C₄H₅N

3H-pyrrole

pyrrole3

562

C₄H₅N

Cyclopropanecarbonitrile

c5500210

563

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

564

C₃H₆N₂

3-Aminopropionitrile

c151188

565

C₅H₈

Bicyclo[2.1.0]pentane

c185944

566

C₅H₈

Spiropentane

c157404

567

C₄H₉N

Cyclobutylamine

cbam

568

C₄H₉N

Pyrrolidine

pyrrolidine

569

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

570

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

571

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

572

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

573

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

574

C₃O₂⁺

Carbon suboxide cation

c3o2+

575

CaCO₃

Calcium Carbonate

caco3

576

PO₄^---

phosphate

po4---

577

SO₄^--

sulfate

so4--

578

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

579

H₂SO₄

Sulfuric acid

h2so4

580

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

581

CH₃NO₃

Methyl nitrate

ch3no3

582

C₄H₄O⁺

Furan cation

furan+

583

C₄H₄S

Thiophene

furans

584

C₃H₄O₂

β–Propiolactone

beta

585

C₃H₄O₂

2-Propenoic acid

propenoic2

586

C₃H₄O₂

propanedial

587

C₃H₄O₂

propenalol

588

C₂H₄O₃

trioxolane124

triox

589

HOCH₂COOH

Hydroxyacetic acid

hac

590

CH₂CHCONH₂

Acrylamide

c79061

591

CH₅N₃S

Hydrazinecarbothioamide

c79196

592

H₂NCH₂COOH

Glycine

glycine

593

C₄H₆O

cis-2-butenal

butenal2c

594

C₄H₆O

Cyclobutanone

cbutone

595

C₄H₆O

Furan, 2,3-dihydro-

furan23h

596

C₄H₆O

Furan, 2,5-dihydro-

furan25h

597

CHOCHCHCH₃

2-Butenal

butenal2

598

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

599

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

600

C₂H₆N₂O

Urea, methyl-

c598505

601

C₃H₆O₂

1,3-Dioxolane

dioxolane

602

CH₃COOCH₃

methyl acetate

aame

603

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

604

C₃H₇NO

dimethylformamide

dmf

605

C₃H₇NO

Propanamide

propanam

606

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

607

C₄H₈O

Cyclobutanol

c2919235

608

C₄H₈O

Furan, tetrahydro-

thf

609

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

610

CH₃COCH₂CH₃

2-Butanone

buta2one

611

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

612

CHOCH₂CH₂CH₃

Butanal

butanal

613

C₃H₈O₂

1,3-Propanediol

c504632

614

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

615

C₃H₈O₂

Methane, dimethoxy-

c109875

616

C₃H₈O₂

Propylene glycol

c57556

617

C₃H₈S₂

1,3-Propanedithiol

c109808

618

C₄H₁₀O

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

butanol2

619

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

620

C₄H₁₀O

Propane, 2-methoxy-

c598538

621

C₄H₁₀O⁺

1-Butanol cation

butanol1+

622

C₂H₅SC₂H₅

Diethyl sulfide

etset

623

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

624

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

625

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

626

FNO₃

Fluorine nitrate

fno3

627

TiCl₄

Titanium tetrachloride

ticl4

628

ClO₄^-

perchlorate anion

clo4-

629

BF₄^-

tetrafluoroboron anion

bf4-

630

ClFO₃

Perchloryl fluoride

clfo3

631

SO₂Cl₂

Sulfuryl chloride

so2cl2

632

F₃NO

Nitrogen trifluoride oxide

f3no

633

F₃PO

Phosphoryl fluoride

pf3o

634

Cl₃PO

Phosphoryl chloride

pcl3o

635

CF₄

Carbon tetrafluoride

cf4

636

SiF₄

Silicon tetrafluoride

sif4

637

CFCl₃

Trichloromonofluoromethane

cfcl3

638

CCl₄⁺

Carbon tetrachloride cation

ccl4+

639

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

640

SiCl₄

Silane, tetrachloro-

sicl4

641

CF₃I

trifluoroiodomethane

cf3i

642

CCl₃I

trichloroiodomethane

ccl3i

643

CFClBrI

fluorochlorobromoiodomethane

cfclbri

644

CF₂I₂

difluorodiiodomethane

cf2i2

645

CCl₂I₂

dichlorodiiodomethane

ccl2i2

646

CBr₃I

tribromoiododmethane

cbr3i

647

CI₄

tetraiodomethane

ci4

648

SiI₄

silicon tetraiodide

sii4

649

C₂HF₃

Trifluoroethylene

c2hf3

650

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

651

CHClCCl₂

Trichloroethylene

chclccl2

652

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

653

HSO₃F

Fluorosulfonic acid

hso3f

654

CHClCCHCl

1,3-dichloroallene

chclcchcl

655

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

656

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

657

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

658

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

659

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

660

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

661

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

662

