CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4 /aug-cc-pVDZ

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	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH	sodium hydride	¹Σ	C_∞v
18	NaH⁺	sodium hydride cation	²Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	BeH	beryllium monohydride	²Σ	C_∞v
24	MgH	magnesium monohydride	²Σ	C_∞v
25	TiH	Titanium monohydride	⁴Φ	C_∞v
26	ZnH⁺	Zinc, protonated
27	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
28	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
29	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
30	BeH₂⁺	Beryllium dihydride cation
31	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
32	B	Boron atom	²P	K_h
33	B	Boron atom	⁴P	K_h
34	B⁺	Boron atom cation	¹S	K_h
35	Al	Aluminum atom	²P	K_h
36	Al^-	Aluminum atom anion	³P	K_h
37	Al⁺	Aluminum atom cation	¹S	K_h
38	Sc	Scandium atom	²D	K_h
39	Sc⁺	Scandium cation	³D	K_h
40	Ga	Gallium atom	²P
41	Ga^-	Gallium atom anion	³P	O_h
42	Ga⁺	Gallium atom cation	¹S
43	BH	Boron monohydride	¹Σ	C_∞v
44	BH	Boron monohydride	³Π	C_∞v
45	BH^-	boron monohydride anion	⁴Σ	C_∞v
46	ScH	Scandium monohydride	¹Σ	C_∞v
47	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
48	GaH	Gallium monohydride	¹Σ	C_∞v
49	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
50	BH₂^-	boron dihydride anion	³B₁	C_2v
51	BH₂^-	boron dihydride anion	¹A₁	C_2v
52	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
53	BH₃	boron trihydride	¹A₁^'	D_3h
54	BH₃⁺	boron trihydride cation	²B₂	C_2v
55	BH₃⁺	boron trihydride cation		C_2v
56	AlH₃	aluminum trihydride	¹A₁^'	D_3h
57	AlH₃^-	aluminum trihydride anion		C_3v
58	ScH₃	Scandium trihydride	¹A₁^'	D_3h
59	ScH₃	Scandium trihydride	¹A₁	C_3v
60	GaH₃	Gallium trihydride	¹A₁^'	D_3h
61	BH₄	borohydride	²B₂	C_2v
62	BH₄^-	borohydride anion	¹A₁	T_d
63	C	Carbon atom	³P₀	K_h
64	C	Carbon atom	³P₁	K_h
65	C^-	Carbon atom anion	²D	K_h
66	C⁺	Carbon atom cation	²P	K_h
67	Si	Silicon atom	³P	K_h
68	Si	Silicon atom	¹S	K_h
69	Si^-	Silicon atom anion	⁴S	K_h
70	Si⁺	Silicon atom cation	²P	K_h
71	Ge^-	Germanium anion	⁴S	K_h
72	Ge⁺	Germanium cation	²P	K_h
73	SiH	Silylidyne	²Π	C_∞v
74	SiH^-	silicon monohydride anion	³Σ	C_∞v
75	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
76	GeH	germylidene	²Π	C_∞v
77	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
78	CH₂	Methylene	³B₁	C_2v
79	CH₂	Methylene	³Σ_G	D_∞h
80	CH₂	Methylene	¹A₁	C_2v
81	CH₂^-	methylene anion	²B₁	C_2v
82	CH₂⁺	methylene cation	²A₁	C_2v
83	CH₂⁺	methylene cation	²Π	D_∞h
84	SiH₂	silicon dihydride	³B₁	C_2v
85	GeH₂	germylene	¹A₁	C_2v
86	GeH₂^-	germylene anion	²B₁	C_2v
87	CH₃	Methyl radical	²A₁	D_3h
88	CH₃^-	methyl anion	¹A₁	C_3v
89	CH₃⁺	methyl cation	¹A₁^'	D_3h
90	SiH₃	Silyl radical	²A₁	C_3v
91	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
92	GeH₃⁺	germyl cation	¹A₁^'	D_3h
93	CD₄	methane-d4	¹A₁	T_d
94	CH₂D₂	methane-d2	¹A₁	C_2v
95	CH₃D	methane-d	¹A₁	C_3v
96	CH₄	Methane	¹A₁	T_d
97	CH₄^-	Methane anion	²A₁	T_d
98	CH₄^-	Methane anion	²A₁	C_3v
99	CHD₃	methane-d3	¹A₁	C_3v
100	SiH₂D₂	silane-d2
101	SiH₄	Silane	¹A₁	T_d
102	GeH₄	Germane	¹A₁	T_d
103	SiH₅⁺	Silane, protonated
104	N	Nitrogen atom	⁴S	K_h
105	N⁺	Nitrogen atom cation	³P	K_h
106	P	Phosphorus atom	⁴S	K_h
107	V	Vanadium atom	⁴F	K_h
108	V⁺	Vanadium atom cation	⁵D	K_h
109	As	Arsenic atomic	⁴S	K_h
110	As^-	Arsenic anion	³P	K_h
111	As⁺	Arsenic cation	³P	K_h
112	PH	phosphorus monohydride	³Σ^-	C_∞v
113	AsH	Arsenic monohydride	¹Σ	C_∞v
114	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
115	NH₂	Amino radical	²B₁	C_2v
116	NH₂⁺	Amino cation	³B₁	C_2v
117	NH₂⁺	Amino cation	¹A₁	C_2v
118	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
119	NH₃	Ammonia	¹A₁	C_3v
120	NH₃^-	Ammonia anion	²A₁	C_3v
121	NH₃⁺	ammonia cation	²A₂^"	D_3h
122	PH₃	Phosphine	¹A₁	C_3v
123	PH₃⁺	Phosphine cation	²A₁	C_3v
124	AsH₃	Arsine	¹A₁	C_3v
125	NH₄	Ammonium radical
126	NH₄⁺	ammonium cation	¹A₁	T_d
127	PH₄	Phosphoranyl radical
128	PH₄⁺	phosphonium cation
129	O	Oxygen atom	³S	K_h
130	O⁺	Oxygen atom cation	⁴S	K_h
131	S	Sulfur atom	³P	K_h
132	S	Sulfur atom
133	S^-	Sulfur atom anion	²P	K_h
134	S⁺	Sulfur atom cation	⁴S	K_h
135	Se	Selenium atom	³P	K_h
136	Se^-	Selenium atom anion	²P	K_h
137	Se⁺	Selenium atom cation	⁴S	K_h
138	OH	Hydroxyl radical	²Π	C_∞v
139	OH^-	hydroxide anion	¹Σ	C_∞v
140	OH⁺	hydoxyl cation	³Σ	C_∞v
141	HS	Mercapto radical	²Π	C_∞v
142	HS^-	mercapto anion	¹Σ	C_∞v
143	HS⁺	sulfur monohydride cation	³Σ	C_∞v
144	CrH	Chromium hydride	⁶Σ	C_∞v
145	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
146	HSe	Selenium monohydride	²Π	C_∞v
147	HSe^-	selenium monohydride anion	¹Σ	C_∞v
148	HSe⁺	selenium monohydride cation	³Σ	C_∞v
149	H₂O	Water	¹A₁	C_2v
150	H₂O^-	water anion	²A₁	C_2v
151	H₂O^-	water anion	²A^'	C_s
152	H₂O⁺	water cation	²B₁	C_2v
153	HDO	Water-d1	¹A₁	C_2v
154	H₂S	Hydrogen sulfide	¹A₁	C_2v
155	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
156	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
157	H₂Se	Hydrogen selenide	¹A₁	C_2v
158	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
159	H₃O⁺	hydronium cation	¹A₁	C_3v
160	H₃S⁺	Sulfonium cation	¹A₁	C_3v
161	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
162	F	Fluorine atom	²P	K_h
163	F^-	Fluorine atom anion	¹S	K_h
164	F⁺	Fluorine atom cation	³S	K_h
165	F⁺	Fluorine atom cation	¹D	K_h
166	Cl	Chlorine atom	²P	K_h
167	Cl^-	Chlorine atom anion	¹S	K_h
168	Cl⁺	Chlorine atom cation	³P	K_h
169	Cl⁺	Chlorine atom cation	¹D	K_h
170	Br	Bromine atom	²P	K_h
171	Br^-	Bromine atom anion	¹S	K_h
172	Br⁺	Bromine atom cation	³P	K_h
173	HF	Hydrogen fluoride	¹Σ	C_∞v
174	HCl	Hydrogen chloride	¹Σ	C_∞v
175	HCl⁺	hydrogen chloride cation	²Π	C_∞v
176	HBr	hydrogen bromide	¹Σ	C_∞v
177	HBr^-	hydrogen bromide anion	²Σ	C_∞v
178	HBr⁺	hydrogen bromide cation	²Π	C_∞v
179	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
180	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
181	Ne	Neon atom	¹S	K_h
182	Ne	Neon atom
183	Ne⁺	Neon atom cation	²P	K_h
184	Ar	Argon atom	¹S	K_h
185	Kr	Krypton atom	¹S	K_h
186	Kr⁺	Krypton cation	²P	K_h
187	HeLi⁺	Helium Lithium cation
188	NeH	neon hydrogen	²Σ	C_∞v
189	ArH⁺	Argon hydride cation	¹Σ	C_∞v
190	KrH⁺	Protonated Krypton	¹Σ	C_∞v
191	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
192	Li₂	Lithium diatomic	¹Σ_g	D_∞v
193	Na₂	Sodium diatomic	¹Σ_g	D_∞h
194	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
195	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
196	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
197	Be₂	Beryllium diatomic	³Π_g	D_∞h
198	BeMg	Beryllium Magnesium	¹Σ	C_∞v
199	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
200	LiB	Lithium boride	³Π	C_∞v
201	LiAl	Lithium Aluminum
202	NaAl	Sodium aluminum	¹Σ	C_∞v
203	BeB	Beryllium monoboride	²Π	C_∞v
204	B₂	Boron diatomic	³Σ_g	D_∞h
205	B₂	Boron diatomic	¹Σ_g	D_∞h
206	B₂	Boron diatomic	⁵Σ_u	D_∞h
207	B₂⁺	Boron diatomic cation	²Π	D_∞h
208	BAl	Boron Aluminum	³Σ	C_∞v
209	BGa	Boron Gallium	³Σ	C_∞v
210	AlGa	Aluminum Gallium	³Σ	C_∞v
211	AlGa	Aluminum Gallium	¹Σ	C_∞v
212	Ga₂	Gallium diatomic	³P_iu
213	HBBH	Diborane(2)	³Σ_G	D_∞h
214	LiBH₄	Lithium borohydride	¹A₁	C_3v
215	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
216	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
217	B₂H₆	Diborane	¹A_g	D_2h
218	B₂H₆⁺	Diborane cation
219	Ga₂H₆	digallane	¹A_G	D_2h
220	LiC	Lithium Carbide	⁴Σ	C_∞v
221	BeC	Beryllium Carbide	³Σ^-	C_∞v
222	BeC	Beryllium Carbide
223	BC	boron monocarbide	⁴Σ^-	C_∞v
224	AlC	Aluminum carbide	⁴Σ	C_∞v
225	BSi	Boron silicide	⁴Σ	C_∞v
226	BSi	Boron silicide	²Σ	C_∞v
227	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
228	C₂	Carbon diatomic	³Σ_g^-
229	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
230	SiC	silicon monocarbide	³Σ	C_∞v
231	SiC	silicon monocarbide	¹Σ	C_∞v
232	Si₂	Silicon diatomic	³Σ_g	D_∞h
233	SiGe	Silicon Germanium
234	C₂H	Ethynyl radical	²Σ	C_∞v
235	C₂H^-	Ethynyl anion	¹Σ	C_∞v
236	C₂H₂	Acetylene	¹Σ_g	D_∞h
237	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
238	C₂H₂⁺	acetylene cation
239	CCH₂	vinylidene	³B₂	C_2v
240	H₂CC^-	vinylidene anion
241	HCCH^-	acetylene anion
242	HCCH^-	acetylene anion
243	CH₃Li	methyl lithium	¹A₁	C_3v
244	CH₂BH	methyleneborane	¹A₁	C_2v
245	C₂H₃	vinyl	²A^'	C_s
246	C₂H₃^-	vinyl anion	¹A^'	C_s
247	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
248	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
249	C₂H₄	Ethylene	¹A_g	D_2h
250	C₂H₄^-	Ethylene anion	²A_g	C_2h
251	C₂H₄⁺	Ethylene cation	²B₃	D₂
252	Si₂H₄	Disilene
253	CH₃BH₂	methylborane	¹A^'	C_s
254	C₂H₅	Ethyl radical	²A^'	C_s
255	C₂H₅^-	Ethyl anion	¹A^'	C_s
256	C₂H₆	Ethane	¹A_1g	D_3d
257	C₂H₆	Ethane	¹A₁^'	D_3h
258	Si₂H₆	disilane	¹E_u	D_3d
259	LiP	Lithium monophosphide
260	LiP	Lithium monophosphide
261	BeN	Beryllium mononitride	⁴Σ	C_∞v
262	BeN	Beryllium mononitride	²Π	C_∞v
263	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
264	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
265	MgN	Magnesium Nitride
266	MgN	Magnesium Nitride
267	BP	Boron monophosphide	³Π	C_∞v
268	BP	Boron monophosphide	¹Σ	C_∞v
269	AlP	Aluminum monophosphide	³Σ	C_∞v
270	AlP	Aluminum monophosphide	³Π	C_∞v
271	AlP	Aluminum monophosphide	¹Σ	C_∞v
