CCCBDB List of Species with completed calculations

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List of which calculations are completed at M06-2X /6-311G*

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	CH	Methylidyne	²Π_1/2	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	GeH	germylidene	²Π	C_∞v
85	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
88	CH₂	Methylene	¹A₁	C_2v
89	CH₂^-	methylene anion	²B₁	C_2v
90	CH₂⁺	methylene cation	²A₁	C_2v
91	CH₂⁺	methylene cation	²Π	D_∞h
92	SiH₂	silicon dihydride	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	HS	Mercapto radical	²Π	C_∞v
156	HS^-	mercapto anion	¹Σ	C_∞v
157	HS⁺	sulfur monohydride cation	³Σ	C_∞v
158	CrH	Chromium hydride	⁶Σ	C_∞v
159	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
160	HSe	Selenium monohydride	²Π	C_∞v
161	HSe^-	selenium monohydride anion	¹Σ	C_∞v
162	HSe⁺	selenium monohydride cation	³Σ	C_∞v
163	H₂O	Water	¹A₁	C_2v
164	H₂O^-	water anion	²A₁	C_2v
165	H₂O^-	water anion	²A^'	C_s
166	H₂O⁺	water cation	²B₁	C_2v
167	HDO	Water-d1	¹A₁	C_2v
168	H₂S	Hydrogen sulfide	¹A₁	C_2v
169	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
170	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
171	H₂Se	Hydrogen selenide	¹A₁	C_2v
172	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
173	H₃O⁺	hydronium cation	¹A₁	C_3v
174	H₃S⁺	Sulfonium cation	¹A₁	C_3v
175	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
176	F	Fluorine atom	²P	K_h
177	F^-	Fluorine atom anion	¹S	K_h
178	F⁺	Fluorine atom cation	³S	K_h
179	F⁺	Fluorine atom cation	¹D	K_h
180	Cl	Chlorine atom	²P	K_h
181	Cl^-	Chlorine atom anion	¹S	K_h
182	Cl⁺	Chlorine atom cation	³P	K_h
183	Cl⁺	Chlorine atom cation	¹D	K_h
184	Br	Bromine atom	²P	K_h
185	Br^-	Bromine atom anion	¹S	K_h
186	Br⁺	Bromine atom cation	³P	K_h
187	HF	Hydrogen fluoride	¹Σ	C_∞v
188	HF^-	hydrogen fluoride anion	²Σ	C_∞v
189	HF⁺	hydrogen fluoride cation	²Π	C_∞v
190	HCl	Hydrogen chloride	¹Σ	C_∞v
191	HCl^-	hydrogen chloride anion	²Σ	C_∞v
192	HCl⁺	hydrogen chloride cation	²Π	C_∞v
193	HBr	hydrogen bromide	¹Σ	C_∞v
194	HBr^-	hydrogen bromide anion	²Σ	C_∞v
195	HBr⁺	hydrogen bromide cation	²Π	C_∞v
196	HI⁺	Hydrogen iodide cation
197	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
198	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
199	H₂I⁺	Iodonium
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	HCN	Hydrogen cyanide	¹Σ	C_∞v
337	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
338	HNC⁺	hydrogen isocyanide cation
339	HCP⁺	Phosphaethyne cation
340	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
341	LiNH₂	lithium amide
342	HBNH	Boranimine	¹Σ	C_∞v
343	CNH₂	Aminomethylidyne radical	²B₂	C_2v
344	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
345	HCNH	methyleneazane	²A^'	CS cis
346	HCNH	methyleneazane	²A^'	CS trans
347	H₂NN	Isodiazene
348	N₂H₂	(E)-diazene	¹A_g	C_2h
349	N₂H₂	(Z)-Diazene	¹A₁	C_2v
350	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
351	CH₂NH	Methanimine	¹A^'	C_s
352	CH₂NH⁺	Methanimine cation
353	CHNH₂	aminomethylene
354	CHNH₂⁺	Aminocarbene cation
355	CH₂PH	Phosphaethene	¹A^'	C_s
356	BH₂NH₂	Boranamine
357	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
358	N₂H₄	Hydrazine	¹A	C₂
359	N₂H₄⁺	hydrazine cation	²A_G	C_2h
360	CH₃NH₂	methyl amine	¹A^'	C_s
361	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
362	SiH₃NH₂	Silane, amino
363	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
364	BH₃PH₃	borane phosphine
365	BH₃NH₃	borane ammonia	¹A₁	C_3v
366	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
367	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
368	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
369	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
370	N₂H₇⁺	ammonia ammonium dimer
371	LiO	lithium oxide	²Σ	C_∞v
372	LiS	Lithium monosulfide	²Π	C_∞v
373	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
374	NaO	sodium monoxide	²Σ	C_∞v
375	KO	Potassium monoxide	²Σ	C_∞v
376	KO⁺	Potassium monoxide cation	³Σ	C_∞v
377	NaS	Sodium sulfide	²Π	C_∞v
378	LiSe	Lithium monoselenide
379	BeO	beryllium oxide	¹Σ	C_∞v
380	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
381	CaO	Calcium monoxide	¹Σ	C_∞v
382	CaS	Calcium sulfide	¹Σ	C_∞v
383	BO	boron monoxide	²Σ	C_∞v
384	ScO	Scandium monoxide	²Σ	C_∞v
385	GaO	Gallium monoxide	²Σ	C_∞v
386	GaS	Gallium monosulfide
387	CO	Carbon monoxide	¹Σ	C_∞v
388	CO	Carbon monoxide	³Π	C_∞v
389	CO^-	carbon monoxide anion	²Π	C_∞v
390	CO⁺	carbon monoxide cation	²Σ	C_∞v
391	SiO	Silicon monoxide	¹Σ	C_∞v
392	SiS	silicon monosulfide	¹Σ	C_∞v
393	TiO	Titanium monoxide	³Δ	C_∞v
394	CSe	Carbon monoselenide	¹Σ	C_∞v
395	GeO	Germanium monoxide	¹Σ	C_∞v
396	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
397	GeS	Germanium monosulfide	¹Σ	C_∞v
398	SiSe	Silicon Monoselenide
399	SiSe⁺	Silicon Monoselenide cation
400	GeSe	Germanium monoselenide
401	NO	Nitric oxide	²Π	C_∞v
402	NO^-	nitric oxide anion	³Σ	C_∞v
403	NO⁺	nitric oxide cation	¹Σ	C_∞v
404	NS	Mononitrogen monosulfide	²Π	C_∞v
405	NS^-	nitrogen sulfide anion	³Σ	C_∞v
406	PO	Phosphorus monoxide	²Π	C_∞v
407	PS	phosphorus sulfide	²Σ	C_∞v
408	VO	Vanadium monoxide	⁴Σ^-
409	NSe	Nitrogen monoselenide	²Π	C_∞v
410	AsS	Arsenic monosulfide	²Π	C_∞v
411	PSe	Phosphorus monoselenide	²Π	C_∞v
412	AsSe	Arsenic monoselenide	²Π	C_∞v
413	O₂	Oxygen diatomic	³Σ_g	D_∞h
414	O₂	Oxygen diatomic	¹Δ_g	D_∞h
415	O₂^-	oxygen diatomic anion	²Π	D_∞h
416	O₂^--	dioxygen dianion
417	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
418	SO	Sulfur monoxide	³Σ	C_∞v
419	SO	Sulfur monoxide	¹Σ	C_∞v
420	SO⁺	sulfur monoxide cation	²Π	C_∞v
421	S₂	Sulfur diatomic	³Σ_g	D_∞h
422	SeO	Selenium monoxide	³Σ	C_∞v
423	Se₂	Selenium diatomic	³Σ_g	D_∞h
424	LiOH	lithium hydroxide	¹Σ	C_∞v
425	KOH	Potassium hydroxide	¹Σ	C_∞v
426	BeOH	beryllium monohydroxide	²A^'	C_s
427	BeOH	beryllium monohydroxide	²Σ	C_∞v
428	HBO	Boron hydride oxide	¹Σ	C_∞v
429	HBS	hydrogen boron sulfide	¹Σ	C_∞v
430	COH	Hydroxymethylidyne
431	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
432	HCO	Formyl radical	²A^'	C_s
433	HCO^-	formyl anion	¹A^'	C_s
434	HCO⁺	Formyl cation	¹Σ	C_∞v
435	HNO	Nitrosyl hydride	¹A^'	C_s
436	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
437	NOH	Hydroxyimidogen	³A^"	C_s
438	NOH⁺	O-protonated nitric oxide	²A^'	C_s
439	HNS^-	Sulfur imide anion	²A	C_s
440	HO₂	Hydroperoxy radical	²A^"	C_s
441	HO₂⁺	Hydroperoxy cation	³A^"	C_s
442	HSO⁺	Sulfur Monoxide, S-protonated
443	SOH	Sulfur Hydroxide
444	SOH⁺	Sulfur Monoxide, protonated
445	HS₂	Thiosulfeno radical	²A^"	C_s
446	H₂CO	Formaldehyde	¹A₁	C_2v
447	H₂CO^-	formaldehyde anion	²A^'	C_s
448	H₂CO^-	formaldehyde anion
449	H₂CO⁺	formaldehyde cation	²B₂	C_2v
450	HOCH	hydroxycarbene	¹A^'	CS trans
451	HOCH	hydroxycarbene	¹A^'	CS cis
452	H₂CS	Thioformaldehyde	¹A₁	C_2v
453	H₂CS^-	thioformaldehyde anion
454	H₂CS^-	thioformaldehyde anion
455	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
456	H₂CSe	Selenoformaldehyde
457	H₂NO	nitroxide	²B₁	C_2v
458	H₂NO	nitroxide	²A^'	C_s
459	H₂O₂	Hydrogen peroxide	¹A	C₂
460	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
461	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
462	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
463	H₂OO	water oxide
464	HOSH	hydrogen thioperoxide
465	H₂S₂	Disulfane	¹A	C₂
466	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
467	H₂Se₂	hydrogen diselenide
468	CH₂OH	Hydroxymethyl radical	²A	C₁
469	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
470	CH₃O^-	methoxy anion	¹A₁	C_3v
471	CH₃O⁺	Methoxy cation	³A₁	C_3v
472	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
473	NH₂OH	hydroxylamine	¹A^'	C_s
474	NH₂OH⁺	Hydroxylamine cation
475	NH₃O	Ammonia Oxide	¹A₁	C_3v
476	H₂POH	Phosphinous acid	¹A₁^'	CS trans
477	H₂POH	Phosphinous acid	¹A₁^'	CS cis
478	H₃PO	Phosphine oxide	¹A₁	C_3v
479	NH₂SH	Thiohydroxylamine
480	NH₂SH	Thiohydroxylamine
481	NH₃S	sulfidoazane
482	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
483	CH₃OH	Methyl alcohol	¹A^'	C_s
484	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
485	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
486	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
487	CH₃OH⁺	Methyl alcohol cation	²A	C₁
488	CH₃SH	Methanethiol	¹A^'	C_s
489	CH₃SH⁺	Methanethiol cation	²A^"	C_s
490	SiH₃OH	silanol
491	NH₂OH₂⁺	protonated hydroxylamine
492	NH₃OH⁺	N-protonated hydroxylamine
493	H₂OH₂O	water dimer	¹A^'	C_s
494	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
495	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
496	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
497	LiF	lithium fluoride	¹Σ	C_∞v
498	LiCl	lithium chloride	¹Σ	C_∞v
499	NaF	sodium fluoride	¹Σ	C_∞v
500	NaF⁺	sodium fluoride cation	²Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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 radical

²Π

C_∞v

156

HS^-

mercapto anion

¹Σ

C_∞v

157

HS⁺

sulfur monohydride cation

³Σ

C_∞v

158

CrH

Chromium hydride

⁶Σ

C_∞v

159

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

160

HSe

Selenium monohydride

²Π

C_∞v

161

HSe^-

selenium monohydride anion

¹Σ

C_∞v

162

HSe⁺

selenium monohydride cation

³Σ

C_∞v

163

H₂O

Water

¹A₁

C_2v

164

H₂O^-

water anion

²A₁

C_2v

165

H₂O^-

water anion

²A^'

C_s

166

H₂O⁺

water cation

²B₁

C_2v

167

HDO

Water-d1

¹A₁

C_2v

168

H₂S

Hydrogen sulfide

¹A₁

C_2v

169

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

170

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

171

H₂Se

Hydrogen selenide

¹A₁

C_2v

172

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

173

H₃O⁺

hydronium cation

¹A₁

C_3v

174

H₃S⁺

Sulfonium cation

¹A₁

C_3v

175

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

176

Fluorine atom

²P

K_h

177

F^-

Fluorine atom anion

¹S

K_h

178

F⁺

Fluorine atom cation

³S

K_h

179

F⁺

Fluorine atom cation

¹D

K_h

180

Chlorine atom

²P

K_h

181

Cl^-

Chlorine atom anion

¹S

K_h

182

Cl⁺

Chlorine atom cation

³P

K_h

183

Cl⁺

Chlorine atom cation

¹D

K_h

184

Bromine atom

²P

K_h

185

Br^-

Bromine atom anion

¹S

K_h

186

Br⁺

Bromine atom cation

³P

K_h

187

Hydrogen fluoride

¹Σ

C_∞v

188

HF^-

hydrogen fluoride anion

²Σ

C_∞v

189

HF⁺

hydrogen fluoride cation

²Π

C_∞v

190

HCl

Hydrogen chloride

¹Σ

C_∞v

191

HCl^-

hydrogen chloride anion

²Σ

C_∞v

192

HCl⁺

hydrogen chloride cation

²Π

C_∞v

193

HBr

hydrogen bromide

¹Σ

C_∞v

194

HBr^-

hydrogen bromide anion

²Σ

C_∞v

195

HBr⁺

hydrogen bromide cation

²Π

C_∞v

196

HI⁺

Hydrogen iodide cation

197

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

198

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

199

H₂I⁺

Iodonium

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

HCN

Hydrogen cyanide

¹Σ

C_∞v

337

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

338

HNC⁺

hydrogen isocyanide cation

339

HCP⁺

Phosphaethyne cation

340

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

341

LiNH₂

lithium amide

342

HBNH

Boranimine

¹Σ

C_∞v

343

CNH₂

Aminomethylidyne radical

²B₂

C_2v

344

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

345

HCNH

methyleneazane

²A^'