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

663

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

664

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

665

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

666

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

667

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

668

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

669

CH₃CClCHCH₃

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

bute2cl2e

670

CH₃CClCHCH₃

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

bute2cl2z

671

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

672

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

673

C₄H₉F

1-fluorobutane

butaf1

674

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

675

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

676

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

677

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

678

XeF₄

Xenon tetrafluoride

xef4

679

C₆H₄

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

c6h4e

680

C₆H₄

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

c6h4z

681

C₆H₄

Benzyne

benzyne

682

C₆H₅

phenyl

683

C₆H₆

2,4-Hexadiyne

hexadiyne

684

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

685

C₆H₆⁺

Benzene cation

c6h6+

686

C₆H₈

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

c821078

687

C₆H₈

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

hexatri135

688

C₆H₈

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

hetr234c

689

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

690

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

691

C₆H₈

3-Methylenecyclopentene

c930267

692

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

693

C₆H₈

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

c30830207

694

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

695

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

696

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

697

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

698

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

699

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

700

C₆H₁₀

1-Hexyne

hexyne1

701

C₆H₁₀

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

hexdi24ee

702

C₆H₁₀

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

hexdi24ez

703

C₆H₁₀

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

hexdi24zz

704

C₆H₁₀

2-Hexyne

c764352

705

C₆H₁₀

cyclohexene

706

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

707

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

708

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

709

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

710

C₆H₁₂

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

dmcb12t

711

C₆H₁₂

(E)-2-Hexene

e2hexene

712

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

713

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

714

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

715

C₆H₁₂

3-methylenepentane

c760214

716

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

717

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

718

C₆H₁₂

Cyclohexane

cyclohexane

719

C₆H₁₂

Cyclopentane, methyl-

c96377

720

C₆H₁₂

Ethylcyclobutane

c4806615

721

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

722

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

723

C₆H₁₄

Hexane

hexane

724

C₆H₁₄

Pentane, 2-methyl-

penta2

725

C₆H₁₄

Pentane, 3-methyl-

penta3

726

C₄N₂

2-Butynedinitrile

c4n2

727

C₂H₂N₄

sym-tetrazine

ttz

728

C₃H₃N₃

1,3,5-Triazine

triazine135

729

CH₃N₅

5-Aminotetrazole

c4418615

730

C₄H₄N₂

1,3-Diazine

diazine13

731

C₄H₄N₂

Pyrazine

pyrazine

732

C₄H₄N₂

Pyridazine

pyridazine

733

C₄H₄N₂

Succinonitrile

c110612

734

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

735

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

736

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

737

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

738

C₅H₅N

E-2,4-pentadienenitrile

bdcn

739

C₅H₅N

Pyridine

pyridine

740

B₃N₃H₆

borazine

741

C₆H₆

Fulvene

fulvene

742

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

743

C₅H₇N

(E)-2-Pentenenitrile

c26294984

744

C₅H₇N

(E)-3-Pentenenitrile

c16529661

745

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

746

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

747

C₅H₇N

Cyclobutanecarbonitrile

c4426113

748

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