272	GaN	Gallium mononitride	³Π	C_∞v
273	GaN	Gallium mononitride	¹Σ	C_∞v
274	GaP	Gallium monophosphide	³Σ	C_∞v
275	GaP	Gallium monophosphide	¹Σ	C_∞v
276	GaAs	Gallium arsenide	³Π
277	GaAs	Gallium arsenide	¹Σ
278	BN	boron nitride	³Π	C_∞v
279	BN	boron nitride	¹Σ	C_∞v
280	CN	Cyano radical	²Σ	C_∞v
281	CN^-	cyanide anion	¹Σ	C_∞v
282	SiP	Silicon monophosphide	²Π	C_∞v
283	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
284	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
285	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
286	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
287	AsN	Arsenic mononitride	¹Σ	C_∞v
288	AsP	Arsenic monophosphide	¹Σ	C_∞v
289	HCN	Hydrogen cyanide	¹Σ	C_∞v
290	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
291	HNC⁺	hydrogen isocyanide cation
292	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
293	LiNH₂	lithium amide
294	HBNH	Boranimine	¹Σ	C_∞v
295	CNH₂	Aminomethylidyne radical	²B₂	C_2v
296	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
297	HCNH	methyleneazane	²A^'	CS cis
298	HCNH	methyleneazane	²A^'	CS trans
299	N₂H₂	(E)-diazene	¹A_g	C_2h
300	N₂H₂	(Z)-Diazene	¹A₁	C_2v
301	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
302	CH₂NH	Methanimine	¹A^'	C_s
303	CH₂NH⁺	Methanimine cation
304	CHNH₂	aminomethylene
305	CHNH₂⁺	Aminocarbene cation
306	CH₂PH	Phosphaethene	¹A^'	C_s
307	BH₂NH₂	Boranamine
308	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
309	N₂H₄	Hydrazine	¹A	C₂
310	N₂H₄⁺	hydrazine cation	²A_G	C_2h
311	CH₃NH₂	methyl amine	¹A^'	C_s
312	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
313	SiH₃NH₂	Silane, amino
314	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
315	BH₃PH₃	borane phosphine
316	BH₃NH₃	borane ammonia	¹A₁	C_3v
317	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
318	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
319	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
320	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
321	N₂H₇⁺	ammonia ammonium dimer
322	LiO	lithium oxide	²Σ	C_∞v
323	LiS	Lithium monosulfide	²Π	C_∞v
324	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
325	NaO	sodium monoxide	²Σ	C_∞v
326	NaS	Sodium sulfide	²Π	C_∞v
327	BeO	beryllium oxide	¹Σ	C_∞v
328	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
329	BO	boron monoxide	²Σ	C_∞v
330	ScO	Scandium monoxide	²Σ	C_∞v
331	GaO	Gallium monoxide	²Σ	C_∞v
332	CO	Carbon monoxide	¹Σ	C_∞v
333	CO^-	carbon monoxide anion	²Π	C_∞v
334	CO⁺	carbon monoxide cation	²Σ	C_∞v
335	TiO	Titanium monoxide	³Δ	C_∞v
336	GeO	Germanium monoxide	¹Σ	C_∞v
337	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
338	GeS	Germanium monosulfide	¹Σ	C_∞v
339	SiSe	Silicon Monoselenide
340	SiSe⁺	Silicon Monoselenide cation
341	NO	Nitric oxide	²Π	C_∞v
342	NO^-	nitric oxide anion	³Σ	C_∞v
343	NO⁺	nitric oxide cation	¹Σ	C_∞v
344	NS	Mononitrogen monosulfide	²Π	C_∞v
345	NS^-	nitrogen sulfide anion	³Σ	C_∞v
346	PO	Phosphorus monoxide	²Π	C_∞v
347	PS	phosphorus sulfide	²Σ	C_∞v
348	VO	Vanadium monoxide	⁴Σ^-
349	NSe	Nitrogen monoselenide	²Π	C_∞v
350	AsS	Arsenic monosulfide	²Π	C_∞v
351	PSe	Phosphorus monoselenide	²Π	C_∞v
352	AsSe	Arsenic monoselenide	²Π	C_∞v
353	O₂	Oxygen diatomic	³Σ_g	D_∞h
354	O₂	Oxygen diatomic	¹Δ_g	D_∞h
355	O₂^-	oxygen diatomic anion	²Π	D_∞h
356	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
357	SO	Sulfur monoxide	³Σ	C_∞v
358	SO⁺	sulfur monoxide cation	²Π	C_∞v
359	S₂	Sulfur diatomic	³Σ_g	D_∞h
360	SeO	Selenium monoxide	³Σ	C_∞v
361	LiOH	lithium hydroxide	¹Σ	C_∞v
362	BeOH	beryllium monohydroxide	²A^'	C_s
363	BeOH	beryllium monohydroxide	²Σ	C_∞v
364	HBO	Boron hydride oxide	¹Σ	C_∞v
365	COH	Hydroxymethylidyne
366	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
367	HCO^-	formyl anion	¹A^'	C_s
368	NOH	Hydroxyimidogen	³A^"	C_s
369	NOH⁺	O-protonated nitric oxide	²A^'	C_s
370	HO₂	Hydroperoxy radical	²A^"	C_s
371	HO₂⁺	Hydroperoxy cation	³A^"	C_s
372	HSO⁺	Sulfur Monoxide, S-protonated
373	SOH	Sulfur Hydroxide
374	SOH⁺	Sulfur Monoxide, protonated
375	HS₂	Thiosulfeno radical	²A^"	C_s
376	H₂CO	Formaldehyde	¹A₁	C_2v
377	H₂CO^-	formaldehyde anion	²A^'	C_s
378	H₂CO^-	formaldehyde anion
379	H₂CO⁺	formaldehyde cation	²B₂	C_2v
380	HOCH	hydroxycarbene	¹A^'	CS trans
381	HOCH	hydroxycarbene	¹A^'	CS cis
382	H₂CS	Thioformaldehyde	¹A₁	C_2v
383	H₂CS^-	thioformaldehyde anion
384	H₂CS^-	thioformaldehyde anion
385	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
386	H₂NO	nitroxide	²B₁	C_2v
387	H₂NO	nitroxide	²A^'	C_s
388	H₂O₂	Hydrogen peroxide	¹A	C₂
389	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
390	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
391	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
392	H₂OO	water oxide
393	HOSH	hydrogen thioperoxide
394	H₂S₂	Disulfane	¹A	C₂
395	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
396	CH₂OH	Hydroxymethyl radical	²A	C₁
397	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
398	CH₃O^-	methoxy anion	¹A₁	C_3v
399	CH₃O⁺	Methoxy cation	³A₁	C_3v
400	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
401	NH₂OH	hydroxylamine	¹A^'	C_s
402	NH₂OH⁺	Hydroxylamine cation
403	NH₃O	Ammonia Oxide	¹A₁	C_3v
404	H₂POH	Phosphinous acid	¹A₁^'	CS trans
405	H₂POH	Phosphinous acid	¹A₁^'	CS cis
406	H₃PO	Phosphine oxide	¹A₁	C_3v
407	NH₂SH	Thiohydroxylamine
408	NH₂SH	Thiohydroxylamine
409	NH₃S	sulfidoazane
410	CH₃OH	Methyl alcohol	¹A^'	C_s
411	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
412	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
413	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
414	CH₃OH⁺	Methyl alcohol cation	²A	C₁
415	CH₃SH	Methanethiol	¹A^'	C_s
416	CH₃SH⁺	Methanethiol cation	²A^"	C_s
417	SiH₃OH	silanol
418	NH₂OH₂⁺	protonated hydroxylamine
419	NH₃OH⁺	N-protonated hydroxylamine
420	H₂OH₂O	water dimer	¹A^'	C_s
421	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
422	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
423	LiF	lithium fluoride	¹Σ	C_∞v
424	LiCl	lithium chloride	¹Σ	C_∞v
425	NaF	sodium fluoride	¹Σ	C_∞v
426	NaF⁺	sodium fluoride cation	²Σ	C_∞v
427	NaCl	Sodium Chloride	¹Σ	C_∞v
428	LiBr	Lithium Bromide	¹Σ	C_∞v
429	LiF⁺	lithium fluoride cation	²Π	C_∞v
430	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
431	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
432	TiCl	Titanium Monochloride	⁴Σ	C_∞v
433	ZnF	Zinc monofluoride	²Σ	C_∞v
434	BF	Boron monofluoride	¹Σ	C_∞v
435	AlCl	Aluminum monochloride	¹Σ	C_∞v
436	ScF	Scandium monofluoride	¹Σ	C_∞v
437	BBr	Boron monobromide	¹Σ	C_∞v
438	GaF	Gallium monofluoride	¹Σ	C_∞v
439	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
440	AlBr	Aluminum monobromide
441	GaCl	Gallium monochloride	¹Σ_G	C_∞v
442	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
443	CF	Fluoromethylidyne	²Π	C_∞v
444	SiF	silicon monofluoride	²Π	C_∞v
445	SiF^-	silicon monofluoride anion	³Σ	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	CBr	Carbon monobromide	²Π	C_∞v
448	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
449	GeCl⁺	Germanium monochloride cation
450	SiBr	Silicon monobromide	²Π	C_∞v
451	SiBr⁺	Silicon monobromide cation
452	NCl	nitrogen monochloride	³Σ	C_∞v
453	AsF	Arsenic monofluoride	³Σ	C_∞v
454	AsF	Arsenic monofluoride	¹Δ	C_∞v
455	NBr	nitrogen monobromide	³Σ^-	C_∞v
456	AsCl	Arsenic monochloride	³Σ	C_∞v
457	PBr	Phosphorus monobromide
458	FO	Oxygen monofluoride	²Π	C_∞v
459	SF	Monosulfur monofluoride	²Π	C_∞v
460	SCl	sulfur monochloride	²Π	C_∞v
461	BrO	Bromine monoxide	²Π	C_∞v
462	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
463	SeF	Selenium monofluoride	²Π	C_∞v
464	SeCl	Selenium monochloride	²Π	C_∞v
465	BrCl	Bromine monochloride	¹Σ	C_∞v
466	F₂	Fluorine diatomic	¹Σ_g	D_∞h
467	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
468	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
469	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
470	ClF⁺	clorine monofluoride cation	²Π	C_∞v
471	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
472	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
473	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
474	BrF	Bromine monofluoride	¹Σ	C_∞v
475	Br₂	Bromine diatomic	¹Σ_g	D_∞h
476	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
477	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
478	HCF	Fluoromethylene	¹A^'	C_s
479	HCF	Fluoromethylene	³A^"	C_s
480	HCCl	Chloromethylene	¹A^'	C_s
481	HCCl	Chloromethylene	³A^"	C_s
482	HOCl	hypochlorous acid	¹A^'	C_s
483	HOCl⁺	hypochlorous acid cation
484	HOBr	Hypobromous acid	¹A^'	C_s
485	HOBr⁺	Hypobromous acid cation	²A^"	C_s
486	F₂H⁺	Fluorine, protonated	¹A^'	C_s
487	ClFH⁺	Chlorine fluoride, F-protonated
488	FClH⁺	Chlorine fluoride, Cl-protonated
489	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
490	CH₂Br	bromomethyl radical
491	CH₂F	fluoromethyl radical	²A	C_s
492	CH₂F⁺	fluoromethyl cation
493	CH₂Cl⁺	chloromethyl cation
494	CH₂Cl	chloromethyl radical	²A^'	C_s
495	CH₂Cl	chloromethyl radical	²B₁	C_2v
496	NH₂Cl	chloramine	¹A^'	C_s
497	CH₃F⁺	methyl fluoride cation
498	CD₃F	methylfluoride-d3	¹A₁	C_3v
499	CH₃F	Methyl fluoride	¹A₁	C_3v
500	CD₃Cl	methyl chloride d3	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