CS cis

346

HCNH

methyleneazane

²A^'

CS trans

347

H₂NN

Isodiazene

348

N₂H₂

(E)-diazene

¹A_g

C_2h

349

N₂H₂

(Z)-Diazene

¹A₁

C_2v

350

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

351

CH₂NH

Methanimine

¹A^'

C_s

352

CH₂NH⁺

Methanimine cation

353

CHNH₂

aminomethylene

354

CHNH₂⁺

Aminocarbene cation

355

CH₂PH

Phosphaethene

¹A^'

C_s

356

BH₂NH₂

Boranamine

357

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

358

N₂H₄

Hydrazine

¹A

C₂

359

N₂H₄⁺

hydrazine cation

²A_G

C_2h

360

CH₃NH₂

methyl amine

¹A^'

C_s

361

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

362

SiH₃NH₂

Silane, amino

363

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

364

BH₃PH₃

borane phosphine

365

BH₃NH₃

borane ammonia

¹A₁

C_3v

366

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

367

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

368

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

369

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

370

N₂H₇⁺

ammonia ammonium dimer

371

LiO

lithium oxide

²Σ

C_∞v

372

LiS

Lithium monosulfide

²Π

C_∞v

373

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

374

NaO

sodium monoxide

²Σ

C_∞v

375

Potassium monoxide

²Σ

C_∞v

376

KO⁺

Potassium monoxide cation

³Σ

C_∞v

377

NaS

Sodium sulfide

²Π

C_∞v

378

LiSe

Lithium monoselenide

379

BeO

beryllium oxide

¹Σ

C_∞v

380

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

381

CaO

Calcium monoxide

¹Σ

C_∞v

382

CaS

Calcium sulfide

¹Σ

C_∞v

383

boron monoxide

²Σ

C_∞v

384

ScO

Scandium monoxide

²Σ

C_∞v

385

GaO

Gallium monoxide

²Σ

C_∞v

386

GaS

Gallium monosulfide

387

Carbon monoxide

¹Σ

C_∞v

388

Carbon monoxide

³Π

C_∞v

389

CO^-

carbon monoxide anion

²Π

C_∞v

390

CO⁺

carbon monoxide cation

²Σ

C_∞v

391

SiO

Silicon monoxide

¹Σ

C_∞v

392

SiS

silicon monosulfide

¹Σ

C_∞v

393

TiO

Titanium monoxide

³Δ

C_∞v

394

CSe

Carbon monoselenide

¹Σ

C_∞v

395

GeO

Germanium monoxide

¹Σ

C_∞v

396

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

397

GeS

Germanium monosulfide

¹Σ

C_∞v

398

SiSe

Silicon Monoselenide

399

SiSe⁺

Silicon Monoselenide cation

400

GeSe

Germanium monoselenide

401

Nitric oxide

²Π

C_∞v

402

NO^-

nitric oxide anion

³Σ

C_∞v

403

NO⁺

nitric oxide cation

¹Σ

C_∞v

404

Mononitrogen monosulfide

²Π

C_∞v

405

NS^-

nitrogen sulfide anion

³Σ

C_∞v

406

Phosphorus monoxide

²Π

C_∞v

407

phosphorus sulfide

²Σ

C_∞v

408

Vanadium monoxide

⁴Σ^-

409

NSe

Nitrogen monoselenide

²Π

C_∞v

410

AsS

Arsenic monosulfide

²Π

C_∞v

411

PSe

Phosphorus monoselenide

²Π

C_∞v

412

AsSe

Arsenic monoselenide

²Π

C_∞v

413

O₂

Oxygen diatomic

³Σ_g

D_∞h

414

O₂

Oxygen diatomic

¹Δ_g

D_∞h

415

O₂^-

oxygen diatomic anion

²Π

D_∞h

416

O₂^--

dioxygen dianion

417

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

418

Sulfur monoxide

³Σ

C_∞v

419

Sulfur monoxide

¹Σ

C_∞v

420

SO⁺

sulfur monoxide cation

²Π

C_∞v

421

S₂

Sulfur diatomic

³Σ_g

D_∞h

422

SeO

Selenium monoxide

³Σ

C_∞v

423

Se₂

Selenium diatomic

³Σ_g

D_∞h

424

LiOH

lithium hydroxide

¹Σ

C_∞v

425

KOH

Potassium hydroxide

¹Σ

C_∞v

426

BeOH

beryllium monohydroxide

²A^'

C_s

427

BeOH

beryllium monohydroxide

²Σ

C_∞v

428

HBO

Boron hydride oxide

¹Σ

C_∞v

429

HBS

hydrogen boron sulfide

¹Σ

C_∞v

430

COH

Hydroxymethylidyne

431

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

432

HCO

Formyl radical

²A^'

C_s

433

HCO^-

formyl anion

¹A^'

C_s

434

HCO⁺

Formyl cation

¹Σ

C_∞v

435

HNO

Nitrosyl hydride

¹A^'

C_s

436

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

437

NOH

Hydroxyimidogen

³A^"

C_s

438

NOH⁺

O-protonated nitric oxide

²A^'

C_s

439

HNS^-

Sulfur imide anion

²A

C_s

440

HO₂

Hydroperoxy radical

²A^"

C_s

441

HO₂⁺

Hydroperoxy cation

³A^"

C_s

442

HSO⁺

Sulfur Monoxide, S-protonated

443

SOH

Sulfur Hydroxide

444

SOH⁺

Sulfur Monoxide, protonated

445

HS₂

Thiosulfeno radical

²A^"

C_s

446

H₂CO

Formaldehyde

¹A₁

C_2v

447

H₂CO^-

formaldehyde anion

²A^'

C_s

448

H₂CO^-

formaldehyde anion

449

H₂CO⁺

formaldehyde cation

²B₂

C_2v

450

HOCH

hydroxycarbene

¹A^'

CS trans

451

HOCH

hydroxycarbene

¹A^'

CS cis

452

H₂CS

Thioformaldehyde

¹A₁

C_2v

453

H₂CS^-

thioformaldehyde anion

454

H₂CS^-

thioformaldehyde anion

455

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

456

H₂CSe

Selenoformaldehyde

457

H₂NO

nitroxide

²B₁

C_2v

458

H₂NO

nitroxide

²A^'

C_s

459

H₂O₂

Hydrogen peroxide

¹A

C₂

460

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

461

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

462

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

463

H₂OO

water oxide

464

HOSH

hydrogen thioperoxide

465

H₂S₂

Disulfane

¹A

C₂

466

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

467

H₂Se₂

hydrogen diselenide

468

CH₂OH

Hydroxymethyl radical

²A

C₁

469

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

470

CH₃O^-

methoxy anion

¹A₁

C_3v

471

CH₃O⁺

Methoxy cation

³A₁

C_3v

472

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

473

NH₂OH

hydroxylamine

¹A^'

C_s

474

NH₂OH⁺

Hydroxylamine cation

475

NH₃O

Ammonia Oxide

¹A₁

C_3v

476

H₂POH

Phosphinous acid

¹A₁^'

CS trans

477

H₂POH

Phosphinous acid

¹A₁^'

CS cis

478

H₃PO

Phosphine oxide

¹A₁

C_3v

479

NH₂SH

Thiohydroxylamine

480

NH₂SH

Thiohydroxylamine

481

NH₃S

sulfidoazane

482

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

483

CH₃OH

Methyl alcohol

¹A^'

C_s

484

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

485

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

486

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

487

CH₃OH⁺

Methyl alcohol cation

²A

C₁

488

CH₃SH

Methanethiol

¹A^'

C_s

489

CH₃SH⁺

Methanethiol cation

²A^"

C_s

490

SiH₃OH

silanol

491

NH₂OH₂⁺

protonated hydroxylamine

492

NH₃OH⁺

N-protonated hydroxylamine

493

H₂OH₂O

water dimer

¹A^'

C_s

494

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

495

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

496

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

497

LiF

lithium fluoride

¹Σ

C_∞v

498

LiCl

lithium chloride

¹Σ

C_∞v

499

NaF

sodium fluoride

¹Σ

C_∞v

500

NaF⁺

sodium fluoride cation

²Σ

C_∞v

501

NaCl

Sodium Chloride

¹Σ

C_∞v

502

LiBr

Lithium Bromide

¹Σ

C_∞v

503

LiI

Lithium Iodide

504

NaI

Sodium Iodide

505

LiF⁺

lithium fluoride cation

²Π

C_∞v

506

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

507

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

508

TiCl

Titanium Monochloride

⁴Σ

C_∞v

509

ZnF

Zinc monofluoride

²Σ

C_∞v

510

CaBr

Calcium monobromide

511

Boron monofluoride

¹Σ

C_∞v

512

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

513

AlCl

Aluminum monochloride

¹Σ

C_∞v

514

ScF

Scandium monofluoride

¹Σ

C_∞v

515

BBr

Boron monobromide

¹Σ

C_∞v

516

GaF

Gallium monofluoride

¹Σ

C_∞v

517

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

518

AlBr

Aluminum monobromide

519

GaCl

Gallium monochloride

¹Σ_G

C_∞v

520

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

521

GaBr

Gallium monobromide

522

Fluoromethylidyne

²Π

C_∞v

523

SiF

silicon monofluoride

²Π

C_∞v

524

SiF^-

silicon monofluoride anion

³Σ

C_∞v

525

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

526

SiCl

Clorosilylidyne

²Π

C_∞v

527

CBr

Carbon monobromide

²Π

C_∞v

528

GeF

Germanium monofluoride

²Π

C_∞v

529

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

530

GeCl

Germanium monochloride

²Π

C_∞v

531

GeCl⁺

Germanium monochloride cation

532

SiBr

Silicon monobromide

²Π

C_∞v

533

SiBr⁺

Silicon monobromide cation

534

NCl

nitrogen monochloride

³Σ

C_∞v

535

AsF

Arsenic monofluoride

³Σ

C_∞v

536

AsF

Arsenic monofluoride

¹Δ

C_∞v

537

NBr

nitrogen monobromide

³Σ^-

C_∞v

538

AsCl

Arsenic monochloride

³Σ

C_∞v

539

PBr

Phosphorus monobromide

540

Oxygen monofluoride

²Π

C_∞v

541

ClO

Monochlorine monoxide

²Π

C_∞v

542

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

543

Monosulfur monofluoride

²Π

C_∞v

544

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

545

SCl

sulfur monochloride

²Π

C_∞v

546

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

547

BrO

Bromine monoxide

²Π

C_∞v

548

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

549

BrO⁺

Bromine monoxide cation

550

SeF

Selenium monofluoride

²Π

C_∞v

551

SBr

Sulfur monobromide radical

552

SBr⁺

Sulfur monobromide cation

553

SeCl

Selenium monochloride

²Π

C_∞v

554

SeBr

Selenium monobromide

555

BrCl

Bromine monochloride

¹Σ

C_∞v

556

F₂

Fluorine diatomic

¹Σ_g

D_∞h

557

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

558

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

559

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

560

ClF⁺

clorine monofluoride cation

²Π

C_∞v

561

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

562

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

563

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

564

BrF

Bromine monofluoride

¹Σ

C_∞v

565

Iodine monofluoride

¹Σ

C_∞v

566

Br₂

Bromine diatomic

¹Σ_g

D_∞h

567

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

568

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

569

ICl

Iodine monochloride

¹Σ

C_∞v

570

IBr

Iodine monobromide

¹Σ

C_∞v

571

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

572

HCF

Fluoromethylene

¹A^'

C_s

573

HCF

Fluoromethylene

³A^"

C_s

574

HCCl

Chloromethylene

¹A^'

C_s

575

HCCl

Chloromethylene

³A^"

C_s

576

HSiF

fluorosilylene

577

HSiCl

Chlorosilylene

578

HSiBr

monobromosilylene

579

CHBr

bromomethylene

¹A^'

C_s

580

CHBr

bromomethylene

³A^"

C_s

581

HOF

Hypofluorous acid

¹A^'

C_s

582

HOCl

hypochlorous acid

¹A^'

C_s

583

HOCl⁺

hypochlorous acid cation

584

HOBr

Hypobromous acid

¹A^'

C_s

585

HOBr⁺

Hypobromous acid cation

²A^"

C_s

586

F₂H⁺

Fluorine, protonated

¹A^'

C_s

587

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

588

ClFH⁺

Chlorine fluoride, F-protonated

589

FClH⁺

Chlorine fluoride, Cl-protonated

590

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

591

CH₂Br

bromomethyl radical

²A^'

C_s

592

CH₂Br

bromomethyl radical

593

CH₂F

fluoromethyl radical

²A

C_s

594

CH₂F⁺

fluoromethyl cation

595

CH₂Cl⁺

chloromethyl cation

596

CH₂Cl

chloromethyl radical

²A^'

C_s

597

CH₂Cl

chloromethyl radical

²B₁

C_2v

598

NH₂Cl

chloramine

¹A^'

C_s

599

CH₃F⁺

methyl fluoride cation

600

CD₃F

methylfluoride-d3

¹A₁

C_3v

601

CH₃F

Methyl fluoride

¹A₁

C_3v

602

CD₃Cl

methyl chloride d3

¹A₁

C_3v

603

CH₃Cl

Methyl chloride

¹A₁

C_3v

604

CH₃Cl⁺

Methyl chloride cation

605

SiH₃F

monofluorosilane

¹A₁

C_3v

606

SiH₃Cl

chlorosilane

¹A₁

C₁

607

CH₃Br

methyl bromide

¹A₁

C_3v

608

GeH₃F

monofluorogermane

609

GeH₃Cl

monochlorogermane

610

SiH₃Br

bromosilane

¹A₁

C_3v

611

NH₃Cl⁺

protonated monochloroammonia

612

CH₃ClH⁺

methyl chloride, protonated

613

NH₄Cl

Ammonium chloride

614

LiNe⁺

Lithium Neon cation

615

Ne₂

Neon diatomic

¹Σ_g

D_∞h

616

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

617

Ar₂

Argon diatomic

¹S_g

D_∞h

618

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

619

Li₃

Lithium trimer

²B₂

C_2v

620

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

621

C₃

carbon trimer

¹Σ_g

D_∞h

622

C₃

carbon trimer

¹A₁

C_2v

623

SiC₂

Silicon dicarbide

624

C₃H₃

cyclopropenyl radical

²A^'