749

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

750

C₅H₉N

Pentanenitrile

c110598

751

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

752

C₅H₁₁N

Cyclopentanamine

cypentam

753

C₅H₁₁N

Piperidine

piper

754

C₄H₁₂N₂

1,2-Butanediamine

c4426486

755

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

756

Li₂CO₃

Lithium Carbonate

li2co3

757

C₂O₄^--

oxalate anion

c2o4

758

N₂O₄

Dinitrogen tetroxide

n2o4

759

C₂H₃NO₃

Oxamic acid

oxamic

760

C₄H₄O₂

2(5H)-Furanone

furanone

761

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

762

C₂H₄N₂O₂

Oxalamide

oxalamide

763

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

764

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

765

C₄H₅NO

3-Methylisoxazole

isox3m

766

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

767

C₄H₅NS

4-Methylthiazole

c693958

768

C₅H₆S

Thiophene, 2-methyl-

c554143

769

C₅H₆S

Thiophene, 3-methyl-

c616444

770

C₄H₆O₂

2,3-Butanedione

c431038

771

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

772

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

773

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

774

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

775

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

776

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

777

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

778

C₄H₆OS

Vinyl sulfoxide

c1115157

779

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

780

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

781

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

782

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

783

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

784

C₄H₇NO

2-Pyrrolidinone

c616455

785

C₄H₇NO

Methacrylamide

c79390

786

C₄H₇NO

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

c1120645

787

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

788

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

789

CH₃CH(NH₂)COOH

Alanine

alanine

790

CH₃NHCH₂COOH

Sarcosine

sarcosine

791

NH₂CH₂CH₂COOH

β–alanine

betaalanine

792

NH₂COOC₂H₅

Urethane

urethane

793

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

794

C₅H₈O

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

c1487156

795

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

796

NH₂CONHC₂H₅

Urea, ethyl-

c625525

797

C₄H₈O₂

1,3-Dioxane

dioxan13

798

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

799

C₄H₈O₂

1,4-Dioxane

dioxan14

800

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

801

C₄H₈OS

s-Ethyl thioacetate

c625605

802

C₃H₈O₃

1,2,3-Propanetriol

glycerin

803

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

804

C₄H₉NO

Butanamide

c541355

805

C₄H₉NO

Propanamide, 2-methyl-

c563837

806

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

807

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

808

C₅H₁₀O

2-Pentanone

mpk

809

C₅H₁₀O

Cyclopentanol

c96413

810

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

811

C₅H₁₀O

Pentanal

pal

812

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

813

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

814

C₅H₁₀S

Cyclopentanethiol

c1679078

815

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

816

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

817

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

818

C₄H₁₀O₂

1,3-Butanediol

budiol13

819

C₄H₁₀O₂

1,4-Butanediol

budiol14

820

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

821

C₄H₁₀OS

Diethyl sulfoxide

c70291

822

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

823

C₄H₁₁NO

Diethylhydroxylamine

c3710847

824

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

825

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

826

C₅H₁₂O

1-Pentanol

pentanol1

827

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

828

C₅H₁₂O

2-Pentanol

peol2

829

C₅H₁₂O

3-Pentanol

pentan3ol

830

C₅H₁₂O

Butane, 1-methoxy-

meobu

831

C₅H₁₂O

Propane, 1-ethoxy-

proet

832

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

833

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

834

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

835

C₅H₁₂S

1-Pentanethiol

c110667

836

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

837

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

838

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

839

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

840