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

Sodium 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

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

CHD₃

methane-d3

¹A₁

C_3v

100

SiH₂D₂

silane-d2

101

SiH₄

Silane

¹A₁

T_d

102

GeH₄

Germane

¹A₁

T_d

103

SiH₅⁺

Silane, protonated

104

Nitrogen atom

⁴S

K_h

105

N⁺

Nitrogen atom cation

³P

K_h

106

Phosphorus atom

⁴S

K_h

107

Vanadium atom

⁴F

K_h

108

V⁺

Vanadium atom cation

⁵D

K_h

109

Arsenic atomic

⁴S

K_h

110

As^-

Arsenic anion

³P

K_h

111

As⁺

Arsenic cation

³P

K_h

112

phosphorus monohydride

³Σ^-

C_∞v

113

AsH

Arsenic monohydride

¹Σ

C_∞v

114

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

115

NH₂

Amino radical

²B₁

C_2v

116

NH₂⁺

Amino cation

³B₁

C_2v

117

NH₂⁺

Amino cation

¹A₁

C_2v

118

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

119

NH₃

Ammonia

¹A₁

C_3v

120

NH₃^-

Ammonia anion

²A₁

C_3v

121

NH₃⁺

ammonia cation

²A₂^"

D_3h

122

PH₃

Phosphine

¹A₁

C_3v

123

PH₃⁺

Phosphine cation

²A₁

C_3v

124

AsH₃

Arsine

¹A₁

C_3v

125

NH₄

Ammonium radical

126

NH₄⁺

ammonium cation

¹A₁

T_d

127

PH₄

Phosphoranyl radical

128

PH₄⁺

phosphonium cation

129

Oxygen atom

³S

K_h

130

O⁺

Oxygen atom cation

⁴S

K_h

131

Sulfur atom

³P

K_h

132

Sulfur atom

133

S^-

Sulfur atom anion

²P

K_h

134

S⁺

Sulfur atom cation

⁴S

K_h

135

Selenium atom

³P

K_h

136

Se^-

Selenium atom anion

²P

K_h

137

Se⁺

Selenium atom cation

⁴S

K_h

138

Hydroxyl radical

²Π

C_∞v

139

OH^-

hydroxide anion

¹Σ

C_∞v

140

OH⁺

hydoxyl cation

³Σ

C_∞v

141

Mercapto radical

²Π

C_∞v

142

HS^-

mercapto anion

¹Σ

C_∞v

143

HS⁺

sulfur monohydride cation

³Σ

C_∞v

144

CrH

Chromium hydride

⁶Σ

C_∞v

145

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

146

HSe

Selenium monohydride

²Π

C_∞v

147

HSe^-

selenium monohydride anion

¹Σ

C_∞v

148

HSe⁺

selenium monohydride cation

³Σ

C_∞v

149

H₂O

Water

¹A₁

C_2v

150

H₂O^-

water anion

²A₁

C_2v

151

H₂O^-

water anion

²A^'

C_s

152

H₂O⁺

water cation

²B₁

C_2v

153

HDO

Water-d1

¹A₁

C_2v

154

H₂S

Hydrogen sulfide

¹A₁

C_2v

155

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

156

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

157

H₂Se

Hydrogen selenide

¹A₁

C_2v

158

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

159

H₃O⁺

hydronium cation

¹A₁

C_3v

160

H₃S⁺

Sulfonium cation

¹A₁

C_3v

161

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

162

Fluorine atom

²P

K_h

163

F^-

Fluorine atom anion

¹S

K_h

164

F⁺

Fluorine atom cation

³S

K_h

165

F⁺

Fluorine atom cation

¹D

K_h

166

Chlorine atom

²P

K_h

167

Cl^-

Chlorine atom anion

¹S

K_h

168

Cl⁺

Chlorine atom cation

³P

K_h

169

Cl⁺

Chlorine atom cation

¹D

K_h

170

Bromine atom

²P

K_h

171

Br^-

Bromine atom anion

¹S

K_h

172

Br⁺

Bromine atom cation

³P

K_h

173

Hydrogen fluoride

¹Σ

C_∞v

174

HCl

Hydrogen chloride

¹Σ

C_∞v

175

HCl⁺

hydrogen chloride cation

²Π

C_∞v

176

HBr

hydrogen bromide

¹Σ

C_∞v

177

HBr^-

hydrogen bromide anion

²Σ

C_∞v

178

HBr⁺

hydrogen bromide cation

²Π

C_∞v

179

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

180

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

181

Neon atom

¹S

K_h

182

Neon atom

183

Ne⁺

Neon atom cation

²P

K_h

184

Argon atom

¹S

K_h

185

Krypton atom

¹S

K_h

186

Kr⁺

Krypton cation

²P

K_h

187

HeLi⁺

Helium Lithium cation

188

NeH

neon hydrogen

²Σ

C_∞v

189

ArH⁺

Argon hydride cation

¹Σ

C_∞v

190

KrH⁺

Protonated Krypton

¹Σ

C_∞v

191

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

192

Li₂

Lithium diatomic

¹Σ_g

D_∞v

193

Na₂

Sodium diatomic

¹Σ_g

D_∞h

194

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

195

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

196

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

197

Be₂

Beryllium diatomic

³Π_g

D_∞h

198

BeMg

Beryllium Magnesium

¹Σ

C_∞v

199

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

200

LiB

Lithium boride

³Π

C_∞v

201

LiAl

Lithium Aluminum

202

NaAl

Sodium aluminum

¹Σ

C_∞v

203

BeB

Beryllium monoboride

²Π

C_∞v

204

B₂

Boron diatomic

³Σ_g

D_∞h

205

B₂

Boron diatomic

¹Σ_g

D_∞h

206

B₂

Boron diatomic

⁵Σ_u

D_∞h

207

B₂⁺

Boron diatomic cation

²Π

D_∞h

208

BAl

Boron Aluminum

³Σ

C_∞v

209

BGa

Boron Gallium

³Σ

C_∞v

210

AlGa

Aluminum Gallium

³Σ

C_∞v

211

AlGa

Aluminum Gallium

¹Σ

C_∞v

212

Ga₂

Gallium diatomic

³P_iu

213

HBBH

Diborane(2)