C_s

625

C₃H₄

cyclopropene

¹A₁

C_2v

626

CH₂CCH₂

allene

¹A₁

D_2d

627

CH₃CCH

propyne

¹A^'

C_3v

628

C₃H₅

Allyl radical

²A₂

C_2v

629

C₃H₅

Allyl radical

²A^"

C_s

630

C₃H₅⁺

Allyl cation

¹A₁

C_2v

631

CH₃CHCH

1-propenyl radical

²A^'

C_s

632

C₃H₆

Cyclopropane

¹A₁^'

D_3h

633

CH₂CHCH₃

Propene

¹A^'

C_s

634

C₃H₇

n-Propyl radical

²A^"

C₁

635

C₃H₇⁺

cyclopropane, protonated

636

CH₃CHCH₃

Isopropyl radical

²A

C₂

637

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

638

C₃H₈

Propane

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

CHNCH₂

2H-Azirine

674

CHNHCH

1H-Azirine

675

H₂CCNH

Ethenimine

676

H₂CNCH

methyleneaminomethylene

677

HCCNH₂

Ethynamine

678

HCNCH₂⁺

2H-Azirine cation

679

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

680

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

681

NH₂CNH⁺

cyanamide, cn protonated

682

NH₃CN⁺

cyanamide, amine protonated

683

CH₂CHNH

vinylazine

²A^"

CS cis

684

CH₂CHNH

vinylazine

²A^"

CS trans

685

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

686

CH₃CHNH

ethanimine

¹A^'

CS NH down

687

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

688

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

689

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

690

CH₃CH₂NH₂

Ethylamine

691

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

692

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

693

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

694

Li₂O

dilithium oxide

¹Σ_g

D_∞h

695

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

696

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

697

Li₂S

dilithium sulfide

¹A₁

C_2v

698

Na₂O

disodium monoxide

¹Σ_g

Linear

699

Na₂O

disodium monoxide

¹A₁

C_2v

700

Na₂S

Sodium sulfide

701

Na₂S

Sodium sulfide

702

LiO₂

Lithium dioxide

703

NaO₂

Sodium superoxide

704

CCO

Dicarbon monoxide

³Σ

C_∞v

705

CCO

Dicarbon monoxide

¹Π

C_∞v

706

NCO

isocyanato radical

²Π

C_∞v

707

N₂O

Nitrous oxide

¹Σ

C_∞v

708

N₂O^-

Nitrous oxide anion

²A^'

C_s

709

NNS

Nitrogen sulfide

¹Σ

C_∞v

710

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

711

CO₂

Carbon dioxide

¹Σ_g

D_∞h

712

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

713

OCS

Carbonyl sulfide

¹Σ

C_∞v

714

CS₂

Carbon disulfide

¹Σ_g

D_∞h

715

CS₂^-

Carbon disulfide anion

²A₁

C_2v

716

TiO₂

Titanium dioxide

¹A₁

C_2v

717

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

718

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

719

OCSe

Carbonyl selenide

¹Σ

C_∞v

720

SCSe

Carbon sulfide selenide

721

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

722

CSe₂

Carbon diselenide

¹A₁

D_∞h

723

NO₂

Nitrogen dioxide

²A₁

C_2v

724

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

725

NSO

sulfinyl amidogen

726

SNO

Nitrogen oxide sulfide

727

AsO₂

Aresenic dioxide

²A₁

C_2v

728

O₃

Ozone

¹A₁

C_s

729

SO₂

Sulfur dioxide

¹A₁

C_2v

730

SSO

Disulfur monoxide

¹A^'

C_s

731

S₃

Sulfur trimer

¹A₁

C_2v

732

S₃

Sulfur trimer

733

S₃^-

Sulfur trimer anion

²B₁

C_2v

734

S₃⁺

Sulfur trimer cation

²B₂

C_2v

735

SeO₂

Selenium dioxide

¹A₁

C_2v

736

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

737

HCCO

ketenyl radical

²Π

C_∞v

738

HCCO

ketenyl radical

²A^"

C_s

739

HCNO

fulminic acid

¹Σ

C_∞v

740

HCNO

fulminic acid

¹A^'

C_s

741

HNCS

Isothiocyanic acid

742

HSCN

thiocyanic acid

¹A^'

C_s

743

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

744

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

745

HCOO

formate neutral radical

²A^'

C_s

746

HOCO

Hydrocarboxyl radical

¹A^'

cis

747

HOCO

Hydrocarboxyl radical

¹A^'

trans

748

O₃H⁺

protonated ozone

¹A^'

C_s

749

O₃H⁺

protonated ozone

750

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

751

C₂H₂O

Oxirene

¹A₁

C_2v

752

CH₂CO

Ketene

¹A₁

C_2v

753

CH₂CS

Thioketene

754

Be(OH)₂

Beryllium hydroxide

755

Be(OH)₂

Beryllium hydroxide

756

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

757

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

758

NH₂NO

Nitrosamide

¹A

C₁

759

H₂COO

Dioxymethyl radical

²A^'

C_s

760

H₂COO⁺

dioxymethyl cation

²A^'

C_s

761

HCOOH

Formic acid

¹A^'

C_s

762

HCOOH

Formic acid

763

H₂O₃

Hydrogen trioxide

¹A

C₂

764

HSSSH

trisulfane

¹A

C₂

765

HSSSH

trisulfane

¹A^'

C_s

766

NaOCH₃

Sodium methoxide

¹A₁

C_3v

767

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

768

BH₃CO

Borane carbonyl

¹A₁

C_3v

769

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

770

CH₂COH⁺

ketene, protonated

771

CH₂NOH

formaldoxime

¹A^'

C_s

772

CH₃NO

nitrosomethane

¹A^'

C_s

773

CHONH₂

formamide

¹A^'

Planar

774

CHONH₂

formamide

¹A

Non-Planar

775

CNOH₃

1,2-oxaziridine

¹A

C₁

776

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

777

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

778

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

779

CHSNH₂

thioformamide

780

NHCHSH

Methanimidothioic acid

781

C₂H₄O

Ethylene oxide

¹A₁

C_2v

782

C₂H₄O⁺

ethylene oxide cation

783

CH₃CHO

Acetaldehyde

¹A^'

C_s

784

CH₃CHO⁺

acetaldehyde cation

785

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

786

C₂H₄S

Thiirane

¹A₁

C_2v

787

CH₂CHSH

Ethenethiol

788

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

789

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

790

NH₂CHOH⁺

Formamide, O-protonated

791

CH₂(OH)₂

methanediol

¹A

C₂

792

CH₃SSH

Hydrogen methyl disulfide

793

HSCH₂SH

Methanedithiol

794

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

795

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

796

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

797

CH₃CH₂O

Ethoxy radical

²A^'

C_s

798

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

799

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

800

CH₃OCH₂

methoxymethyl radical

²A

C₁

801

NH₂CH₂OH

aminomethanol

802

CH₃CH₂OH

Ethanol

¹A^'

C_s

803

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

804

CH₃CH₂SH

ethanethiol

¹A^'

C_s

805

CH₃CH₂SH

ethanethiol

¹A

C₁

806

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

807

CH₃SCH₃⁺

dimethyl sulfide cation

808

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

809

CuF₂

Copper difluoride

²Π_g

D_∞h

810

CNF

iso cyanogen fluoride

¹Σ

C_∞v

811

BrCN

Cyanogen bromide

¹Σ

C_∞v

812

ICN

Cyanogen iodide

¹Σ

C_∞v

813

FBO

Boron monofluoride monoxide

814

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

815

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

816

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

817

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

818

BeBr₂

Beryllium bromide

819

CaBr₂

Calcium dibromide

820

FCO

Carbonyl fluoride

²A^'

C_s

821

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

822

ClCO

carbonyl monochloride

²A^'

C_s

823

BF₂

Boron difluoride radical

²A₁

C_2v

824

FNO

Nitrosyl fluoride

¹A^'

C_s

825

ClNO

Nitrosyl chloride

¹A^'

C_s

826

FNS

Thionitrosyl fluoride

¹A^'

C_s

827

FSN

Thiazyl fluoride

¹A^'

C_s

828

OPCl

Phosphorus oxychloride

829

CF₂

Difluoromethylene

¹A₁

D_∞h

830

CFCl

chlorofluoromethylene

¹A^'

C_s

831

SiF₂

Silicon difluoride

¹A₁

C_2v

832

SiF₂

Silicon difluoride

³B₁

C_2v

833

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

834

GeF₂

Germanium difluoride

¹A₁

C_2v

835

GeCl₂

Germanium dichloride

¹A₁

C_2v

836

CBr₂

dibromomethylene

¹A₁

C_2v

837

CBr₂

dibromomethylene

³B₁

C_2v

838

FOO⁺

Fluorine dioxide cation

839

OClO

Chlorine dioxide

²B₁

D_∞h

840

OClO^-

Chlorine dioxide anion

¹A^'

C_s

841

ClSO

Sulfur chloride oxide

²A^"

C_s

842

BrOO

Bromine dioxide

843

OBrO

Bromine dioxide radical

²B₁

C_2v

844

PF₂

Phosphorus difluoride

845

PF₂⁺

Phosphorus difluoride cation

846

FClO

chlorosyl fluoride

¹A^'

C_s

847

ClOF

Chlorine hypofluorite

¹A^'

C_s

848

SF₂

sulfur difluoride

¹A₁

C_2v

849

SF₂^-

sulfur difluoride anion

²A^'

C_s

850

SF₂^-

sulfur difluoride anion

²Π

D_∞h

851

SCl₂

Sulfur dichloride

¹A₁

C_2v

852

SeF₂

Selenium difluoride

853

SeCl₂

Selenium Dichloride

854

SBr₂

Sulfur dibromide

855

SeBr₂

Selenium dibromide

856

F₃^-

trifluoride anion

¹Σ_g

D_∞h

857

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

858

Br₃^-

tribromide anion

859

SFCl

Sulfur chloride fluoride

860

HCCF

Fluoroacetylene

¹Σ

C_∞v

861

HCCCl

Chloroacetylene

¹Σ

C_∞v

862

HCCBr

bromoacetylene

¹Σ

C_∞v

863

HFCO⁺

formyl fluoride cation

²A^'

C_s

864

CHCl₂

dichloromethyl radical

²B₁

C_2v

865

CHCl₂

dichloromethyl radical

²A^'

C_s

866

CHF₂

difluoromethyl radical

²A

C_s

867

CHF₂⁺

difluoromethyl cation

868

CHFCl

Chlorofluoromethyl radical

869

CHFCl⁺

Chlorofluoromethyl cation

870

CHCl₂⁺

dichloromethyl cation

871

CHBr₂

dibromomethyl radical

872

NHF₂

difluoramine

873

NHCl₂

dichloroamine

874

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

875

SiH₂F₂

difluorosilane

876

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

877

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

878

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

879

CH₂FI

fluoroiodomethane

880

CH₂Br₂

dibromomethane

¹A₁

C_2v

881

CH₂I₂

Diiodomethane

882

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

883

CH₃MgBr

Methyl Magnesium Bromide

884

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

885

CH₂FOH

fluoromethanol

886

CH₃OCl

methyl hypochlorite

¹A^'

C_s

887

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

888

CHClCH₃

1-chloroethyl radical

²A

C₁

889

C₂H₅Br

Ethyl bromide

¹A^'

C_s

890

C₂H₅I

Ethyl iodide

891

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

892

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

893

C₄

Carbon tetramer

³Σ_g

D_∞h

894

C₄

Carbon tetramer

895

C₄H₂

Diacetylene

¹Σ_g

D_∞h

896

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

897

C₄H₄

cyclobutadiene

¹A_g

D_2h

898

C₄H₄

Tetrahedrane

899

C₄H₆

1-Methylcyclopropene

¹A

C₁

900

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

901

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

902

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

903

C₄H₈

methylcyclopropane

¹A^'

C_s

904

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

905

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

906

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

907

Li₃N

trilithium nitride

¹A^'

D_3h

908

Li₃N

trilithium nitride

¹A₁

C_3v

909

C₂N₂

Cyanogen

¹Σ_g

D_∞h

910

As₄

Arsenic tetramer

¹A₁

T_d

911

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

912

H₂CNCN

cyanamide, methylene

913

HNCCNH

Ethenediimine

914

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

915

CH₃N₃

methyl azide

¹A^'

C_s

916

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

917

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

918

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

919

C₂H₅CN

ethyl cyanide

¹A^'

C_s

920

CH₅N₃

Guanidine

¹A

C₁

921

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

922

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

923

H₂NCHCHNH₂

diaminoethylene

924

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

925

CH₆N₃⁺

guanidinium

¹A₁

D₃

926

CH₇N₃

triaminomethane

927

C₄H₈

cyclobutane

¹A₁

D_2d

928

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

929

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

930

N(SiH₃)₃

trisilylamine

931

(CH₃)₃NH⁺

protonated trimethyl amine

932

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

933

K₂O₂

dipotassium dioxide

934

C₃O

Tricarbon monoxide

¹Σ

C_∞v

935

ONNO

NO dimer

¹A_g

trans C2H

936

ONNO

NO dimer

¹A₁

cis C2V

937

S₂N₂

Disulfur dinitride

¹A_G

D_2h

938

CS₃^--

Carbonotrithioate

939

NO₃^-

nitrate anion

¹A₁^'

D_3h

940

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

941

SO₃

Sulfur trioxide

¹A₁^'

D_3h

942

SO₃^--

Sulfate dianion

943

SeO₃

selenium trioxide

¹A₁^'

D_3h

944

S₄

Sulfur tetramer

945

S₄

Sulfur tetramer

946

S₄

Sulfur tetramer

947

HNO₃

Nitric acid

¹A^'

C_s

948

HSO₃

Hydroxysulfonyl radical

²A

C₁

949

NH₂NO₂

nitramide

¹A^'

C_s

950

C₃H₂O

Propadienal

951

C₃H₂O

Propadienal

952

C₂H₂O₂

Ethanedial

¹A_g

C_2h

953

H₂CO₃

Carbonic acid

¹A₁

C_2v

954

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

955

H₂SO₃

Sulfurous acid

¹A^'

C_s

956

C₂H₃NO

Nitrosoethylene

957

CH₃NCO

methylisocyante

958

HOCH₂CN

cyanomethanol

959

CH₃NO₂

Methane, nitro-

¹A^'