C₅H₁₂S

Ethyl propyl sulfide

c4110503

841

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

842

C₅H₁₂S

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

c6163640

843

CF₃CN

Acetonitrile, trifluoro-

cf3cn

844

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

845

B₂F₄

Diboron tetrafluoride

b2f4

846

C₂F₄

Tetrafluoroethylene

c2f4

847

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

848

C₂FCl₃

fluorotrichloroethene

c2fcl3

849

C₂Cl₄

Tetrachloroethylene

c2cl4

850

AsF₅

Arsenic pentafluoride

asf5

851

PCl₅

Phosphorus pentachloride

pcl5

852

SbCl₅

Antimony pentachloride

sbcl5

853

BrF₅

bromine pentafluoride

brf5

854

ClF₅

chlorinepentafluoride

clf5

855

IF₅

pentafluoroiodine

if5

856

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

857

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

858

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

859

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

860

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

861

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

862

C₄H₈Cl₂

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

c2211678

863

C₄H₈Cl₂

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

c4028562

864

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

865

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

866

C₆H₅CH₂

benzyl radical

benzyl

867

C₆H₅CH₃

toluene

868

C₇H₈

cycloheptatriene

cht

869

C₇H₈

Norbornadiene

norbor

870

C₇H₈

Quadricyclane

qucy

871

C₇H₁₆

2-methylhexane

2mhex

872

C₇H₁₆

3-methylhexane

hex3m

873

C₇H₁₆

heptane

874

C₆H₇N

2-Methylpyridine

875

C₆H₅NH₂

aniline

876

C₆H₁₃N

2-Methylpiperidine

pip2m

877

C₆H₁₃N

cyclohexanamine

cham

878

N₂O₅

Dinitrogen pentoxide

n2o5

879

C₄H₂O₃

Maleic Anhydride

malan

880

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

881

C₆H₅O

phenoxy radical

phenoxy

882

C₅H₅NO

2(1H)-Pyridinone

c72762006

883

C₅H₅NO

2(3H)-Pyridinone

c9000048

884

C₅H₅NO

2(5H)-Pyridinone

c9000037

885

C₅H₅NO

2-Pyridinol

c109104

886

C₅H₅NO

3(2H)-Pyridinone

c9000004

887

C₅H₅NO

3(4H)-Pyridinone

c9000026

888

C₅H₅NO

3(6H)-Pyridinone

c9000015

889

C₅H₅NO

3-Pyridinol

c109002

890

C₅H₅NO

4(1H)-Pryidinone

c9000060

891

C₅H₅NO

4(3H)-Pryidinone

c9000059

892

C₅H₅NO

4-Pyridinol

c626642

893

C₆H₅OH

phenol

894

C₆H₆O

2,4-Cyclohexadienone

c24599573

895

C₆H₅SH

Benzenethiol

phsh

896

C₄H₈O₂S

Sulfolane

sulfolane

897

CH(C₂H₃)₃

trivinyl methane

tvm

898

C₆H₁₀O

cyclohexanone

chexo

899

C₆H₁₂O

hexanal

c6h12o

900

F₂CCCF₂

tetrafluoroallene

pfa

901

CF₃COCl

trifluoroacetyl chloride

cf3cocl

902

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

903

CF₃CHCl₂

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

cf3chcl2

904

CHCl₂CClF₂

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

chcl2cclf2

905

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

906

C₆H₅F

Fluorobenzene

bzf

907

C₆H₅Cl

chlorobenzene

bzcl

908

C₆H₅Br

bromobenzene

bzbr

909

C₆H₅CCH

phenylacetylene

phac

910

C₆H₅CHCH₂

Styrene

styrene

911

C₈H₈

cyclooctatetraene

cot

912

C₆H₅CH₂CH₃

Ethylbenzene

etbz

913

CH₃C₆H₄CH₃

meta-xylene

mxylene

914

CH₃C₆H₄CH₃

paraxylene

pxylene

915

C₈H₁₈

Octane

c8h18

916

C₆H₅CN

phenyl cyanide

phcn

917

C₄O₄^--

squarate dianion

c4o4--

918

S₈

Octasulfur

919

C₆H₄O₂

parabenzoquinone

pbq

920

C₄H₄N₂O₂

Uracil

uracil

921

C₆H₅OCH₃

Anisole

anisole

922

C₆H₁₂O₂

Methyl pivalate

c598981

923

C₆H₁₂O₂

Hexanoic acid

hexa

924

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

925

CF₂ClCFCl₂

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

cf2clcfcl2

926

CF₃CCl₃

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

cf3ccl3

927

C₂F₆

hexafluoroethane

c2f6

928

IF₇

Iodine heptafluoride

if7

929

C₆H₄F₂

metadifluorobenzene

mdfb

930

C₆H₄F₂

orthodifluorobenzene

odfb

931

C₈H₇N

Indole

indole

932

C₆H₅NO₂

Nitrobenzene

c6h5no2

933

C₆H₅COOH

benzoic acid

benzo

934

C₁₀H₁₆

adamantane

935

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

936

C₃F₈

perfluoropropane

c3f8

937

Fe(CO)₅

Iron pentacarbonyl

ipc

938

Fe(C₅H₅)₂

ferrocene

fecp2

939

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

940

C₁₂H₈

Acenaphthylene

acenaph

941

C₁₂H₁₀

biphenyl

942

C₆F₆

hexafluorobenzene

c6f6

943

C₁₄H₁₀

Anthracene

anth

944

C₁₄H₁₀

Phenanthrene

phenanthrene

945

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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