³Σ_G

D_∞h

214

LiBH₄

Lithium borohydride

¹A₁

C_3v

215

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

216

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

217

B₂H₆

Diborane

¹A_g

D_2h

218

B₂H₆⁺

Diborane cation

219

Ga₂H₆

digallane

¹A_G

D_2h

220

LiC

Lithium Carbide

⁴Σ

C_∞v

221

BeC

Beryllium Carbide

³Σ^-

C_∞v

222

BeC

Beryllium Carbide

223

boron monocarbide

⁴Σ^-

C_∞v

224

AlC

Aluminum carbide

⁴Σ

C_∞v

225

BSi

Boron silicide

⁴Σ

C_∞v

226

BSi

Boron silicide

²Σ

C_∞v

227

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

228

C₂

Carbon diatomic

³Σ_g^-

229

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

230

SiC

silicon monocarbide

³Σ

C_∞v

231

SiC

silicon monocarbide

¹Σ

C_∞v

232

Si₂

Silicon diatomic

³Σ_g

D_∞h

233

SiGe

Silicon Germanium

234

C₂H

Ethynyl radical

²Σ

C_∞v

235

C₂H^-

Ethynyl anion

¹Σ

C_∞v

236

C₂H₂

Acetylene

¹Σ_g

D_∞h

237

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

238

C₂H₂⁺

acetylene cation

239

CCH₂

vinylidene

³B₂

C_2v

240

H₂CC^-

vinylidene anion

241

HCCH^-

acetylene anion

242

HCCH^-

acetylene anion

243

CH₃Li

methyl lithium

¹A₁

C_3v

244

CH₂BH

methyleneborane

¹A₁

C_2v

245

C₂H₃

vinyl

²A^'

C_s

246

C₂H₃^-

vinyl anion

¹A^'

C_s

247

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

248

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

249

C₂H₄

Ethylene

¹A_g

D_2h

250

C₂H₄^-

Ethylene anion

²A_g

C_2h

251

C₂H₄⁺

Ethylene cation

²B₃

D₂

252

Si₂H₄

Disilene

253

CH₃BH₂

methylborane

¹A^'

C_s

254

C₂H₅

Ethyl radical

²A^'

C_s

255

C₂H₅^-

Ethyl anion

¹A^'

C_s

256

C₂H₆

Ethane

¹A_1g

D_3d

257

C₂H₆

Ethane

¹A₁^'

D_3h

258

Si₂H₆

disilane

¹E_u

D_3d

259

LiP

Lithium monophosphide

260

LiP

Lithium monophosphide

261

BeN

Beryllium mononitride

⁴Σ

C_∞v

262

BeN

Beryllium mononitride

²Π

C_∞v

263

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

264

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

265

MgN

Magnesium Nitride

266

MgN

Magnesium Nitride

267

Boron monophosphide

³Π

C_∞v

268

Boron monophosphide

¹Σ

C_∞v

269

AlP

Aluminum monophosphide

³Σ

C_∞v

270

AlP

Aluminum monophosphide

³Π

C_∞v

271

AlP

Aluminum monophosphide

¹Σ

C_∞v

272

GaN

Gallium mononitride

³Π

C_∞v

273

GaN

Gallium mononitride

¹Σ

C_∞v

274

GaP

Gallium monophosphide

³Σ

C_∞v

275

GaP

Gallium monophosphide

¹Σ

C_∞v

276

GaAs

Gallium arsenide

³Π

277

GaAs

Gallium arsenide

¹Σ

278

boron nitride

³Π

C_∞v

279

boron nitride

¹Σ

C_∞v

280

Cyano radical

²Σ

C_∞v

281

CN^-

cyanide anion

¹Σ

C_∞v

282

SiP

Silicon monophosphide

²Π

C_∞v

283

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

284

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

285

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

286

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

287

AsN

Arsenic mononitride

¹Σ

C_∞v

288

AsP

Arsenic monophosphide

¹Σ

C_∞v

289

HCN

Hydrogen cyanide

¹Σ

C_∞v

290

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

291

HNC⁺

hydrogen isocyanide cation

292

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

293

LiNH₂

lithium amide

294

HBNH

Boranimine

¹Σ

C_∞v

295

CNH₂

Aminomethylidyne radical

²B₂

C_2v

296

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

297

HCNH

methyleneazane

²A^'

CS cis

298

HCNH

methyleneazane

²A^'

CS trans

299

N₂H₂

(E)-diazene

¹A_g

C_2h

300

N₂H₂

(Z)-Diazene

¹A₁

C_2v

301

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

302

CH₂NH

Methanimine

¹A^'

C_s

303

CH₂NH⁺

Methanimine cation

304

CHNH₂

aminomethylene

305

CHNH₂⁺

Aminocarbene cation

306

CH₂PH

Phosphaethene

¹A^'

C_s

307

BH₂NH₂

Boranamine

308

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

309

N₂H₄

Hydrazine

¹A

C₂

310

N₂H₄⁺

hydrazine cation

²A_G

C_2h

311

CH₃NH₂

methyl amine

¹A^'

C_s

312

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

313

SiH₃NH₂

Silane, amino

314

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

315

BH₃PH₃

borane phosphine

316

BH₃NH₃

borane ammonia

¹A₁

C_3v

317

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

318

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

319

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

320

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

321

N₂H₇⁺

ammonia ammonium dimer

322

LiO

lithium oxide

²Σ

C_∞v

323

LiS

Lithium monosulfide

²Π

C_∞v

324

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

325

NaO

sodium monoxide

²Σ

C_∞v

326

NaS

Sodium sulfide

²Π

C_∞v

327

BeO

beryllium oxide

¹Σ

C_∞v

328

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

329

boron monoxide

²Σ

C_∞v

330

ScO

Scandium monoxide

²Σ

C_∞v

331

GaO

Gallium monoxide

²Σ

C_∞v

332

Carbon monoxide

¹Σ

C_∞v

333

CO^-

carbon monoxide anion

²Π

C_∞v

334

CO⁺

carbon monoxide cation

²Σ

C_∞v

335

TiO

Titanium monoxide

³Δ

C_∞v

336

GeO

Germanium monoxide

¹Σ

C_∞v

337

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

338

GeS

Germanium monosulfide

¹Σ

C_∞v

339

SiSe

Silicon Monoselenide

340

SiSe⁺

Silicon Monoselenide cation

341

Nitric oxide

²Π

C_∞v

342

NO^-

nitric oxide anion

³Σ

C_∞v

343

NO⁺

nitric oxide cation

¹Σ

C_∞v

344

Mononitrogen monosulfide

²Π

C_∞v

345

NS^-

nitrogen sulfide anion

³Σ

C_∞v

346

Phosphorus monoxide

²Π

C_∞v

347

phosphorus sulfide

²Σ

C_∞v

348

Vanadium monoxide

⁴Σ^-

349

NSe

Nitrogen monoselenide

²Π

C_∞v

350

AsS

Arsenic monosulfide

²Π

C_∞v

351

PSe

Phosphorus monoselenide

²Π

C_∞v

352

AsSe

Arsenic monoselenide

²Π

C_∞v

353

O₂

Oxygen diatomic

³Σ_g

D_∞h

354

O₂

Oxygen diatomic

¹Δ_g

D_∞h

355

O₂^-

oxygen diatomic anion

²Π

D_∞h

356

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

357

Sulfur monoxide

³Σ

C_∞v

358

SO⁺

sulfur monoxide cation

²Π

C_∞v

359

S₂

Sulfur diatomic

³Σ_g

D_∞h

360

SeO

Selenium monoxide

³Σ

C_∞v

361

LiOH

lithium hydroxide

¹Σ

C_∞v

362

BeOH

beryllium monohydroxide

²A^'

C_s

363

BeOH

beryllium monohydroxide

²Σ

C_∞v

364

HBO

Boron hydride oxide

¹Σ

C_∞v

365

COH

Hydroxymethylidyne

366

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

367

HCO^-

formyl anion

¹A^'

C_s

368

NOH

Hydroxyimidogen

³A^"

C_s

369

NOH⁺

O-protonated nitric oxide

²A^'

C_s

370

HO₂

Hydroperoxy radical

²A^"

C_s

371

HO₂⁺

Hydroperoxy cation

³A^"

C_s

372

HSO⁺

Sulfur Monoxide, S-protonated

373

SOH

Sulfur Hydroxide

374

SOH⁺

Sulfur Monoxide, protonated

375

HS₂

Thiosulfeno radical

²A^"

C_s

376

H₂CO

Formaldehyde

¹A₁

C_2v

377

H₂CO^-

formaldehyde anion

²A^'

C_s

378

H₂CO^-

formaldehyde anion

379

H₂CO⁺

formaldehyde cation

²B₂

C_2v

380

HOCH

hydroxycarbene

¹A^'

CS trans

381

HOCH

hydroxycarbene

¹A^'

CS cis

382

H₂CS

Thioformaldehyde

¹A₁

C_2v

383

H₂CS^-

thioformaldehyde anion

384

H₂CS^-

thioformaldehyde anion

385

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

386

H₂NO

nitroxide

²B₁

C_2v

387

H₂NO

nitroxide

²A^'

C_s

388

H₂O₂

Hydrogen peroxide

¹A

C₂

389

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

390

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

391

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

392

H₂OO

water oxide

393

HOSH

hydrogen thioperoxide

394

H₂S₂

Disulfane

¹A

C₂

395

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

396

CH₂OH

Hydroxymethyl radical

²A

C₁

397

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

398

CH₃O^-

methoxy anion

¹A₁

C_3v

399

CH₃O⁺

Methoxy cation

³A₁

C_3v

400

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

401

NH₂OH

hydroxylamine

¹A^'