C_s

960

NH₂COOH

Carbamic acid

¹A^'

C_s

961

NH₂COOH

Carbamic acid

¹A

C₁

962

H₃AlO₃

Aluminum hydroxide

963

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

964

CH₂CHCHO

Acrolein

¹A^'

C_s

965

CH₂CHCHO

Acrolein

966

NH₂CONH₂

Urea

¹A

C₂

967

NH₂CONH₂

Urea

¹A^'

C_s

968

NH₂CONH₂

Urea

¹A₁

C_2v

969

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

970

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

971

CH₃COCH₂

Acetonyl radical

²A^"

C_s

972

CH₂C(OH)NH₂

1-amino vinyl alchohol

973

CH₃C(OH)=NH

Ethaninidic acid

974

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

975

HCONHCH₃

N-methylformamide

¹A^'

CS cis

976

HCONHCH₃

N-methylformamide

¹A^'

CS trans

977

CH₃CSNH₂

Ethanethioamide

978

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

979

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

980

C₂H₅OO

ethylperoxy radical

²A^'

C_s

981

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

982

C₃H₅OH

Cyclopropanol

¹A

C₁

983

C₃H₆O

2-Propen-1-ol

¹A

C₁

984

C₃H₆O

Acetone enol

¹A^'

C_s

985

C₃H₆O

Oxetane

¹A₁

C_2v

986

C₃H₆O

Oxetane

¹A^'

C_s

987

CH₃CH₂CHO

Propanal

¹A^'

C_s

988

CH₃COCH₃

Acetone

¹A₁

C_2v

989

CH₃COCH₃^-

acetone anion

²A^'

C_s

990

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

991

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

992

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

993

C₃H₇OH

1-Propanol

994

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

995

Li₂F₂

Lithium fluoride dimer

996

FNO₂

Nitryl fluoride

¹A₁

C_2v

997

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

998

ClONO

chlorine nitrite

¹A^'

CS cis

999

CF₂O

Carbonic difluoride

¹A₁

C_2v

1000

CF₂O⁺

Carbonic difluoride cation

1001

Cl₂CS

Thiophosgene

¹A₁

C_2v

1002

BF₃

Borane, trifluoro-

¹A^'

D_3h

1003

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1004

BF₃⁺

boron trifluoride cation

1005

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1006

BClF₂

Chlorodifluoroborane

1007

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1008

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1009

BCl₃⁺

Boron Trichloride cation

1010

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1011

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1012

BBr₃

Boron tribromide

¹A₁^'

D_3h

1013

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1014

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1015

CF₂Cl

difluorochloromethyl radical

1016

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1017

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1018

CFCl₂

dichlorofluoromethyl radical

1019

CBr₃

tribromomethyl radical

1020

FOOF

Perfluoroperoxide

¹A

C₂

1021

ClO₂F

Chloryl fluoride

¹A^'

C_s

1022

F₂SO

Thionyl Fluoride

¹A^'

C_s

1023

ClOOCl

Dichlorine dioxide

¹A

C₂

1024

SSCl₂

Thiothionyl chloride

1025

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1026

NCl₃

nitrogen trichloride

¹A₁

C_3v

1027

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1028

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1029

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1030

NI₃

Nitrogen triiodide

1031

PI₃

Phosphorus triiodide

1032

SF₃

Sulfur trifluoride

²A^'

C_s

1033

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1034

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1035

HClO₃

Chloric Acid

¹A^'

C_s

1036

HClO₃

Chloric Acid

¹A

C₁

1037

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1038

SiHF₃

trifluorosilane

1039

CDCl₃

trichloromethane-d

¹A₁

C_3v

1040

CHCl₃

Chloroform

¹A₁

C_3v

1041

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1042

CHFClBr

fluorochlorobromomethane

¹A

C₁

1043

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1044

CHBr₂F

dibromofluoromethane

1045

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1046

AsF₃H⁺

Arsenic trifluoride, protonated

1047

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1048

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1049

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1050

CHBrCHBr

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

1051

CHBrCHBr

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

1052

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1053

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1054

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1055

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1056

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1057

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1058

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1059

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1060

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1061

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1062

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1063

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1064

CH₂CHCH₂F

Allyl Fluoride

1065

CH₂CHCH₂F

Allyl Fluoride

1066

CH₃CHCHF

trans-1-Fluoro-1-propene

1067

CH₂FCH₂OH

2-fluoroethanol

1068

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1069

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1070

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1071

CH₂FCH₂CH₃

1-Fluoropropane

1072

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1073

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1074

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1075

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1076

B₅H₉

pentaborane9

1077

C₅H₄

pentatetraene

1078

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1079

C₅H₆

Propellane

¹A₁

D_3h

1080

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1081

C₅H₈

1-pentyne

¹A^'

C_s

1082

C₅H₈

Bicyclo[1.1.1]pentane

1083

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1084

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1085

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1086

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1087

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1088

C₄H₄N

pyrrolide radical

²A₂

C_2v

1089

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1090

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1091

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1092

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1093

C₄H₅N

Pyrrole

¹A₁

C_2v

1094

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1095

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1096

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1097

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1098

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1099

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1100

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1101

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1102

B₂O₃

diboron trioxide

1103

B₂O₃

diboron trioxide

1104

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1105

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1106

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1107

HOONO₂

peroxy nitric acid

¹A

C₁

1108

HSO₄^-

bisulfate anion

¹A^'

C_s

1109

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1110

CHOCOOH

oxo acetic acid

¹A^'

C_s

1111

CHOOCHO

diformyl ether

1112

H₂SeO₄

Selenic acid

¹A

C₂

1113

C₃H₃NO

Isoxazole

¹A^'

C_s

1114

C₃H₃NO

Oxazole

¹A^'

C_s

1115

C₃H₃NS

Thiazole

1116

H₃PO₄

Phosphoric Acid

¹A

C₃

1117

C₄H₄O

Furan

¹A₁

C₂

1118

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1119

C₄H₄Se

selenophene

1120

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1121

HOCHCCHOH

allenediol

¹A

C₂

1122

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1123

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1124

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1125

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1126

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1127

CH₂CHSCHCH₂

Divinyl sulfide

1128

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1129

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1130

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1131

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1132

C₄H₁₀O

1-Butanol

¹A^'

C_s

1133

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1134

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1135

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1136

C₄H₉SH

1-Butanethiol

1137

ClONO₂

Chlorine nitrate

¹A^'

C_s

1138

BrONO₂

Bromine nitrate

¹A^'

C_s

1139

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1140

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1141

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1142

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1143

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1144

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1145

CCl₄

Carbon tetrachloride

¹A₁

T_d

1146

CBrCl₂F

bromodichlorofluoromethane

1147

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1148

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1149

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1150

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1151

CBr₂ClF

dibromochlorofluoromethane

1152

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1153

CCl₃I

trichloroiodomethane

1154

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1155

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1156

CBr₄

Carbon tetrabromide

¹A₁

T_d

1157

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1158

GeBr₄

Germanium tetrabromide

1159

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1160

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1161

SeF₄

Selenium tetrafluoride

1162

SCl₄

Sulfur tetrachloride

1163

HClO₄

perchloric acid

¹A

C_s

1164

CF₃OH

trifluoromethanol

¹A^'

C_s

1165

CH₂ClCCCl

1,3-dichloropropyne

1166

CHCl₂CCH

3,3-dichloropropyne

1167

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1168

CHCl₂CHO

dichloroacetaldehyde

1169

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1170

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1171

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1172

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1173

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1174

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1175

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1176

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1177

CH₂FCH₂CH₂F

1,3-difluoropropane

1178

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1179

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1180

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1181

C₂H₂N₂O

Furazan

1182

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1183

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1184

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1185

C₆H₅^-

phenyl anion

¹A₁

C_2v

1186

C₆H₆

Prismane

1187

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1188

C₆H₆

Benzene

¹A_1g

D_6h

1189

C₆H₆

Benzvalene

¹A₁

C_2v

1190

C₆H₆

Dewar Benzene

1191

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1192

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1193

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1194

C₆H₈

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

¹A^'

C_2h

1195

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1196

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1197

C₆H₁₂

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

¹A^'

C_s

1198

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1199

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1200

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1201

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1202

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1203

C₆H₁₂

hex-1-ene

¹A^'

C_s

1204

N₃P₃

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

1205

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1206

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1207

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1208

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1209

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1210

C₃H₂O₃

vinylene carbonate

1211

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1212

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1213

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1214

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1215

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1216

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1217

C₅H₆O

2H-Pyran

1218

C₅H₆O

2-methylfuran

¹A^'

C_s

1219

C₅H₆O

3-Methylfuran

¹A^'

C_s

1220

C₅H₆O

Pentadienal

1221

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1222

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1223

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1224

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1225

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1226

C₃H₇ONO

Propyl nitrite

¹A

C₁

1227

C₅H₈O

Cyclopentanone

¹A

C₂

1228

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1229

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1230

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1231

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1232

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1233

C₄F₂

difluorobutadiyne

1234

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1235

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1236

C₂ClF₃

Ethene, chlorotrifluoro-

1237

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1238

CFClCClF

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

¹A_G

C_2h

1239

CFClCFCl

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

¹A₁

C_2v

1240

C₂Br₄

tetrabromoethene

1241

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1242

SiF₅^-

silicon pentafluoride anion

1243

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1244

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1245

SF₅

Sulfur pentafluoride

²A₁

C_4v

1246

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1247

IF₅

pentafluoroiodine

1248

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1249

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1250

CHFClCHClF

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

¹A_G

C_i

1251

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1252

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1253

CHFClCHFCl

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

¹A

C₂

1254

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1255

CHCl₂CHCl₂

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

1256

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1257

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1258

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1259

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1260

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1261

C₄H₈O₂

Butanoic acid

¹A

C₁

1262

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1263

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1264

C₇H₁₄

cycloheptane

¹A

C₂

1265

CH(CN)₃

tricyanomethane

1266

HN=C=C(CN)₂

Dicyanoketenimine

1267

C₆H₁₅N

triethylamine

¹A

C₃

1268

C₅H₄O₂

furfural

¹A^'

OCCO cis

1269

C₅H₄O₂

furfural

¹A^'

OCCO trans

1270

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1271

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1272

C₅H₈O₂

Acetylacetone

¹A

C₂

1273

C₇H₁₀

Norbornene

1274

C₆H₁₂O

Oxepane

1275

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1276

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1277

F₂CCCF₂

tetrafluoroallene

1278

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1279

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1280

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1281

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1282

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1283

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1284

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1285

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1286

C₈H₆

Calicene

¹A₁

C_2v

1287

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1288

C₈H₆

Pentalene

¹A_g

C_2h

1289

C₈H₈

cubane

¹A_1G

O_h

1290

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1291

C₈H₁₆

cyclooctane

¹A₁

D_4d

1292

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1293

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1294

S₄N₄

Tetrasulfur tetranitride

1295

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1296

C₅H₉NO₂

Proline

¹A

C₁

1297

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1298

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1299

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1300

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1301

CF₂ClCF₂Cl

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

¹A_g

C_2h

1302

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1303

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1304

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1305

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1306

C₆H₄Cl₂

1,4-dichlorobenzene

1307

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1308

C₉H₈

Indene

¹A^'

C_s

1309

C₉H₈

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

¹A₁

D_2d

1310

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1311

C₉H₂₀

Nonane

¹A₁

C_2v

1312

C(CN)₄

tetracyanomethane

¹A₁

T_d

1313

C₅H₄N₄

purine

¹A

C_s

1314

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1315

CH₃COC₆H₅

acetophenone

¹A

C₁

1316

C₃Cl₃N₃

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

¹A₁^'

D_3h

1317

C₃F₆

hexafluoropropene

1318

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1319

C₈H₁₈O

1-Octanol

1320

C₁₀H₈

Azulene

¹A₁

C_2v

1321

C₁₀H₈

naphthalene

¹A_g

D_2h

1322

C₁₀H₁₀

bullvalene

1323

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1324

C₁₀H₂₂

Decane

¹A_G

C_2h

1325

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1326

C₄F₆

perfluorobutadiene

¹A

C₂

1327

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1328

C₁₂H₈

biphenylene

¹A_g

D_2h

1329

C₁₂H₁₀

Heptalene

¹A

C₂

1330

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1331

S₂F₁₀

disulphur decafluoride

1332

C₁₃H₁₀

Fluorene

1333

C₁₄H₁₄

Bibenzyl

¹A

C₂

1334

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1335

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1336

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1337

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1338

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1339

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	DS	Mercapto-d	ds
85	TeH	Telluryl radical	teh
86	D₂O	Deuterium oxide	d2o
87	D₂S	Hydrogen sulfide-d2	d2s
88	H₂Te	Hydrogen Telluride	h2te
89	Mn	Manganese atom	mn
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	DF	Hydrofluoric acid-d	df
94	DCl	Hydrochloric acid-d	dcl
95	HI	Hydrogen iodide	hi
96	H₂F⁺	dihydrogen fluoride cation	h2f+
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	HNC	hydrogen isocyanide	hnc
160	HCN^-	Hydrogen cyanide anion	hcn-
161	HCP	Phosphaethyne	hcp
162	NNH	Dinitrogen monohydride	nnh
163	HPO	Hydrogen phosphorus oxide	hpo
164	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
165	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
166	H₂CN⁺	hydrocyanonium cation	h2cn+
167	HCNH⁺	N-protonated HCN	hcnh+
168	P₂H₄	Diphosphine	p2h4
169	CH₃PH₂	Methyl phosphine	ch3ph2
170	CH₃NH₃⁺	protonated methylamine	ch3nh3+
171	LiO^-	lithium oxide anion	lio-
172	LiO⁺	lithium oxide cation	lio+
173	NaO^-	sodium oxide anion	nao-
174	NaO⁺	sodium oxide cation	nao+
175	CuO	Copper Monoxide	cuo
176	BeO^-	Beryllium monoxide anion	beo-
177	BeS	beryllium sulfide	bes
178	MgO	magnesium oxide	mgo
179	MgO^-	magnesium oxide anion	mgo-
180	MgO⁺	magnesium oxide cation	mgo+
181	MgS	magnesium sulfide	mgs
182	MgS^-	magnesium sulfide anion	mgs-
183	MgS⁺	magnesium sulfide cation	mgs+
184	ZnO	zinc monoxide	zno
185	ZnS	Zinc sulfide	zns
186	BeS^-	Beryllium monosulfide anion	bes-
187	BeS⁺	Beryllium monosulfide cation	bes+
188	BO^-	boron monoxide anion	bo-
189	AlO	Aluminum monoxide	alo
190	AlO^-	Aluminum monoxide anion	alo-
191	AlO⁺	aluminum monoxide cation	alo+
192	BS	boron sulfide	bs
193	BS^-	boron monosulfide anion	bs-
194	BS⁺	boron monosulfide cation	bs+
195	AlS	Aluminum sulfide	als
196	AlS^-	aluminum monosulfide anion	als-
197	AlS⁺	aluminum monosulfide cation	als+
198	BO⁺	boron monoxide cation	bo+
199	CS	carbon monosulfide	cs
200	CS^-	carbon monosulfide anion	cs-
201	CS⁺	carbon monosulfide cation	cs+
202	SiO^-	silicon monoxide anion	sio-
203	SiO⁺	silicon monoxide cation	sio+
204	SiS^-	silicon monosulfide anion	sis-
205	SiS⁺	silicon monosulfide cation	sis+
206	CSe^-	Carbon monoselenide anion	cse-
207	CSe⁺	Carbon monoselenide cation	cse+
208	NS⁺	nitrogen sulfide cation	ns+
209	PO^-	phosphorus monoxide anion	po-
210	PO⁺	phosphorus monoxide cation	po+
211	PS^-	phosphorus monosulfide anion	ps-
212	PS⁺	phosphorus monosulfide cation	ps+
213	AsO	Arsenic monoxide	aso
214	SO^-	sulfur monoxide anion	so-
215	S₂^-	sulfur diatomic anion	s2-
216	S₂⁺	sulfur diatomic cation	s2+
217	SeO^-	selenium monoxide anion	seo-
218	SeO⁺	selenium monoxide cation	seo+
219	SeS	Selenium monosulfide	ses
220	SeS^-	selenium monosulfide anion	ses-
221	SeS⁺	selenium monosulfide cation	ses+
222	TeO	Tellurium monoxide	teo
223	Se₂^-	selenium diatomic anion	se2-
224	Se₂⁺	selenium diatomic cation	se2+
225	Te₂	Tellurium diatomic	te2
226	NaOH	sodium hydroxide	naoh
227	MgOH	magnesium hydroxide	mgoh
228	CaOH	Calcium monohydroxide	caoh
229	HCS	Thioformyl radical	hcs
230	HCS^-	Thioformyl anion	hcs-
231	HCS⁺	Thioformyl cation	hcs+
232	HNO^-	Nitrosyl hydride anion	hno-
233	HNS	Sulfur imide	hns
234	HO₂^-	Hydroperoxy anion	ho2-
235	CH₃O	Methoxy radical	ch3o
236	CH₃S	thiomethoxy	ch3s
237	CH₃SeH	Methane selenol	ch3seh
238	H₂ONH₃	Water Ammonia Dimer	h2onh3
239	LiCl^-	lithium chloride anion	licl-
240	LiCl⁺	lithium chloride cation	licl+
241	NaF^-	sodium fluoride anion	naf-
242	KF	Potassium Fluoride	kf
243	NaCl^-	sodium chloride anion	nacl-
244	NaCl⁺	sodium chloride cation	nacl+
245	KCl	Potassium Chloride	kcl
246	CuF	Copper monofluoride	cuf
247	LiBr^-	lithium bromide anion	libr-
248	LiBr⁺	lithium bromide cation	libr+
249	CuCl	Copper monochloride	cucl
250	NaBr	Sodium Bromide	nabr
251	NaBr^-	sodium bromide anion	nabr-
252	NaBr⁺	sodium bromide cation	nabr+
253	KBr	Potassium Bromide	kbr
254	KI	Potassium Iodide	ki
255	LiF^-	lithium fluoride anion	lif-
256	BeF	Beryllium monofluoride	bef
257	BeF⁺	Beryllium monofluoride cation	bef+
258	BeCl	beryllium monochloride	becl
259	MgF	Magnesium monofluoride	mgf
260	MgF^-	magnesium fluoride anion	mgf-
261	CaF	Calcium monofluoride	caf
262	MgCl	magnesium monochloride	mgcl
263	MgCl^-	magnesium monochloride anion	mgcl-
264	MgCl⁺	magnesium monochloride cation	mgcl+
265	CaCl	calcium monochloride	cacl
266	ZnF^-	Zinc monofluoride anion	znf-
267	ZnF⁺	Zinc monofluoride cation	znf+
268	ZnCl	Zinc monochloride	zncl
269	BeCl^-	beryllium monochloride anion	becl-
270	BeCl⁺	beryllium monochloride cation	becl+
271	BF^-	Boron monofluoride anion	bf-
272	BF⁺	Boron monofluoride cation	bf+
273	AlF^-	Aluminum monofluoride anion	alf-
274	AlF⁺	Aluminum monofluoride cation	alf+
275	BCl	boron monochloride	bcl
276	BCl^-	boron monochloride anion	bcl-
277	BCl⁺	boron monochloride cation	bcl+
278	AlCl^-	aluminum monochloride anion	alcl-
279	AlCl⁺	aluminum monochloride cation	alcl+
280	AlI	Aluminum monoiodide	ali
281	CF^-	carbon monofluoride anion	cf-
282	CF⁺	carbon monofluoride cation	cf+
283	CCl	carbon monochloride	ccl
284	CCl^-	carbon monochloride anion	ccl-
285	CCl⁺	carbon monochloride cation	ccl+
286	SiCl^-	silicon monochloride anion	sicl-
287	SiCl⁺	silicon monochloride cation	sicl+
288	NF	nitrogen fluoride	nf
289	NF^-	nitrogen monofluorine anion	nf-
290	NF⁺	nitrogen monofluoirde cation	nf+
291	NCl^-	nitrogen monochloride anion	ncl-
292	NCl⁺	nitrogen monochloride cation	ncl+
293	PF	phosphorus monofluoride	pf
294	PF^-	phosphorus monofluoride anion	pf-
295	PF⁺	phosphorus monofluoride cation	pf+
296	PCl	phosphorus chloride	pcl
297	PCl^-	phosphorus monochloride anion	pcl-
298	PCl⁺	phosphorus monochloride cation	pcl+
299	SbF	Antimony monofluoride	sbf
300	SbCl	Antimony monochloride	sbcl
301	FO^-	flourine oxide anion	fo-
302	FO⁺	fluorine monoxide cation	fo+
303	ClO^-	chlorine monoxide anion	clo-
304	SF^-	sulfur monofluoride anion	sf-
305	SCl^-	sulfur monochloride anion	scl-
306	IO	Iodine monoxide	io
307	ClF^-	clorine monofluoride anion	clf-
308	BrF^-	bromine fluoride anion	brf-
309	BrF⁺	bromine fluoride cation	brf+
310	BrCl^-	bromine chloride anion	brcl-
311	BrCl⁺	bromine chloride cation	brcl+
312	I₂	Iodine diatomic	i2
313	DOCl	Hypochlorous acid-d	docl
314	HOI	Hypoiodous acid	hoi
315	FHF	Hydrogen difluoride	fhf
316	NH₂F	monofluoroamine	nh2f
317	H₂F₂	Hydrogen fluoride dimer	h2f2
318	CH₃I	methyl iodide	ch3i
319	SiH₃I	Silyl Iodide	sih3i
320	C₃⁺	carbon trimer cation	c3+
321	C₃H₃	Propargyl radical	propargyl
322	C₃H₃^-	Propargyl anion	c3h3-
323	C₃H₃⁺	cyclopropenyl cation	cpr+
324	C₃H₃⁺	Propargyl cation	c3h3+
325	Zn(CH₃)₂	dimethyl zinc	dmz
326	SiH₂(CH₃)₂	dimethylsilane	dms
327	CuCN	Copper cyanide	cucn
328	N₃^-	azide anion	n3-
329	HCNN	diazomethyl radical	hcnn
330	CH₂N₂	diazirine	ch2n2
331	CH₂NN	diazomethane	ch2nn
332	CH₃NC	methyl isocyanide	ch3nc
333	NHCHNH₂	aminomethanimine	cn2h4
334	C₂H₅N	Aziridine	c2h5n
335	CH₂CHNH₂	aminoethene	aminoethene
336	CH₂NCH₃	N-methylmethanimine	nmm
337	NH₂BHNH₂	diaminoborane	nh2bhnh2
338	CH₃NHCH₃	Dimethylamine	ch3nhch3
339	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
340	CNO^-	fulminate	cno-
341	NCO^-	cyanate	nco-
342	SCN	thiocyanato radical	scn
343	SCN^-	thiocyanide anion	scn-
344	BO₂	Boron dioxide	bo2
345	BO₂^-	Boron dioxide anion	bo2-
346	BO₂⁺	Boron dioxide cation	bo2+
347	N₂O⁺	Nitrous oxide cation	n2o+
348	CO₂^-	Carbon dioxide anion	co2-
349	OCS⁺	Carbonyl sulfide cation	cos+
350	SiO₂	silicon dioxide	sio2
351	CS₂⁺	Carbon disulfide cation	cs2+
352	SCTe	Carbon sulfide Telluride	scte
353	NO₂^-	Nitrogen dioxide anion	no2-
354	PO₂	Phosphorus dioxide	po2
355	PO₂^-	Phosphorus dioxide anion	po2-
356	PO₂⁺	Phosphorus dioxide cation	po2+
357	O₃^-	Ozone anion	o3-
358	O₃⁺	Ozone cation	o3+
359	SO₂^-	Sulfur dioxide anion	so2-
360	SO₂⁺	Sulfur dioxide cation	so2+
361	TeO₂	Tellurium Dioxide	teo2
362	CS₂H⁺	Carbon disulfide, protonated	cs2h+
363	HNCO	Isocyanic acid	hnco
364	HOCN	cyanic acid	hocn
365	HCO₂^-	formate anion	hco2-
366	HNNO	nitrosoazane	hnno
367	HOCO⁺	Hydrocarboxyl cation	hoco+
368	HNO₂	Nitrous acid	hno2
369	HNO₂⁺	nitrous acid cation	hno2+
370	CH₂CO⁺	Ketene cation	ch2co+
371	HCCOH	ethynol	hccoh
372	CH₂O₂	Dioxirane	diox
373	CH₂CHO	Vinyloxy radical	ch2cho
374	CH₃CO	Acetyl radical	ch3co
375	CH₃CO^-	Acetyl anion	ch3co-
376	CH₃CO⁺	acetyl cation	ch3co+
377	CH₂OOH	CH2OOH radical	ch2ooh
378	CH₃OO	methylperoxy radical	ch3oo
379	CH₃OO^-	methylperoxy anion	ch3oo-
380	CH₃OO⁺	methylperoxy cation	ch3oo+
381	CH₂CHOH	ethenol	ch2choh
382	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
383	CH₃OOH	Methyl peroxide	ch3ooh
384	H₂OH₂CO	water formaldehyde dimer	h2oh2co
385	CH₃OHH₂O	methanol water dimer	ch3ohh2o
386	H₂OCH₃OH	water methanol dimer	h2och3oh
387	ZnF₂	Zinc difluoride	znf2
388	FCN	Cyanogen fluoride	fcn
389	ClCN	chlorocyanogen	clcn
390	MgCl₂	Magnesium dichloride	mgcl2
391	ZnCl₂	Zinc dichloride	zncl2
392	CaF₂	Calcium difluoride	caf2
393	BrNO	Nitrosyl bromide	brno
394	INO	Nitrosyl iodide	ino
395	CF₂^-	Difluoromethylene anion	cf2-
396	CF₂⁺	Difluoromethylene cation	cf2+
397	CCl₂	dichloromethylene	ccl2
398	CCl₂^-	dichloromethylene anion	ccl2-
399	CCl₂⁺	dichloromethylene cation	ccl2+
400	SiCl₂	Dichlorosilylene	sicl2
401	FOO	Dioxygen monofluoride radical	foo
402	ClOO	chloroperoxy radical	cloo
403	ClOO⁺	chloroperoxy cation	cloo+
404	OClO⁺	Chlorine dioxide cation	oclo+
405	ClS₂	Sulfur chloride	cls2
406	NF₂	Difluoroamino radical	nf2
407	NF₂⁺	Difluoroamino cation	nf2+
408	F₂O	Difluorine monoxide	f2o
409	SF₂⁺	sulfur difluoride cation	sf2+
410	Cl₂O	Dichlorine monoxide	cl2o
411	BrOCl	Bromine hypochlorite	brocl
412	BrOBr	Bromine oxide	brobr
413	I₃^-	triiodide	i3-
414	HCCF⁺	fluoroacetylene cation	hccf+
415	HFCO	formyl fluoride	hfco
416	COHCl	Formyl chloride	cohcl
417	COHBr	Formyl bromide	cohbr
418	BHF₂	Difluoroborane	bhf2
419	BHCl₂	Borane, dichloro-	bhcl2
420	HOClO	Chlorous acid	hoclo
421	CH₂FCl	fluorochloromethane	ch2fcl
422	CH₂ClI	chloroiodomethane	ch2cli
423	CH₂BrI	bromoiodomethane	ch2bri
424	CH₂CHF⁺	fluoroethene cation	ch2chf+
425	C₂H₃Cl	Ethene, chloro-	ch2chcl
426	C₂H₃Br	vinyl bromide	c2h3br
427	C₂H₃I	Vinyl iodide	c2h3i
428	C₂H₅F	fluoroethane	c2h5f
429	CH₃CH₂Cl	Ethyl chloride	c2h5cl
430	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
431	XeF₂	Xenon difluoride	xef2
432	C₄⁺	Carbon tetramer cation	c4+
433	C₂H₃CCH	1-Buten-3-yne	c2h3cch
434	H₂CCCCH₂	Butatriene	h2cccch2
435	C₄H₆	Cyclobutene	c822355
436	C₄H₆	Methylenecyclopropane	c6142730
437	CH₂CCHCH₃	1,2-Butadiene	butad12
438	CH₃CCCH₃	2-Butyne	c503173
439	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
440	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
441	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
442	B(CH₃)₃	trimethylborane	bme3
443	Al(CH₃)₃	trimethyl aluminum	tma
444	C(CH₃)₃	Tert-butyl radical	tbutyl
445	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
446	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
447	CH₃CH(CH₃)CH₃	Isobutane	isobutane
448	SiH(CH₃)₃	trimethylsilane	trimsi
449	C₂N₂⁺	Cyanogen cation	c2n2+
450	P₄	Phosphorus tetramer	p4
451	HCCCN	Cyanoacetylene	hcccn
452	C₃H₃N	acrylonitrile	ch2chcn
453	C₃H₇N	Cyclopropylamine	cpram
454	C₃H₇N	Azetidine	azet
455	C₂H₈N₂	Ethylenediamine	ethdiam
456	CH₃NHNHCH₃	dimethyl hydrazine	dmh
457	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
458	N(CH₃)₃	Trimethylamine	trimeam
459	As(CH₃)₃	trimethyl arsine	tmas
460	Li₂O₂	dilithium dioxide	li2o2
461	B₂O₂	Diboron dioxide	b2o2
462	CO₃^--	carbonate	co3--
463	NO₃	Nitrogen trioxide	no3
464	SO₃^-	Sulfur trioxide anion	so3-
465	SO₃⁺	Sulfur trioxide cation	so3+
466	TeO₃	Tellurium trioxide	teo3
467	HCO₃^-	bicarbonate anion	hco3-
468	C₂H₂CO	cyclopropenone	c2h2co
469	HCCCHO	2-propynal	hcccho
470	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
471	H₂CS₃	thiocarbonic acid	h2cs3
472	CH₃COO^-	acetate anion	ch3coo-
473	CH₃ONO	Methyl nitrite	ch3ono
474	H₃BO₃	Boric acid	h3bo3
475	C₃H₄O	2-Propyn-1-ol	c107197
476	C₃H₄O	allenol	c9000071
477	C₃H₄O	Cyclopropanone	cpone
478	C₃H₄O	Methylketene	c6004440
479	NH₂CONH₂⁺	Urea cation	urea+
480	NH₂CSNH₂	Thiourea	thiourea
481	C₂H₄O₂	1,3-dioxetane	c2h4o2
482	CH₃COOH	Acetic acid	ch3cooh
483	CH₃OCHO	methyl formate	ch3ocho
484	CHOCH₂OH	hydroxy acetaldehyde	haa
485	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
486	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
487	HCOOHH₂O	Formic acid water dimer	hcoohh2o
488	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
489	CH₃CONH₂	Acetamide	acetamide
490	C₃H₆O	Propylene oxide	prox
491	C₃H₆S	Thietane	thietane
492	C₃H₆S	Thiirane, methyl-	methiirane
493	C₂H₆O₂	1,2-Ethanediol	ethdiol
494	CH₃OOCH₃	dimethylperoxide	dmp
495	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
496	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
497	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
498	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
499	C₃H₇SH	1-Propanethiol	prsh
500	CH₃CHSHCH₃	2-Propanethiol	isoprsh