C_s

402

NH₂OH⁺

Hydroxylamine cation

403

NH₃O

Ammonia Oxide

¹A₁

C_3v

404

H₂POH

Phosphinous acid

¹A₁^'

CS trans

405

H₂POH

Phosphinous acid

¹A₁^'

CS cis

406

H₃PO

Phosphine oxide

¹A₁

C_3v

407

NH₂SH

Thiohydroxylamine

408

NH₂SH

Thiohydroxylamine

409

NH₃S

sulfidoazane

410

CH₃OH

Methyl alcohol

¹A^'

C_s

411

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

412

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

413

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

414

CH₃OH⁺

Methyl alcohol cation

²A

C₁

415

CH₃SH

Methanethiol

¹A^'

C_s

416

CH₃SH⁺

Methanethiol cation

²A^"

C_s

417

SiH₃OH

silanol

418

NH₂OH₂⁺

protonated hydroxylamine

419

NH₃OH⁺

N-protonated hydroxylamine

420

H₂OH₂O

water dimer

¹A^'

C_s

421

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

422

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

423

LiF

lithium fluoride

¹Σ

C_∞v

424

LiCl

lithium chloride

¹Σ

C_∞v

425

NaF

sodium fluoride

¹Σ

C_∞v

426

NaF⁺

sodium fluoride cation

²Σ

C_∞v

427

NaCl

Sodium Chloride

¹Σ

C_∞v

428

LiBr

Lithium Bromide

¹Σ

C_∞v

429

LiF⁺

lithium fluoride cation

²Π

C_∞v

430

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

431

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

432

TiCl

Titanium Monochloride

⁴Σ

C_∞v

433

ZnF

Zinc monofluoride

²Σ

C_∞v

434

Boron monofluoride

¹Σ

C_∞v

435

AlCl

Aluminum monochloride

¹Σ

C_∞v

436

ScF

Scandium monofluoride

¹Σ

C_∞v

437

BBr

Boron monobromide

¹Σ

C_∞v

438

GaF

Gallium monofluoride

¹Σ

C_∞v

439

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

440

AlBr

Aluminum monobromide

441

GaCl

Gallium monochloride

¹Σ_G

C_∞v

442

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

443

Fluoromethylidyne

²Π

C_∞v

444

SiF

silicon monofluoride

²Π

C_∞v

445

SiF^-

silicon monofluoride anion

³Σ

C_∞v

446

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

447

CBr

Carbon monobromide

²Π

C_∞v

448

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

449

GeCl⁺

Germanium monochloride cation

450

SiBr

Silicon monobromide

²Π

C_∞v

451

SiBr⁺

Silicon monobromide cation

452

NCl

nitrogen monochloride

³Σ

C_∞v

453

AsF

Arsenic monofluoride

³Σ

C_∞v

454

AsF

Arsenic monofluoride

¹Δ

C_∞v

455

NBr

nitrogen monobromide

³Σ^-

C_∞v

456

AsCl

Arsenic monochloride

³Σ

C_∞v

457

PBr

Phosphorus monobromide

458

Oxygen monofluoride

²Π

C_∞v

459

Monosulfur monofluoride

²Π

C_∞v

460

SCl

sulfur monochloride

²Π

C_∞v

461

BrO

Bromine monoxide

²Π

C_∞v

462

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

463

SeF

Selenium monofluoride

²Π

C_∞v

464

SeCl

Selenium monochloride

²Π

C_∞v

465

BrCl

Bromine monochloride

¹Σ

C_∞v

466

F₂

Fluorine diatomic

¹Σ_g

D_∞h

467

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

468

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

469

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

470

ClF⁺

clorine monofluoride cation

²Π

C_∞v

471

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

472

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

473

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

474

BrF

Bromine monofluoride

¹Σ

C_∞v

475

Br₂

Bromine diatomic

¹Σ_g

D_∞h

476

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

477

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

478

HCF

Fluoromethylene

¹A^'

C_s

479

HCF

Fluoromethylene

³A^"

C_s

480

HCCl

Chloromethylene

¹A^'

C_s

481

HCCl

Chloromethylene

³A^"

C_s

482

HOCl

hypochlorous acid

¹A^'

C_s

483

HOCl⁺

hypochlorous acid cation

484

HOBr

Hypobromous acid

¹A^'

C_s

485

HOBr⁺

Hypobromous acid cation

²A^"

C_s

486

F₂H⁺

Fluorine, protonated

¹A^'

C_s

487

ClFH⁺

Chlorine fluoride, F-protonated

488

FClH⁺

Chlorine fluoride, Cl-protonated

489

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

490

CH₂Br

bromomethyl radical

491

CH₂F

fluoromethyl radical

²A

C_s

492

CH₂F⁺

fluoromethyl cation

493

CH₂Cl⁺

chloromethyl cation

494

CH₂Cl

chloromethyl radical

²A^'

C_s

495

CH₂Cl

chloromethyl radical

²B₁

C_2v

496

NH₂Cl

chloramine

¹A^'

C_s

497

CH₃F⁺

methyl fluoride cation

498

CD₃F

methylfluoride-d3

¹A₁

C_3v

499

CH₃F

Methyl fluoride

¹A₁

C_3v

500

CD₃Cl

methyl chloride d3

¹A₁

C_3v

501

CH₃Cl

Methyl chloride

¹A₁

C_3v

502

SiH₃Cl

chlorosilane

¹A₁

C₁

503

CH₃Br

methyl bromide

¹A₁

C_3v

504

NH₃Cl⁺

protonated monochloroammonia

505

CH₃ClH⁺

methyl chloride, protonated

506

NH₄Cl

Ammonium chloride

507

LiNe⁺

Lithium Neon cation

508

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

509

Ar₂

Argon diatomic

¹S_g

D_∞h

510

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

511

Li₃

Lithium trimer

²B₂

C_2v

512

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

513

C₃

carbon trimer

¹Σ_g

D_∞h

514

C₃

carbon trimer

¹A₁

C_2v

515

C₃H₃

cyclopropenyl radical

²A^'

C_s

516

C₃H₄

cyclopropene

¹A₁

C_2v

517

CH₃CCH

propyne

¹A^'

C_3v

518

C₃H₅

Allyl radical

²A₂

C_2v

519

C₃H₅

Allyl radical

²A^"

C_s

520

CH₃CHCH

1-propenyl radical

²A^'

C_s

521

C₃H₆

Cyclopropane

¹A₁^'

D_3h

522

CH₂CHCH₃

Propene

¹A^'

C_s

523

C₃H₇

n-Propyl radical

²A^"

C₁

524

C₃H₇⁺

cyclopropane, protonated

525

CH₃CHCH₃

Isopropyl radical

²A

C₂

526

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

527

C₃H₈

Propane

¹A₁

C_2v

528

Si₃H₈

trisilane

529

LiCN

lithium cyanide

¹Σ

C*V LiCN

530

LiCN

lithium cyanide

¹A^'

C_s

531

LiCN

lithium cyanide

¹Σ

C*V LiNC

532

NaCN

Sodium Cyanide

¹Σ

C_∞v

533

NaCN

Sodium Cyanide

¹A

C_s

534

NaCN

Sodium Cyanide

¹Σ

C_∞v

535

ZnCN

Zinc monocyanide

²Σ

C_∞v

536

ZnNC

Zinc isocyanide

²Σ

C_∞v

537

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

538

NCN

Cyanoimidogen

³Σ_g

D_∞h

539

NCN

Cyanoimidogen

¹Σ_g

D_∞h

540

N₃

azide radical

²Π_g

D_∞h

541

N₃⁺

azide cation

³Σ_g

D_∞h

542

N₃⁺

azide cation

³Σ

C_∞v

543

HCCN

cyanomethylene

³A^"

C_s

544

HCCN

cyanomethylene

³Σ

C_∞v

545

HCCN

cyanomethylene

546

HN₃⁺

Hydrazoic acid cation

547

HNCNH

diiminomethane

¹A

C₂

548

NH₂CN

cyanamide

¹A₁

C_2v

549

HNNNH⁺

1,2-Triazadienium

550

CH₃CN

Acetonitrile

¹A₁

C_3v

551

CH₃CN^-

acetonitrile anion

²E

C_3v

552

CH₃CN^-

acetonitrile anion

²A^'

C_s

553

CHNCH₂

2H-Azirine

554

CHNHCH

1H-Azirine

555

H₂CCNH

Ethenimine

556

H₂CNCH

methyleneaminomethylene

557

HCCNH₂

Ethynamine

558

HCNCH₂⁺

2H-Azirine cation

559

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

560

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

561

NH₂CNH⁺

cyanamide, cn protonated

562

NH₃CN⁺

cyanamide, amine protonated

563

CH₂CHNH

vinylazine

²A^"

CS cis

564

CH₂CHNH

vinylazine

²A^"

CS trans

565

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

566

CH₃CHNH

ethanimine

¹A^'

CS NH down

567

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

568

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

569

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

570

CH₃CH₂NH₂

Ethylamine

571

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

572

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

573

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

574

Li₂O

dilithium oxide

¹Σ_g

D_∞h

575

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

576

Li₂S

dilithium sulfide

¹A₁

C_2v

577

Na₂O

disodium monoxide

¹Σ_g

Linear

578

Na₂O

disodium monoxide

¹A₁

C_2v

579

Na₂S

Sodium sulfide

580

Na₂S

Sodium sulfide

581

NaO₂

Sodium superoxide

582

CCO

Dicarbon monoxide

³Σ

C_∞v

583

CCO

Dicarbon monoxide

¹Π

C_∞v

584

NCO

isocyanato radical

²Π

C_∞v

585

N₂O

Nitrous oxide

¹Σ

C_∞v

586

N₂O^-

Nitrous oxide anion

²A^'