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

H₂F⁺

dihydrogen fluoride cation

h2f+

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

HNC

hydrogen isocyanide

hnc

160

HCN^-

Hydrogen cyanide anion

hcn-

161

HCP

Phosphaethyne

hcp

162

NNH

Dinitrogen monohydride

nnh

163

HPO

Hydrogen phosphorus oxide

hpo

164

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

165

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

166

H₂CN⁺

hydrocyanonium cation

h2cn+

167

HCNH⁺

N-protonated HCN

hcnh+

168

P₂H₄

Diphosphine

p2h4

169

CH₃PH₂

Methyl phosphine

ch3ph2

170

CH₃NH₃⁺

protonated methylamine

ch3nh3+

171

LiO^-

lithium oxide anion

lio-

172

LiO⁺

lithium oxide cation

lio+

173

NaO^-

sodium oxide anion

nao-

174

NaO⁺

sodium oxide cation

nao+

175

CuO

Copper Monoxide

cuo

176

BeO^-

Beryllium monoxide anion

beo-

177

BeS

beryllium sulfide

bes

178

MgO

magnesium oxide

mgo

179

MgO^-

magnesium oxide anion

mgo-

180

MgO⁺

magnesium oxide cation

mgo+

181

MgS

magnesium sulfide

mgs

182

MgS^-

magnesium sulfide anion

mgs-

183

MgS⁺

magnesium sulfide cation

mgs+

184

ZnO

zinc monoxide

zno

185

ZnS

Zinc sulfide

zns

186

BeS^-

Beryllium monosulfide anion

bes-

187

BeS⁺

Beryllium monosulfide cation

bes+

188

BO^-

boron monoxide anion

bo-

189

AlO

Aluminum monoxide

alo

190

AlO^-

Aluminum monoxide anion

alo-

191

AlO⁺

aluminum monoxide cation

alo+

192

boron sulfide

193

BS^-

boron monosulfide anion

bs-

194

BS⁺

boron monosulfide cation

bs+

195

AlS

Aluminum sulfide

als

196

AlS^-

aluminum monosulfide anion

als-

197

AlS⁺

aluminum monosulfide cation

als+

198

BO⁺

boron monoxide cation

bo+

199

carbon monosulfide

200

CS^-

carbon monosulfide anion

cs-

201

CS⁺

carbon monosulfide cation

cs+

202

SiO^-

silicon monoxide anion

sio-

203

SiO⁺

silicon monoxide cation

sio+

204

SiS^-

silicon monosulfide anion

sis-

205

SiS⁺

silicon monosulfide cation

sis+

206

CSe^-

Carbon monoselenide anion

cse-

207

CSe⁺

Carbon monoselenide cation

cse+

208

NS⁺

nitrogen sulfide cation

ns+

209

PO^-

phosphorus monoxide anion

po-

210

PO⁺

phosphorus monoxide cation

po+

211

PS^-

phosphorus monosulfide anion

ps-

212

PS⁺

phosphorus monosulfide cation

ps+

213

AsO

Arsenic monoxide

aso

214

SO^-

sulfur monoxide anion

so-

215

S₂^-

sulfur diatomic anion

s2-

216

S₂⁺

sulfur diatomic cation

s2+

217

SeO^-

selenium monoxide anion

seo-

218

SeO⁺

selenium monoxide cation

seo+

219

SeS

Selenium monosulfide

ses

220

SeS^-

selenium monosulfide anion

ses-

221

SeS⁺

selenium monosulfide cation

ses+

222

TeO

Tellurium monoxide

teo

223

Se₂^-

selenium diatomic anion

se2-

224

Se₂⁺

selenium diatomic cation

se2+

225

Te₂

Tellurium diatomic

te2

226

NaOH

sodium hydroxide

naoh

227

MgOH

magnesium hydroxide

mgoh

228

CaOH

Calcium monohydroxide

caoh

229

HCS

Thioformyl radical

hcs

230

HCS^-

Thioformyl anion

hcs-

231

HCS⁺

Thioformyl cation

hcs+

232

HNO^-

Nitrosyl hydride anion

hno-

233

HNS

Sulfur imide

hns

234

HO₂^-

Hydroperoxy anion

ho2-

235

CH₃O

Methoxy radical

ch3o

236

CH₃S

thiomethoxy

ch3s

237

CH₃SeH

Methane selenol

ch3seh

238

H₂ONH₃

Water Ammonia Dimer

h2onh3

239

LiCl^-

lithium chloride anion

licl-

240

LiCl⁺

lithium chloride cation

licl+

241

NaF^-

sodium fluoride anion

naf-

242

Potassium Fluoride

243

NaCl^-

sodium chloride anion

nacl-

244

NaCl⁺

sodium chloride cation

nacl+

245

KCl

Potassium Chloride

kcl

246

CuF

Copper monofluoride

cuf

247

LiBr^-

lithium bromide anion

libr-

248

LiBr⁺

lithium bromide cation

libr+

249

CuCl

Copper monochloride

cucl

250

NaBr

Sodium Bromide

nabr

251

NaBr^-

sodium bromide anion

nabr-

252

NaBr⁺

sodium bromide cation

nabr+

253

KBr

Potassium Bromide

kbr

254

Potassium Iodide

255

LiF^-

lithium fluoride anion

lif-

256

BeF

Beryllium monofluoride

bef

257

BeF⁺

Beryllium monofluoride cation

bef+

258

BeCl

beryllium monochloride

becl

259

MgF

Magnesium monofluoride

mgf

260

MgF^-

magnesium fluoride anion

mgf-

261

CaF

Calcium monofluoride

caf

262

MgCl

magnesium monochloride

mgcl

263

MgCl^-

magnesium monochloride anion

mgcl-

264

MgCl⁺

magnesium monochloride cation

mgcl+

265

CaCl

calcium monochloride

cacl

266

ZnF^-

Zinc monofluoride anion

znf-

267

ZnF⁺

Zinc monofluoride cation

znf+

268

ZnCl

Zinc monochloride

zncl

269

BeCl^-

beryllium monochloride anion

becl-

270

BeCl⁺

beryllium monochloride cation

becl+

271

BF^-

Boron monofluoride anion

bf-

272

BF⁺

Boron monofluoride cation

bf+

273

AlF^-

Aluminum monofluoride anion

alf-

274

AlF⁺

Aluminum monofluoride cation

alf+

275

BCl

boron monochloride

bcl

276

BCl^-

boron monochloride anion

bcl-

277

BCl⁺

boron monochloride cation

bcl+

278

AlCl^-

aluminum monochloride anion

alcl-

279

AlCl⁺

aluminum monochloride cation

alcl+

280

AlI

Aluminum monoiodide

ali

281

CF^-

carbon monofluoride anion

cf-

282

CF⁺

carbon monofluoride cation

cf+

283

CCl

carbon monochloride

ccl

284

CCl^-

carbon monochloride anion

ccl-

285

CCl⁺

carbon monochloride cation

ccl+

286

SiCl^-

silicon monochloride anion

sicl-

287

SiCl⁺

silicon monochloride cation

sicl+

288

nitrogen fluoride

289

NF^-

nitrogen monofluorine anion

nf-

290

NF⁺

nitrogen monofluoirde cation

nf+

291

NCl^-

nitrogen monochloride anion

ncl-

292

NCl⁺

nitrogen monochloride cation

ncl+

293

phosphorus monofluoride

294

PF^-

phosphorus monofluoride anion

pf-

295

PF⁺

phosphorus monofluoride cation

pf+

296

PCl

phosphorus chloride

pcl

297

PCl^-

phosphorus monochloride anion

pcl-

298

PCl⁺

phosphorus monochloride cation

pcl+

299

SbF

Antimony monofluoride

sbf

300

SbCl

Antimony monochloride

sbcl

301

FO^-

flourine oxide anion

fo-

302

FO⁺

fluorine monoxide cation

fo+

303

ClO^-

chlorine monoxide anion

clo-

304

SF^-

sulfur monofluoride anion

sf-

305

SCl^-

sulfur monochloride anion

scl-

306

Iodine monoxide

307

ClF^-

clorine monofluoride anion

clf-

308

BrF^-

bromine fluoride anion

brf-

309

BrF⁺

bromine fluoride cation

brf+

310

BrCl^-

bromine chloride anion

brcl-

311

BrCl⁺

bromine chloride cation

brcl+

312

I₂

Iodine diatomic

313

DOCl

Hypochlorous acid-d

docl

314

HOI

Hypoiodous acid

hoi

315

FHF

Hydrogen difluoride

fhf

316

NH₂F

monofluoroamine

nh2f

317

H₂F₂

Hydrogen fluoride dimer

h2f2

318

CH₃I

methyl iodide

ch3i

319

SiH₃I

Silyl Iodide

sih3i

320

C₃⁺

carbon trimer cation

c3+

321

C₃H₃

Propargyl radical

propargyl

322

C₃H₃^-

Propargyl anion

c3h3-

323

C₃H₃⁺

cyclopropenyl cation

cpr+

324

C₃H₃⁺

Propargyl cation

c3h3+

325

Zn(CH₃)₂

dimethyl zinc

dmz

326

SiH₂(CH₃)₂

dimethylsilane

dms

327

CuCN

Copper cyanide

cucn

328

N₃^-

azide anion

n3-

329

HCNN

diazomethyl radical

hcnn

330

CH₂N₂

diazirine

ch2n2

331

CH₂NN

diazomethane

ch2nn

332

CH₃NC

methyl isocyanide

ch3nc

333

NHCHNH₂

aminomethanimine

cn2h4

334

C₂H₅N

Aziridine

c2h5n

335

CH₂CHNH₂

aminoethene

336

CH₂NCH₃

N-methylmethanimine

nmm

337

NH₂BHNH₂

diaminoborane

nh2bhnh2

338

CH₃NHCH₃

Dimethylamine

ch3nhch3

339

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

340

CNO^-

fulminate

cno-

341

NCO^-

cyanate

nco-

342

SCN

thiocyanato radical

scn

343

SCN^-

thiocyanide anion

scn-

344

BO₂

Boron dioxide

bo2

345

BO₂^-

Boron dioxide anion

bo2-

346

BO₂⁺

Boron dioxide cation

bo2+

347

N₂O⁺

Nitrous oxide cation

n2o+

348

CO₂^-

Carbon dioxide anion

co2-

349

OCS⁺

Carbonyl sulfide cation

cos+

350

SiO₂

silicon dioxide

sio2

351

CS₂⁺

Carbon disulfide cation

cs2+

352

SCTe

Carbon sulfide Telluride

scte

353

NO₂^-

Nitrogen dioxide anion

no2-

354

PO₂

Phosphorus dioxide

po2

355

PO₂^-

Phosphorus dioxide anion

po2-

356

PO₂⁺

Phosphorus dioxide cation

po2+

357

O₃^-

Ozone anion

o3-

358

O₃⁺

Ozone cation

o3+

359

SO₂^-

Sulfur dioxide anion

so2-

360

SO₂⁺

Sulfur dioxide cation

so2+

361

TeO₂

Tellurium Dioxide

teo2

362

CS₂H⁺

Carbon disulfide, protonated

cs2h+

363

HNCO

Isocyanic acid

hnco

364

HOCN

cyanic acid

hocn

365

HCO₂^-

formate anion

hco2-

366

HNNO

nitrosoazane

hnno

367

HOCO⁺

Hydrocarboxyl cation

hoco+

368

HNO₂

Nitrous acid

hno2

369

HNO₂⁺

nitrous acid cation

hno2+

370

CH₂CO⁺

Ketene cation

ch2co+

371

HCCOH

ethynol

hccoh

372

CH₂O₂

Dioxirane

diox

373

CH₂CHO

Vinyloxy radical

ch2cho

374

CH₃CO

Acetyl radical

ch3co

375

CH₃CO^-

Acetyl anion

ch3co-

376

CH₃CO⁺

acetyl cation

ch3co+

377

CH₂OOH

CH2OOH radical

ch2ooh

378

CH₃OO

methylperoxy radical

ch3oo

379

CH₃OO^-

methylperoxy anion

ch3oo-

380

CH₃OO⁺

methylperoxy cation

ch3oo+

381

CH₂CHOH

ethenol

ch2choh

382

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

383

CH₃OOH

Methyl peroxide

ch3ooh

384

H₂OH₂CO

water formaldehyde dimer

h2oh2co

385

CH₃OHH₂O

methanol water dimer

ch3ohh2o

386

H₂OCH₃OH

water methanol dimer

h2och3oh

387

ZnF₂

Zinc difluoride

znf2

388

FCN

Cyanogen fluoride

fcn

389

ClCN

chlorocyanogen

clcn

390

MgCl₂

Magnesium dichloride

mgcl2

391

ZnCl₂

Zinc dichloride

zncl2

392

CaF₂

Calcium difluoride

caf2

393

BrNO

Nitrosyl bromide

brno

394

INO

Nitrosyl iodide

ino

395

CF₂^-

Difluoromethylene anion

cf2-

396

CF₂⁺

Difluoromethylene cation

cf2+

397

CCl₂

dichloromethylene

ccl2

398

CCl₂^-

dichloromethylene anion

ccl2-

399

CCl₂⁺

dichloromethylene cation

ccl2+

400

SiCl₂

Dichlorosilylene

sicl2

401

FOO

Dioxygen monofluoride radical

foo

402

ClOO

chloroperoxy radical

cloo

403

ClOO⁺

chloroperoxy cation

cloo+

404

OClO⁺

Chlorine dioxide cation

oclo+

405

ClS₂

Sulfur chloride

cls2

406

NF₂

Difluoroamino radical

nf2

407

NF₂⁺

Difluoroamino cation

nf2+

408

F₂O

Difluorine monoxide

f2o

409

SF₂⁺

sulfur difluoride cation

sf2+

410

Cl₂O

Dichlorine monoxide

cl2o

411

BrOCl

Bromine hypochlorite

brocl

412

BrOBr

Bromine oxide

brobr

413

I₃^-

triiodide

i3-

414

HCCF⁺

fluoroacetylene cation

hccf+

415

HFCO

formyl fluoride

hfco

416

COHCl

Formyl chloride

cohcl

417

COHBr

Formyl bromide

cohbr

418

BHF₂

Difluoroborane

bhf2

419

BHCl₂

Borane, dichloro-

bhcl2

420

HOClO

Chlorous acid

hoclo

421

CH₂FCl

fluorochloromethane

ch2fcl

422

CH₂ClI

chloroiodomethane

ch2cli

423

CH₂BrI

bromoiodomethane

ch2bri

424

CH₂CHF⁺

fluoroethene cation

ch2chf+

425

C₂H₃Cl

Ethene, chloro-

ch2chcl

426

C₂H₃Br

vinyl bromide

c2h3br

427

C₂H₃I

Vinyl iodide

c2h3i

428

C₂H₅F

fluoroethane

c2h5f

429

CH₃CH₂Cl

Ethyl chloride

c2h5cl

430

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

431

XeF₂

Xenon difluoride

xef2

432

C₄⁺

Carbon tetramer cation

c4+

433

C₂H₃CCH

1-Buten-3-yne

c2h3cch

434

H₂CCCCH₂

Butatriene

h2cccch2

435

C₄H₆

Cyclobutene

c822355

436

C₄H₆

Methylenecyclopropane

c6142730

437

CH₂CCHCH₃

1,2-Butadiene

butad12

438

CH₃CCCH₃

2-Butyne

c503173

439

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

440

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

441

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

442

B(CH₃)₃

trimethylborane

bme3

443

Al(CH₃)₃

trimethyl aluminum

tma

444

C(CH₃)₃

Tert-butyl radical

tbutyl

445

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

446

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

447

CH₃CH(CH₃)CH₃

Isobutane

isobutane

448

SiH(CH₃)₃

trimethylsilane

trimsi

449

C₂N₂⁺

Cyanogen cation

c2n2+

450

P₄

Phosphorus tetramer

451

HCCCN

Cyanoacetylene

hcccn

452

C₃H₃N

acrylonitrile

ch2chcn

453

C₃H₇N

Cyclopropylamine

cpram

454

C₃H₇N

Azetidine

azet

455

C₂H₈N₂

Ethylenediamine

ethdiam

456

CH₃NHNHCH₃

dimethyl hydrazine

dmh

457

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

458

N(CH₃)₃

Trimethylamine

trimeam

459

As(CH₃)₃

trimethyl arsine

tmas

460

Li₂O₂

dilithium dioxide

li2o2

461

B₂O₂

Diboron dioxide

b2o2

462

CO₃^--

carbonate

co3--

463

NO₃

Nitrogen trioxide

no3

464

SO₃^-

Sulfur trioxide anion

so3-

465

SO₃⁺

Sulfur trioxide cation

so3+

466

TeO₃

Tellurium trioxide

teo3

467

HCO₃^-

bicarbonate anion

hco3-

468

C₂H₂CO

cyclopropenone

c2h2co

469

HCCCHO

2-propynal

hcccho

470

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

471

H₂CS₃

thiocarbonic acid

h2cs3

472

CH₃COO^-

acetate anion

ch3coo-

473

CH₃ONO

Methyl nitrite

ch3ono

474

H₃BO₃

Boric acid

h3bo3

475

C₃H₄O

2-Propyn-1-ol

c107197

476

C₃H₄O

allenol

c9000071

477

C₃H₄O

Cyclopropanone

cpone

478

C₃H₄O

Methylketene

c6004440

479

NH₂CONH₂⁺

Urea cation

urea+

480

NH₂CSNH₂

Thiourea

thiourea

481

C₂H₄O₂

1,3-dioxetane

c2h4o2

482

CH₃COOH

Acetic acid

ch3cooh

483

CH₃OCHO

methyl formate

ch3ocho

484

CHOCH₂OH

hydroxy acetaldehyde

haa

485

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

486

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

487

HCOOHH₂O

Formic acid water dimer

hcoohh2o

488

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

489

CH₃CONH₂

Acetamide

acetamide

490

C₃H₆O

Propylene oxide

prox

491

C₃H₆S

Thietane

thietane

492

C₃H₆S

Thiirane, methyl-

methiirane

493

C₂H₆O₂

1,2-Ethanediol

ethdiol

494

CH₃OOCH₃

dimethylperoxide

dmp

495

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

496

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

497

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

498

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

499

C₃H₇SH

1-Propanethiol

prsh

500

CH₃CHSHCH₃

2-Propanethiol

isoprsh

501

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

502

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

503

Na₂F₂

Sodium Fluoride Dimer

na2f2

504

Na₂Cl₂

Disodium dichloride

na2cl2

505

C₂F₂

difluoroacetylene

c2f2

506

C₂Cl₂

dichloroacetylene

c2cl2

507

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

508

ClNO₂

Nitryl chloride

clno2

509

BrONO

Bromine nitrite

brono

510

N₂F₂

(Z)-Difluorodiazene

n2f2_z

511

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

512

COFCl

Carbonic chloride fluoride

cofcl

513

CCl₂O

Phosgene

cl2co

514

COBr₂

Carbonic dibromide

cobr2

515

BF₃^-

Borane, trifluoro- anion

bf3-

516

AlF₂Cl

Aluminum chloride difluoride

alclf2

517

AlFCl₂

Aluminum dichloride fluoride

alcl2f

518

AlCl₃

Aluminum trichloride

alcl3

519

AlBr₃

Aluminum Bromide

albr3

520

ClO₃

Chlorine trioxide

clo3

521

ClO₃^-

chlorate anion

clo3-

522

BrO₃^-

Bromate anion

bro3-

523

CF₃

Trifluoromethyl radical

cf3

524

CCl₃

Trichloromethyl radical

ccl3

525

CCl₃^-

Trichloromethyl anion

ccl3-

526

CCl₃⁺

Trichloromethyl cation

ccl3+

527

SiCl₃

trichlorosilyl radical

sicl3

528

SiCl₃⁺

trichlorosilyl cation

sicl3+

529

FSSF

Difluorodisulfane

fssf

530

S₂F₂

Thio-thionyl fluoride

s2f2

531

SOCl₂

thionyl chloride

socl2

532

SeOCl₂

selenium oxychloride

seocl2

533

NF₃^-

Nitrogen trifluoride anion

nf3-

534

NF₃⁺

Nitrogen trifluoride cation

nf3+

535

PF₃

Phosphorus trifluoride

pf3

536

AsF₃

Arsenic trifluoride

asf3

537

PCl₃

Phosphorus trichloride

pcl3

538

SbF₃

Antimony Trifluoride

sbf3

539

SbCl₃

Antimony Trichloride

sbcl3

540

AsBr₃

Arsenic tribromide

asbr3

541

ClSSCl

Disulfur dichloride

s2cl2

542

BrF₃

Bromine trifluoride

brf3

543

IF₃

iodone trifluoride

if3

544

CHF₂Cl

difluorochloromethane

chf2cl

545

CHFCl₂

fluorodichloromethane

chfcl2

546

SiHCl₃

Trichlorosilane

sihcl3

547

CHF₂I

difluoroiodomethane

chf2i

548

CHFClI

fluorochloroiodomethane

chfcli

549

CHCl₂I

dichloroiodomethane

chcl2i

550

CHClBr₂

Methane, dibromochloro-

chclbr2

551

CHBr₃

bromoform

chbr3

552

CHI₃

Iodoform

chi3

553

C₂H₂F₂

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

c2h2f2e

554

C₂H₂F₂

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

c2h2f2z

555

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

556

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

557

CHClCHCl

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

chclchcle

558

CHClCHCl

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

chclchclz

559

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

560

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

561

CH₃COF

Acetyl fluoride

ch3cof

562

CH₃COCl

Acetyl Chloride

ch3cocl

563

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

564

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

565

CH₂CFCH₃

2-fluoropropene

2fpro

566

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

567

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

568

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

569

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

570

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

571

C₅H₅^-

cylopentadienyl anion

c5h5-

572

C₅H₆

1,3-Cyclopentadiene

c542927

573

C₅H₆

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

c78808

574

C₅H₆

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

c2004695

575

C₅H₆

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

c1574409

576

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

577

C₅H₆

Cyclopropylacetylene

c6746947

578

C₅H₇

1,3-pentadienyl radical

pdyl

579

C₅H₇

cyclopentenyl radical

cpyl

580

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

581

C₅H₈

1,2-Pentadiene

c591957

582

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

583

C₅H₈

1,3-Pentadiene, (E)-

c2004708

584

C₅H₈

1,4-Pentadiene

c591935

585

C₅H₈

2,3-Pentadiene

c591968

586

C₅H₈

Cyclobutane, methylene-

c1120565

587

C₅H₈

Cyclopentene

c142290

588

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

589

C₅H₁₀

1-Butene, 2-methyl-

c563462

590

C₅H₁₀

2-Butene, 2-methyl-

c513359

591

C₅H₁₀

2-Pentene, (E)-

c646048

592

C₅H₁₀

2-Pentene, (Z)-

c627203

593

C₅H₁₀

Cyclopentane

c287923

594

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

595

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

596

C₅H₁₂

Butane, 2-methyl-

buta2

597

C₅H₁₂

Pentane

pentane

598

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

599

Si(CH₃)₄

tetramethylsilane

tms

600

N₂O₃

Dinitrogen trioxide

n2o3

601

C₃H₂N₂

Malononitrile

c3h2n2

602

C₂H₃N₃

1H-1,2,4-Triazole

c288880

603

C₃H₄N₂

1H-Pyrazole

1hpyraz

604

C₄H₅N

(E)-2-Butenenitrile

c627269

605

C₄H₅N

(Z)-2-Butenenitrile

c1190767

606

C₄H₅N

2H-pyrrole

pyrrole2

607

C₄H₅N

3H-pyrrole

pyrrole3

608

C₄H₅N

Cyclopropanecarbonitrile

c5500210

609

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

610

C₃H₆N₂

3-Aminopropionitrile

c151188

611

C₅H₈

Bicyclo[2.1.0]pentane

c185944

612

C₅H₈

Spiropentane

c157404

613

C₄H₉N

Cyclobutylamine

cbam

614

C₄H₉N

Pyrrolidine

pyrrolidine

615

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

616

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

617

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

618

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

619

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

620

C₃O₂⁺

Carbon suboxide cation

c3o2+

621

CaCO₃

Calcium Carbonate

caco3

622

PO₄^---

phosphate

po4---

623

SO₄^--

sulfate

so4--

624

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

625

H₂SO₄

Sulfuric acid

h2so4

626

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

627

CH₃NO₃

Methyl nitrate

ch3no3

628

C₄H₄O⁺

Furan cation

furan+

629

C₄H₄S

Thiophene

furans

630

C₃H₄O₂

β–Propiolactone

beta

631

C₃H₄O₂

2-Propenoic acid

propenoic2

632

C₃H₄O₂

propanedial

633

C₃H₄O₂

propenalol

634

C₂H₄O₃

trioxolane124

triox

635

HOCH₂COOH

Hydroxyacetic acid

hac

636

CH₂CHCONH₂

Acrylamide

c79061

637

CH₅N₃S

Hydrazinecarbothioamide

c79196

638

H₂NCH₂COOH

Glycine

glycine

639

C₄H₆O

cis-2-butenal

butenal2c

640

C₄H₆O

Cyclobutanone

cbutone

641

C₄H₆O

Furan, 2,3-dihydro-

furan23h

642

C₄H₆O

Furan, 2,5-dihydro-

furan25h

643

CHOCHCHCH₃

2-Butenal

butenal2

644

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

645

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

646

C₂H₆N₂O

Urea, methyl-

c598505

647

C₃H₆O₂

1,3-Dioxolane

dioxolane

648

CH₃COOCH₃

methyl acetate

aame

649

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

650

C₃H₇NO

dimethylformamide

dmf

651

C₃H₇NO

Propanamide

propanam

652

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

653

C₄H₈O

Cyclobutanol

c2919235

654

C₄H₈O

Furan, tetrahydro-

thf

655

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

656

CH₃COCH₂CH₃

2-Butanone

buta2one

657

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

658

CHOCH₂CH₂CH₃

Butanal

butanal

659

C₃H₈O₂

1,3-Propanediol

c504632

660

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

661

C₃H₈O₂

Methane, dimethoxy-

c109875

662

C₃H₈O₂

Propylene glycol

c57556

663

C₃H₈S₂

1,3-Propanedithiol

c109808

664

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

665

C₄H₁₀O

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

butanol2

666

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

667

C₄H₁₀O

Propane, 2-methoxy-

c598538

668

C₄H₁₀O⁺

1-Butanol cation

butanol1+

669

C₂H₅SC₂H₅

Diethyl sulfide

etset

670

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

671

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

672

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

673

FNO₃

Fluorine nitrate

fno3

674

TiCl₄

Titanium tetrachloride

ticl4

675

ClO₄^-

perchlorate anion

clo4-

676

BF₄^-

tetrafluoroboron anion

bf4-

677

ClFO₃

Perchloryl fluoride

clfo3

678

SO₂Cl₂

Sulfuryl chloride

so2cl2

679

F₃NO

Nitrogen trifluoride oxide

f3no

680

F₃PO

Phosphoryl fluoride

pf3o

681

Cl₃PO

Phosphoryl chloride

pcl3o

682

CF₄

Carbon tetrafluoride

cf4

683

SiF₄

Silicon tetrafluoride

sif4

684

CFCl₃

Trichloromonofluoromethane

cfcl3

685

CCl₄⁺

Carbon tetrachloride cation

ccl4+

686

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

687

SiCl₄

Silane, tetrachloro-

sicl4

688

CFClBrI

fluorochlorobromoiodomethane

cfclbri

689

CF₂I₂

difluorodiiodomethane

cf2i2

690

CCl₂I₂

dichlorodiiodomethane

ccl2i2

691

CBr₃I

tribromoiododmethane

cbr3i

692

CI₄

tetraiodomethane

ci4

693

SiI₄

silicon tetraiodide

sii4

694

C₂HF₃

Trifluoroethylene

c2hf3

695

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

696

CHClCCl₂

Trichloroethylene

chclccl2

697

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

698

HSO₃F

Fluorosulfonic acid

hso3f

699

CHClCCHCl

1,3-dichloroallene

chclcchcl

700

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

701

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

702

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

703

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

704

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

705

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

706

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

707

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

708

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

709

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

710

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

711

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

712

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

713

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

714

CH₃CClCHCH₃

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

bute2cl2e

715

CH₃CClCHCH₃

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

bute2cl2z

716

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

717

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

718

C₄H₉F

1-fluorobutane

butaf1

719

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

720

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

721

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

722

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

723

XeF₄

Xenon tetrafluoride

xef4

724

C₆H₄

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

c6h4e

725

C₆H₄

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

c6h4z

726

C₆H₄

Benzyne

benzyne

727

C₆H₅

phenyl

728

C₆H₆

2,4-Hexadiyne

hexadiyne

729

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

730

C₆H₆⁺

Benzene cation

c6h6+

731

C₆H₈

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

c821078