C_s

587

NNS

Nitrogen sulfide

¹Σ

C_∞v

588

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

589

CO₂

Carbon dioxide

¹Σ_g

D_∞h

590

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

591

OCS

Carbonyl sulfide

¹Σ

C_∞v

592

CS₂

Carbon disulfide

¹Σ_g

D_∞h

593

CS₂^-

Carbon disulfide anion

²A₁

C_2v

594

TiO₂

Titanium dioxide

¹A₁

C_2v

595

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

596

OCSe

Carbonyl selenide

¹Σ

C_∞v

597

SCSe

Carbon sulfide selenide

598

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

599

CSe₂

Carbon diselenide

¹A₁

D_∞h

600

NO₂

Nitrogen dioxide

²A₁

C_2v

601

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

602

NSO

sulfinyl amidogen

603

SNO

Nitrogen oxide sulfide

604

AsO₂

Aresenic dioxide

²A₁

C_2v

605

O₃

Ozone

¹A₁

C_s

606

SO₂

Sulfur dioxide

¹A₁

C_2v

607

S₃

Sulfur trimer

¹A₁

C_2v

608

S₃

Sulfur trimer

609

S₃⁺

Sulfur trimer cation

²B₂

C_2v

610

SeO₂

Selenium dioxide

¹A₁

C_2v

611

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

612

HCCO

ketenyl radical

²Π

C_∞v

613

HCCO

ketenyl radical

²A^"

C_s

614

HCNO

fulminic acid

¹Σ

C_∞v

615

HCNO

fulminic acid

¹A^'

C_s

616

HNCS

Isothiocyanic acid

617

HSCN

thiocyanic acid

¹A^'

C_s

618

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

619

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

620

HCOO

formate neutral radical

²A^'

C_s

621

HOCO

Hydrocarboxyl radical

¹A^'

cis

622

HOCO

Hydrocarboxyl radical

¹A^'

trans

623

O₃H⁺

protonated ozone

¹A^'

C_s

624

O₃H⁺

protonated ozone

625

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

626

C₂H₂O

Oxirene

¹A₁

C_2v

627

CH₂CO

Ketene

¹A₁

C_2v

628

CH₂CS

Thioketene

629

Be(OH)₂

Beryllium hydroxide

630

NH₂NO

Nitrosamide

¹A

C₁

631

H₂COO

Dioxymethyl radical

²A^'

C_s

632

H₂COO⁺

dioxymethyl cation

²A^'

C_s

633

HCOOH

Formic acid

¹A^'

C_s

634

HCOOH

Formic acid

635

H₂O₃

Hydrogen trioxide

¹A

C₂

636

HSSSH

trisulfane

¹A^'

C_s

637

NaOCH₃

Sodium methoxide

¹A₁

C_3v

638

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

639

BH₃CO

Borane carbonyl

¹A₁

C_3v

640

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

641

CH₂COH⁺

ketene, protonated

642

CH₂NOH

formaldoxime

¹A^'

C_s

643

CH₃NO

nitrosomethane

¹A^'

C_s

644

CHONH₂

formamide

¹A^'

Planar

645

CHONH₂

formamide

¹A

Non-Planar

646

CNOH₃

1,2-oxaziridine

¹A

C₁

647

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

648

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

649

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

650

CHSNH₂

thioformamide

651

NHCHSH

Methanimidothioic acid

652

C₂H₄O

Ethylene oxide

¹A₁

C_2v

653

C₂H₄O⁺

ethylene oxide cation

654

CH₃CHO

Acetaldehyde

¹A^'

C_s

655

CH₃CHO⁺

acetaldehyde cation

656

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

657

C₂H₄S

Thiirane

¹A₁

C_2v

658

CH₂CHSH

Ethenethiol

659

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

660

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

661

NH₂CHOH⁺

Formamide, O-protonated

662

CH₂(OH)₂

methanediol

¹A

C₂

663

CH₃SSH

Hydrogen methyl disulfide

664

HSCH₂SH

Methanedithiol

665

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

666

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

667

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

668

NH₂CH₂OH

aminomethanol

669

CH₃CH₂SH

ethanethiol

¹A^'

C_s

670

CH₃CH₂SH

ethanethiol

¹A

C₁

671

CH₃SCH₃⁺

dimethyl sulfide cation

672

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

673

CuF₂

Copper difluoride

²Π_g

D_∞h

674

CNF

iso cyanogen fluoride

¹Σ

C_∞v

675

BrCN

Cyanogen bromide

¹Σ

C_∞v

676

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

677

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

678

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

679

FCO

Carbonyl fluoride

²A^'

C_s

680

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

681

ClCO

carbonyl monochloride

²A^'

C_s

682

BF₂

Boron difluoride radical

²A₁

C_2v

683

FNS

Thionitrosyl fluoride

¹A^'

C_s

684

FSN

Thiazyl fluoride

¹A^'

C_s

685

OPCl

Phosphorus oxychloride

686

CF₂

Difluoromethylene

¹A₁

D_∞h

687

CFCl

chlorofluoromethylene

¹A^'

C_s

688

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

689

GeF₂

Germanium difluoride

¹A₁

C_2v

690

CBr₂

dibromomethylene

¹A₁

C_2v

691

CBr₂

dibromomethylene

³B₁

C_2v

692

OClO^-

Chlorine dioxide anion

¹A^'

C_s

693

ClSO

Sulfur chloride oxide

²A^"

C_s

694

BrOO

Bromine dioxide

695

OBrO

Bromine dioxide radical

²B₁

C_2v

696

PF₂

Phosphorus difluoride

697

FClO

chlorosyl fluoride

¹A^'

C_s

698

ClOF

Chlorine hypofluorite

¹A^'

C_s

699

SF₂

sulfur difluoride

¹A₁

C_2v

700

SF₂^-

sulfur difluoride anion

²A^'

C_s

701

SF₂^-

sulfur difluoride anion

²Π

D_∞h

702

SCl₂

Sulfur dichloride

¹A₁

C_2v

703

F₃^-

trifluoride anion

¹Σ_g

D_∞h

704

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

705

SFCl

Sulfur chloride fluoride

706

HCCCl

Chloroacetylene

¹Σ

C_∞v

707

HCCBr

bromoacetylene

¹Σ

C_∞v

708

HFCO⁺

formyl fluoride cation

²A^'

C_s

709

CHCl₂

dichloromethyl radical

²B₁

C_2v

710

CHCl₂

dichloromethyl radical

²A^'

C_s

711

CHF₂⁺

difluoromethyl cation

712

CHFCl

Chlorofluoromethyl radical

713

CHFCl⁺

Chlorofluoromethyl cation

714

CHCl₂⁺

dichloromethyl cation

715

CHBr₂

dibromomethyl radical

716

NHF₂

difluoramine

717

NHCl₂

dichloroamine

718

SiH₂F₂

difluorosilane

719

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

720

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

721

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

722

CH₂Br₂

dibromomethane

¹A₁

C_2v

723

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

724

CH₃MgBr

Methyl Magnesium Bromide

725

CH₂FOH

fluoromethanol

726

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

727

CHClCH₃

1-chloroethyl radical

²A

C₁

728

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

729

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

730

C₄

Carbon tetramer

³Σ_g

D_∞h

731

C₄

Carbon tetramer

732

C₄H₂

Diacetylene

¹Σ_g

D_∞h

733

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

734

C₄H₄

cyclobutadiene

¹A_g

D_2h

735

C₄H₄

Tetrahedrane

736

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

737

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

738

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

739

C₄H₈

methylcyclopropane

¹A^'

C_s

740

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

741

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

742

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

743

Li₃N

trilithium nitride

¹A^'

D_3h

744

Li₃N

trilithium nitride

¹A₁

C_3v

745

C₂N₂

Cyanogen

¹Σ_g

D_∞h

746

As₄

Arsenic tetramer

¹A₁

T_d

747

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

748

H₂CNCN

cyanamide, methylene

749

HNCCNH

Ethenediimine

750

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

751

CH₃N₃

methyl azide

¹A^'

C_s

752

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

753

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

754

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

755

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

756

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

757

H₂NCHCHNH₂

diaminoethylene

758

CH₇N₃

triaminomethane

759

C₄H₈

cyclobutane

¹A₁

D_2d

760

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

761

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

762

N(SiH₃)₃

trisilylamine

763

(CH₃)₃NH⁺

protonated trimethyl amine

764

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

765

C₃O

Tricarbon monoxide

¹Σ

C_∞v

766

ONNO

NO dimer

¹A₁

cis C2V

767

S₂N₂

Disulfur dinitride

¹A_G

D_2h

768

CS₃^--

Carbonotrithioate

769

NO₃^-

nitrate anion

¹A₁^'

D_3h

770

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

771

SO₃

Sulfur trioxide

¹A₁^'

D_3h

772

SeO₃

selenium trioxide

¹A₁^'

D_3h

773

S₄

Sulfur tetramer

774

S₄

Sulfur tetramer

775

S₄

Sulfur tetramer

776

NH₂NO₂

nitramide

¹A^'

C_s

777

C₃H₂O

Propadienal

778

C₃H₂O

Propadienal

779

H₂SO₃

Sulfurous acid

¹A^'

C_s

780

CH₃NCO

methylisocyante

781

HOCH₂CN

cyanomethanol

782

CH₃NO₂

Methane, nitro-

¹A^'

C_s

783

NH₂COOH

Carbamic acid

¹A^'

C_s

784

NH₂COOH

Carbamic acid

¹A

C₁

785

H₃AlO₃

Aluminum hydroxide

786

NH₂CONH₂

Urea

¹A

C₂

787

NH₂CONH₂

Urea

¹A^'

C_s

788

NH₂CONH₂

Urea

¹A₁

C_2v

789

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

790

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

791

CH₃COCH₂

Acetonyl radical

²A^"

C_s

792

CH₂C(OH)NH₂

1-amino vinyl alchohol

793

CH₃C(OH)=NH

Ethaninidic acid

794

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

795

HCONHCH₃

N-methylformamide

¹A^'

CS cis

796

HCONHCH₃

N-methylformamide

¹A^'

CS trans

797

CH₃CSNH₂

Ethanethioamide

798

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

799

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

800

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

801

C₃H₅OH

Cyclopropanol

¹A

C₁

802

C₃H₆O

2-Propen-1-ol

¹A

C₁

803

C₃H₆O

Acetone enol

¹A^'

C_s

804

C₃H₆O

Oxetane

¹A₁

C_2v

805

C₃H₆O

Oxetane

¹A^'

C_s

806

CH₃CH₂CHO

Propanal

¹A^'

C_s

807

CH₃COCH₃^-

acetone anion

²A^'