732

C₆H₈

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

hexatri135

733

C₆H₈

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

hetr234c

734

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

735

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

736

C₆H₈

3-Methylenecyclopentene

c930267

737

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

738

C₆H₈

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

c30830207

739

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

740

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

741

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

742

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

743

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

744

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

745

C₆H₁₀

1-Hexyne

hexyne1

746

C₆H₁₀

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

hexdi24ee

747

C₆H₁₀

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

hexdi24ez

748

C₆H₁₀

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

hexdi24zz

749

C₆H₁₀

2-Hexyne

c764352

750

C₆H₁₀

cyclohexene

751

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

752

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

753

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

754

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

755

C₆H₁₂

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

dmcb12t

756

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

757

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

758

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

759

C₆H₁₂

3-methylenepentane

c760214

760

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

761

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

762

C₆H₁₂

Cyclohexane

cyclohexane

763

C₆H₁₂

Cyclopentane, methyl-

c96377

764

C₆H₁₂

Ethylcyclobutane

c4806615

765

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

766

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

767

C₆H₁₄

Hexane

hexane

768

C₆H₁₄

Pentane, 2-methyl-

penta2

769

C₆H₁₄

Pentane, 3-methyl-

penta3

770

C₄N₂

2-Butynedinitrile

c4n2

771

C₂H₂N₄

sym-tetrazine

ttz

772

C₃H₃N₃

1,3,5-Triazine

triazine135

773

CH₃N₅

5-Aminotetrazole

c4418615

774

C₄H₄N₂

1,3-Diazine

diazine13

775

C₄H₄N₂

Pyrazine

pyrazine

776

C₄H₄N₂

Pyridazine

pyridazine

777

C₄H₄N₂

Succinonitrile

c110612

778

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

779

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

780

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

781

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

782

C₅H₅N

E-2,4-pentadienenitrile

bdcn

783

C₅H₅N

Pyridine

pyridine

784

B₃N₃H₆

borazine

785

C₆H₆

Fulvene

fulvene

786

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

787

C₅H₇N

(E)-2-Pentenenitrile

c26294984

788

C₅H₇N

(E)-3-Pentenenitrile

c16529661

789

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

790

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

791

C₅H₇N

Cyclobutanecarbonitrile

c4426113

792

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

793

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

794

C₅H₉N

Pentanenitrile

c110598

795

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

796

C₅H₁₁N

Cyclopentanamine

cypentam

797

C₅H₁₁N

Piperidine

piper

798

C₄H₁₂N₂

1,2-Butanediamine

c4426486

799

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

800

Li₂CO₃

Lithium Carbonate

li2co3

801

C₂O₄^--

oxalate anion

c2o4

802

N₂O₄

Dinitrogen tetroxide

n2o4

803

C₂H₃NO₃

Oxamic acid

oxamic

804

C₄H₄O₂

2(5H)-Furanone

furanone

805

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

806

C₂H₄N₂O₂

Oxalamide

oxalamide

807

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

808

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

809

C₄H₅NO

3-Methylisoxazole

isox3m

810

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

811

C₄H₅NS

4-Methylthiazole

c693958

812

C₅H₆S

Thiophene, 2-methyl-

c554143

813

C₅H₆S

Thiophene, 3-methyl-

c616444

814

C₄H₆O₂

2,3-Butanedione

c431038

815

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

816

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

817

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

818

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

819

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

820

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

821

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

822

C₄H₆OS

Vinyl sulfoxide

c1115157

823

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

824

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

825

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

826

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

827

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

828

C₄H₇NO

2-Pyrrolidinone

c616455

829

C₄H₇NO

Methacrylamide

c79390

830

C₄H₇NO

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

c1120645

831

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

832

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

833

CH₃CH(NH₂)COOH

Alanine

alanine

834

CH₃NHCH₂COOH

Sarcosine

sarcosine

835

NH₂CH₂CH₂COOH

β–alanine

betaalanine

836

NH₂COOC₂H₅

Urethane

urethane

837

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

838

C₅H₈O

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

c1487156

839

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

840

NH₂CONHC₂H₅

Urea, ethyl-

c625525

841

C₄H₈O₂

1,3-Dioxane

dioxan13

842

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

843

C₄H₈O₂

1,4-Dioxane

dioxan14

844

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

845

C₄H₈OS

s-Ethyl thioacetate

c625605

846

C₃H₈O₃

1,2,3-Propanetriol

glycerin

847

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

848

C₄H₉NO

Butanamide

c541355

849

C₄H₉NO

Propanamide, 2-methyl-

c563837

850

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

851

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

852

C₅H₁₀O

2-Pentanone

mpk

853

C₅H₁₀O

Cyclopentanol

c96413

854

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

855

C₅H₁₀O

Pentanal

pal

856

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

857

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

858

C₅H₁₀S

Cyclopentanethiol

c1679078

859

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

860

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

861

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

862

C₄H₁₀O₂

1,3-Butanediol

budiol13

863

C₄H₁₀O₂

1,4-Butanediol

budiol14

864

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

865

C₄H₁₀OS

Diethyl sulfoxide

c70291

866

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

867

C₄H₁₁NO

Diethylhydroxylamine

c3710847

868

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

869

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

870

C₅H₁₂O

1-Pentanol

pentanol1

871

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

872

C₅H₁₂O

2-Pentanol

peol2

873

C₅H₁₂O

3-Pentanol

pentan3ol

874

C₅H₁₂O

Butane, 1-methoxy-

meobu

875

C₅H₁₂O

Propane, 1-ethoxy-

proet

876

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

877

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

878

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

879

C₅H₁₂S

1-Pentanethiol

c110667

880

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

881

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

882

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

883

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

884

C₅H₁₂S

Ethyl propyl sulfide

c4110503

885

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

886

C₅H₁₂S

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

c6163640

887

CF₃CN

Acetonitrile, trifluoro-

cf3cn

888

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

889

B₂F₄

Diboron tetrafluoride

b2f4

890

C₂F₄

Tetrafluoroethylene

c2f4

891

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

892

C₂FCl₃

fluorotrichloroethene

c2fcl3

893

C₂Cl₄

Tetrachloroethylene

c2cl4

894

AsF₅

Arsenic pentafluoride

asf5

895

PCl₅

Phosphorus pentachloride

pcl5

896

SbCl₅

Antimony pentachloride

sbcl5

897

BrF₅

bromine pentafluoride

brf5

898

ClF₅

chlorinepentafluoride

clf5

899

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

900

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

901

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

902

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

903

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

904

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

905

C₄H₈Cl₂

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

c2211678

906

C₄H₈Cl₂

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

c4028562

907

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

908

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

909

C₆H₅CH₂

benzyl radical

benzyl

910

C₆H₅CH₃

toluene

911

C₇H₈

cycloheptatriene

cht

912

C₇H₈

Norbornadiene

norbor

913

C₇H₈

Quadricyclane

qucy

914

C₇H₁₂

Norbornane

nor

915

C₇H₁₆

2-methylhexane

2mhex

916

C₇H₁₆

3-methylhexane

hex3m

917

C₇H₁₆

heptane

918

C₆H₇N

2-Methylpyridine

919

C₆H₅NH₂

aniline

920

C₆H₁₃N

2-Methylpiperidine

pip2m

921

C₆H₁₃N

cyclohexanamine

cham

922

N₂O₅

Dinitrogen pentoxide

n2o5

923

C₄H₂O₃

Maleic Anhydride

malan

924

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

925

C₆H₅O

phenoxy radical

phenoxy

926

C₅H₅NO

2(1H)-Pyridinone

c72762006

927

C₅H₅NO

2(3H)-Pyridinone

c9000048

928

C₅H₅NO

2(5H)-Pyridinone

c9000037

929

C₅H₅NO

2-Pyridinol

c109104

930

C₅H₅NO

3(2H)-Pyridinone

c9000004

931

C₅H₅NO

3(4H)-Pyridinone

c9000026

932

C₅H₅NO

3(6H)-Pyridinone

c9000015

933

C₅H₅NO

3-Pyridinol

c109002

934

C₅H₅NO

4(1H)-Pryidinone

c9000060

935

C₅H₅NO

4(3H)-Pryidinone

c9000059

936

C₅H₅NO

4-Pyridinol

c626642

937

C₆H₅OH

phenol

938

C₆H₆O

2,4-Cyclohexadienone

c24599573

939

C₆H₅SH

Benzenethiol

phsh

940

C₄H₈O₂S

Sulfolane

sulfolane

941

CH(C₂H₃)₃

trivinyl methane

tvm

942

C₆H₁₀O

cyclohexanone

chexo

943

C₆H₁₂O

hexanal

c6h12o

944

CF₃COCl

trifluoroacetyl chloride

cf3cocl

945

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

946

CF₃CHCl₂

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

cf3chcl2

947

CHCl₂CClF₂

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

chcl2cclf2

948

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

949

C₆H₅F

Fluorobenzene

bzf

950

C₆H₅Cl

chlorobenzene

bzcl

951

C₆H₅Br

bromobenzene

bzbr

952

C₆H₅CCH

phenylacetylene

phac

953

C₆H₅CHCH₂

Styrene

styrene

954

C₈H₈

cyclooctatetraene

cot

955

C₆H₅CH₂CH₃

Ethylbenzene

etbz

956

CH₃C₆H₄CH₃

meta-xylene

mxylene

957

CH₃C₆H₄CH₃

paraxylene

pxylene

958

C₈H₁₈

Octane

c8h18

959

C₆H₅CN

phenyl cyanide

phcn

960

C₄O₄^--

squarate dianion

c4o4--

961

S₈

Octasulfur

962

C₆H₄O₂

parabenzoquinone

pbq

963

C₄H₄N₂O₂

Uracil

uracil

964

C₆H₅OCH₃

Anisole

anisole

965

C₆H₁₂O₂

Methyl pivalate

c598981

966

C₆H₁₂O₂

Hexanoic acid

hexa

967

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

968

CF₂ClCFCl₂

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

cf2clcfcl2

969

CF₃CCl₃

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

cf3ccl3

970

C₂F₆

hexafluoroethane

c2f6

971

IF₇

Iodine heptafluoride

if7

972

C₆H₄F₂

metadifluorobenzene

mdfb

973

C₆H₄F₂

orthodifluorobenzene

odfb

974

C₈H₇N

Indole

indole

975

C₆H₅NO₂

Nitrobenzene

c6h5no2

976

C₆H₅COOH

benzoic acid

benzo

977

C₁₀H₁₆

adamantane

978

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

979

C₃F₈

perfluoropropane

c3f8

980

Fe(CO)₅

Iron pentacarbonyl

ipc

981

Fe(C₅H₅)₂

ferrocene

fecp2

982

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

983

C₁₂H₈

Acenaphthylene

acenaph

984

C₁₂H₁₀

biphenyl

985

C₆F₆

hexafluorobenzene

c6f6

986

C₁₄H₁₀

Anthracene

anth

987

C₁₄H₁₀

Phenanthrene

phenanthrene

988

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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