C_s

808

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

809

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

810

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

811

Li₂F₂

Lithium fluoride dimer

812

FNO₂

Nitryl fluoride

¹A₁

C_2v

813

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

814

CF₂O⁺

Carbonic difluoride cation

815

Cl₂CS

Thiophosgene

¹A₁

C_2v

816

BF₃

Borane, trifluoro-

¹A^'

D_3h

817

BF₃⁺

boron trifluoride cation

²B₂

C_2v

818

BF₃⁺

boron trifluoride cation

819

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

820

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

821

BCl₃⁺

Boron Trichloride cation

822

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

823

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

824

BBr₃

Boron tribromide

¹A₁^'

D_3h

825

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

826

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

827

CF₂Cl

difluorochloromethyl radical

828

SiF₃

Silicon trifluoride radical

²A₁

C_3v

829

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

830

CFCl₂

dichlorofluoromethyl radical

831

CBr₃

tribromomethyl radical

832

ClO₂F

Chloryl fluoride

¹A^'

C_s

833

F₂SO

Thionyl Fluoride

¹A^'

C_s

834

ClOOCl

Dichlorine dioxide

¹A

C₂

835

SSCl₂

Thiothionyl chloride

836

NCl₃

nitrogen trichloride

¹A₁

C_3v

837

AsCl₃

Arsenous trichloride

¹A₁

C_3v

838

SF₃

Sulfur trifluoride

²A^'

C_s

839

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

840

ClF₃

Chlorine trifluoride

¹A₁

C_2v

841

HClO₃

Chloric Acid

¹A^'

C_s

842

HClO₃

Chloric Acid

¹A

C₁

843

SiHF₃

trifluorosilane

844

CDCl₃

trichloromethane-d

¹A₁

C_3v

845

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

846

CHFClBr

fluorochlorobromomethane

¹A

C₁

847

CHBr₂F

dibromofluoromethane

848

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

849

AsF₃H⁺

Arsenic trifluoride, protonated

850

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

851

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

852

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

853

CHBrCHBr

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

854

CHBrCHBr

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

855

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

856

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

857

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

858

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

859

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

860

CH₂CHCH₂F

Allyl Fluoride

861

CH₂FCH₂OH

2-fluoroethanol

862

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

863

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

864

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

865

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

866

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

867

B₅H₉

pentaborane9

868

C₅H₄

pentatetraene

869

C₅H₆

Propellane

¹A₁

D_3h

870

C₅H₈

Bicyclo[1.1.1]pentane

871

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

872

CH₂N₄

1H-Tetrazole

¹A^'

C_s

873

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

874

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

875

C₄H₄N

pyrrolide radical

²A₂

C_2v

876

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

877

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

878

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

879

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

880

C₄H₅N

Pyrrole

¹A₁

C_2v

881

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

882

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

883

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

884

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

885

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

886

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

887

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

888

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

889

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

890

ONONO

Nitrosyl nitrite

¹A₁

C_2v

891

HOONO₂

peroxy nitric acid

¹A

C₁

892

HSO₄^-

bisulfate anion

¹A^'

C_s

893

C₃H₂O₂

Propiolic acid

¹A^'

C_s

894

CHOOCHO

diformyl ether

895

C₃H₃NO

Oxazole

¹A^'

C_s

896

C₃H₃NS

Thiazole

897

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

898

C₄H₄Se

selenophene

899

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

900

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

901

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

902

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

903

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

904

CH₂CHSCHCH₂

Divinyl sulfide

905

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

906

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

907

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

908

C₄H₁₀O

1-Butanol

¹A^'

C_s

909

C₄H₁₀O

Methyl propyl ether

¹A

C₁

910

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

911

C₄H₉SH

1-Butanethiol

912

BrONO₂

Bromine nitrate

¹A^'

C_s

913

TiF₄

Titanium tetrafluoride

¹A₁

T_d

914

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

915

CBrCl₂F

bromodichlorofluoromethane

916

CBr₂ClF

dibromochlorofluoromethane

917

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

918

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

919

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

920

SeF₄

Selenium tetrafluoride

921

CF₃OH

trifluoromethanol

¹A^'

C_s

922

CH₂ClCCCl

1,3-dichloropropyne

923

CHCl₂CCH

3,3-dichloropropyne

924

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

925

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

926

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

927

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

928

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

929

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

930

C₂H₂N₂O

Furazan

931

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

932

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

933

C₆H₂

hexatriyne

¹Σ_g

D_∞h

934

C₆H₅^-

phenyl anion

¹A₁

C_2v

935

C₆H₆

Prismane

936

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

937

C₆H₆

Benzvalene

¹A₁

C_2v

938

C₆H₆

Dewar Benzene

939

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

940

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

941

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

942

C₆H₈

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

¹A^'

C_2h

943

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

944

C₆H₁₀

3-Hexyne

¹A₁

C_2v

945

C₆H₁₂

hex-1-ene

¹A^'

C_s

946

N₃P₃

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

947

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

948

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

949

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

950

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

951

C₃H₂O₃

vinylene carbonate

952

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

953

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

954

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

955

C₅H₆O

2H-Pyran

956

C₅H₆O

Pentadienal

957

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

958

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

959

C₅H₈O

Cyclopentanone

¹A

C₂

960

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

961

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

962

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

963

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

964

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

965

C₄F₂

difluorobutadiyne

966

C₂ClF₃

Ethene, chlorotrifluoro-

967

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

968

CFClCClF

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

¹A_G

C_2h

969

CFClCFCl

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

¹A₁

C_2v

970

C₂Br₄

tetrabromoethene

971

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

972

SiF₅^-

silicon pentafluoride anion

973

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

974

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

975

CHFClCHClF

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

¹A_G

C_i

976

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

977

CHFClCHFCl

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

¹A

C₂

978

CHCl₂CHCl₂

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

979

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

980

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

981

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

982

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

983

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

984

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

985

C₇H₁₄

cycloheptane

¹A

C₂

986

CH(CN)₃

tricyanomethane

987

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

988

C₇H₁₀

Norbornene

989

F₂CCCF₂

tetrafluoroallene

990

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

991

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

992

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

993

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

994

SeF₆

Selenium hexafluoride

¹A_1G

O_h

995

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

996

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

997

S₄N₄

Tetrasulfur tetranitride

998

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

999

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1000

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1001

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1002

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1003

C(CN)₄

tetracyanomethane

¹A₁

T_d

1004

C₃F₆

hexafluoropropene

1005

C₁₀H₈

Azulene

¹A₁

C_2v

1006

C₁₀H₈

naphthalene

¹A_g

D_2h

1007

C₁₂H₈

biphenylene

¹A_g

D_2h

1008

C₆H₅COC₆H₅

benzophenone

¹A

C₂

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li⁺	Lithium atom cation	li+
10	Na^-	Sodium atom anion	na-
11	Na⁺	Sodium atom cation	na+
12	K	Potassium atom	k
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH^-	sodium hydride anion	nah-
20	KH	Potassium hydride	kh
21	KH⁺	Potassium hydrogen cation	kh+
22	CuH	Copper monohydride	cuh
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	BeH^-	berylium monohydride anion	beh-
32	BeH⁺	beryllium monohydride cation	beh+
33	MgH^-	magnesium monohydride anion	mgh-
34	MgH⁺	magnesium monohydride cation	mgh+
35	CaH	Calcium monohydride	cah
36	CaH⁺	Calcium monohydride cation	cah+
37	ZnH	Zinc monohydride	znh
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	BH₂	boron dihydride	bh2
47	AlH₂	aluminum dihydride	alh2
48	AlH₂^-	aluminum dihydride anion	alh2-
49	AlH₂⁺	aluminum dihydride cation	alh2+
50	BH₃^-	boron trihydride anion	bh3-
51	AlH₃⁺	aluminum trihydride cation	alh3+
52	AlH₄^-	Aluminum tetrahydride anion	alh4-
53	C^-	Carbon atom anion	c-
54	Ti	Titanium atom	ti
55	Ti^-	Titanium atom anion	ti-
56	Ti⁺	Titanium atom cation	ti+
57	Ge	Germanium atom	ge
58	Sn	Tin atom	sn
59	Sn⁺	Tin cation	sn+
60	CH	Methylidyne	ch
61	CH^-	methylidyne anion	ch-
62	CH⁺	Methylidyne cation	ch+
63	SiH₂^-	silicon dihydride anion	sih2-
64	SiH₂⁺	silicon dihydride cation	sih2+
65	SiH₃^-	Silyl anion	sih3-
66	GeH₃	Germyl radical	geh3
67	CH₄⁺	Methane cation	ch4+
68	SiH₄⁺	Silane cation	sih4+
69	SnH₄	Stannane	snh4
70	N^-	Nitrogen atom anion	n-
71	P^-	Phosphorus atom anion	p-
72	P⁺	Phosphorus atom cation	p+
73	Sb	Antimony atom	sb
74	NH	Imidogen	nh
75	NH^-	Imidogen anion	nh-
76	NH⁺	imidogen cation	nh+
77	PH^-	phosphorus monohydride anion	ph-
78	PH⁺	phosphorus monohydride cation	ph+
79	AsH	Arsenic monohydride	ash
80	SbH	Antimony monohydride	sbh
81	ND₂	Amidogen-d2	nd2
82	NH₂^-	amino anion	nh2-
83	PH₂	Phosphino radical	ph2
84	PH₂^-	Phosphino anion	ph2-
85	PH₂⁺	Phosphino cation	ph2+
86	AsH₂	Arsenic dihydride	ash2
87	ND₃	Ammonia-d3	nd3
88	AsH₃⁺	Arsine cation	ash3+
89	SbH₃	Stibine	sbh3
90	AsH₄⁺	Arsonium	ash4+
91	O^-	Oxygen atom anion	o-
92	Cr	Chromium atom	cr
93	Te	Tellurium atom	te
94	Te⁺	Tellurium atom cation	te+
95	DO	Hydroxyl-d	od
96	DS	Mercapto-d	ds
97	TeH	Telluryl radical	teh
98	D₂O	Deuterium oxide	d2o
99	D₂S	Hydrogen sulfide-d2	d2s
100	H₂Te	Hydrogen Telluride	h2te
101	Mn	Manganese atom	mn
102	I	Iodine atom	iodine
103	I^-	Iodine atom anion	iodine-
104	I⁺	Iodine atom cation	iodine+
105	DF	Hydrofluoric acid-d	df
106	HF^-	hydrogen fluoride anion	hf-
107	HF⁺	hydrogen fluoride cation	hf+
108	DCl	Hydrochloric acid-d	dcl
109	HCl^-	hydrogen chloride anion	hcl-
110	HI	Hydrogen iodide	hi
111	HI⁺	Hydrogen iodide cation	hi+
112	H₂F⁺	dihydrogen fluoride cation	h2f+
113	H₂I⁺	Iodonium	h2i+
114	Ne^-	Neon atom anion	ne-
115	Ar^-	Argon atom anion	ar-
116	Ar⁺	Argon atom cation	ar+
117	Fe	Iron atom	fe
118	Xe	Xenon atom	xe
119	NeH⁺	neon hydrogen cation	neh+
120	XeH⁺	Xenon, protonated	xeh+
121	Co	Cobalt atom	cobalt
122	Ni	Nickel atom	ni
123	Li₂^-	lithium diatomic anion	li2-
124	NaLi	lithium sodium	lina
125	NaLi^-	lithium sodium anion	lina-
126	NaLi⁺	lithium sodium cation	lina+
127	LiK	Lithium Potassium	lik
128	NaK	Sodium Potassium	nak
129	NaK⁺	Sodium Potassium diatomic cation	nak+
130	K₂	Potassium diatomic	k2
131	Cu₂	Copper diatomic	cu2
132	LiBe	Lithium Beryllium	libe
133	LiMg	Lithium magnesium	limg
134	NaBe	Sodium Beryllium	nabe
135	NaMg	Sodium Magnesium	namg
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂^-	magnesium diatomic anion	mg2-
139	Mg₂⁺	magnesium diatomic cation	mg2+
140	Ca₂	Calcium diatomic	ca2
141	B₂^-	Boron diatomic anion	b2-
142	Al₂	Aluminum diatomic	al2
143	Al₂^-	aluminum diatomic anion	al2-
144	Al₂⁺	aluminum diatomic cation	al2+
145	Al₂H₆	dialane	al2h6
146	CaC	Calcium monocarbide	cac
147	BC^-	boron monocarbide anion	bc-
148	BC⁺	boron monocarbide cation	bc+
149	C₂^-	carbon diatomic anion	c2-
150	SiC^-	silicon monocarbide anion	sic-
151	SiC⁺	silicon monocarbide cation	sic+
152	Si₂^-	silcon diatomic anion	si2-
153	Si₂⁺	silcon diatomic cation	si2+
154	GeC	Germanium monocarbide	gec
155	Ge₂	Germanium diatomic	ge2
156	C₂H⁺	Ethynyl cation	c2h+
157	ZnCH₂	Zinc methylene	znch2
158	CCH₂	vinylidene	vinylidene
159	Si₂H₂	disilyne	si2h2
160	CuCH₃	monomethyl copper	cuch3
161	ZnCH₃	Zinc monomethyl	znch3
162	CH₃CH	methylmethylene	ch3ch
163	CH₂SiH₂	silaethylene	ch2sih2
164	C₂H₅⁺	Ethyl cation	c2h5+
165	C₂H₆⁺	ethane cation	c2h6+
166	CH₃SiH₃	methyl silane	ch3sih3
167	GeH₃CH₃	methyl germane	geh3ch3
168	C₂H₇⁺	Ethane, protonated	c2h7+
169	LiN	Lithium Nitride	lin
170	LiN⁺	Lithium Nitride cation	lin+
171	BeN^-	Beryllium mononitride anion	ben-
172	BN^-	boron nitride anion	bn-
173	AlN^-	aluminum mononitride anion	aln-
174	AlN⁺	aluminum mononitride cation	aln+
175	BN⁺	boron nitride cation	bn+
176	AlN	Aluminum nitride	aln
177	CN⁺	Cyano cation	cn+
178	CP	Carbon monophosphide	cp
179	CP^-	carbon monophosphide anion	cp-
180	CP⁺	carbon monophosphide cation	cp+
181	SiN	Silicon nitride	sin
182	SiN^-	silicon mononitride anion	sin-
183	SiN⁺	silicon mononitride cation	sin+
184	SiP^-	Silicon monophosphide anion	sip-
185	SiP⁺	Silicon monophosphide cation	sip+
186	TiN	Titanium mononitride	tin
187	PN	Phosphorus mononitride	pn
188	PN^-	phosphorus nitride anion	pn-
189	PN⁺	phosphorus nitride cation	pn+
190	P₂^-	phosphorus diatomic anion	p2-
191	P₂⁺	phosphorus diatomic cation	p2+
192	SbN	Antimony nitride	sbn
193	As₂	Arsenic diatomic	as2
194	HNB	hydrogen nitrogen boron	hnb
195	HNC	hydrogen isocyanide	hnc
196	HCN^-	Hydrogen cyanide anion	hcn-
197	HCP	Phosphaethyne	hcp
198	HCP⁺	Phosphaethyne cation	hcp+
199	NNH	Dinitrogen monohydride	nnh
200	HPO	Hydrogen phosphorus oxide	hpo
201	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
202	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
203	H₂CN⁺	hydrocyanonium cation	h2cn+
204	HCNH⁺	N-protonated HCN	hcnh+
205	H₂NN	Isodiazene	h2nn
206	P₂H₄	Diphosphine	p2h4
207	CH₃PH₂	Methyl phosphine	ch3ph2
208	CH₃NH₃⁺	protonated methylamine	ch3nh3+
209	LiO^-	lithium oxide anion	lio-
210	LiO⁺	lithium oxide cation	lio+
211	NaO^-	sodium oxide anion	nao-
212	NaO⁺	sodium oxide cation	nao+
213	KO	Potassium monoxide	ko
214	KO⁺	Potassium monoxide cation	ko+
215	CuO	Copper Monoxide	cuo
216	LiSe	Lithium monoselenide	lise
217	BeO^-	Beryllium monoxide anion	beo-
218	BeS	beryllium sulfide	bes
219	MgO	magnesium oxide	mgo
220	MgO^-	magnesium oxide anion	mgo-
221	MgO⁺	magnesium oxide cation	mgo+
222	CaO	Calcium monoxide	cao
223	MgS	magnesium sulfide	mgs
224	MgS^-	magnesium sulfide anion	mgs-
225	MgS⁺	magnesium sulfide cation	mgs+
226	CaS	Calcium sulfide	cas
227	ZnO	zinc monoxide	zno
228	ZnS	Zinc sulfide	zns
229	BeS^-	Beryllium monosulfide anion	bes-
230	BeS⁺	Beryllium monosulfide cation	bes+
231	BO^-	boron monoxide anion	bo-
232	AlO	Aluminum monoxide	alo
233	AlO^-	Aluminum monoxide anion	alo-
234	AlO⁺	aluminum monoxide cation	alo+
235	BS	boron sulfide	bs
236	BS^-	boron monosulfide anion	bs-
237	BS⁺	boron monosulfide cation	bs+
238	AlS	Aluminum sulfide	als
239	AlS^-	aluminum monosulfide anion	als-
240	AlS⁺	aluminum monosulfide cation	als+
241	GaS	Gallium monosulfide	gas
242	BO⁺	boron monoxide cation	bo+
243	CS	carbon monosulfide	cs
244	CS^-	carbon monosulfide anion	cs-
245	CS⁺	carbon monosulfide cation	cs+
246	SiO	Silicon monoxide	sio
247	SiO^-	silicon monoxide anion	sio-
248	SiO⁺	silicon monoxide cation	sio+
249	SiS	silicon monosulfide	sis
250	SiS^-	silicon monosulfide anion	sis-
251	SiS⁺	silicon monosulfide cation	sis+
252	CSe	Carbon monoselenide	cse
253	CSe^-	Carbon monoselenide anion	cse-
254	CSe⁺	Carbon monoselenide cation	cse+
255	GeSe	Germanium monoselenide	gese
256	NS⁺	nitrogen sulfide cation	ns+
257	PO^-	phosphorus monoxide anion	po-
258	PO⁺	phosphorus monoxide cation	po+
259	PS^-	phosphorus monosulfide anion	ps-
260	PS⁺	phosphorus monosulfide cation	ps+
261	AsO	Arsenic monoxide	aso
262	O₂^--	dioxygen dianion	o2--
263	SO^-	sulfur monoxide anion	so-
264	S₂^-	sulfur diatomic anion	s2-
265	S₂⁺	sulfur diatomic cation	s2+
266	SeO^-	selenium monoxide anion	seo-
267	SeO⁺	selenium monoxide cation	seo+
268	SeS	Selenium monosulfide	ses
269	SeS^-	selenium monosulfide anion	ses-
270	SeS⁺	selenium monosulfide cation	ses+
271	TeO	Tellurium monoxide	teo
272	Se₂	Selenium diatomic	se2
273	Se₂^-	selenium diatomic anion	se2-
274	Se₂⁺	selenium diatomic cation	se2+
275	Te₂	Tellurium diatomic	te2
276	NaOH	sodium hydroxide	naoh
277	KOH	Potassium hydroxide	koh
278	MgOH	magnesium hydroxide	mgoh
279	CaOH	Calcium monohydroxide	caoh
280	HBS	hydrogen boron sulfide	hbs
281	HCO	Formyl radical	hco
282	HCO⁺	Formyl cation	hco+
283	HCS	Thioformyl radical	hcs
284	HCS^-	Thioformyl anion	hcs-
285	HCS⁺	Thioformyl cation	hcs+
286	HNO	Nitrosyl hydride	hno
287	HNO^-	Nitrosyl hydride anion	hno-
288	HNO⁺	Nitrosyl hydride cation	hno+
289	HNS	Sulfur imide	hns
290	HNS^-	Sulfur imide anion	hns-
291	HO₂^-	Hydroperoxy anion	ho2-
292	H₂CSe	Selenoformaldehyde	h2cse
293	H₂Se₂	hydrogen diselenide	h2se2
294	CH₃O	Methoxy radical	ch3o
295	CH₃S	thiomethoxy	ch3s
296	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
297	CH₃SeH	Methane selenol	ch3seh
298	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
299	H₂ONH₃	Water Ammonia Dimer	h2onh3
300	LiCl^-	lithium chloride anion	licl-
301	LiCl⁺	lithium chloride cation	licl+
302	NaF^-	sodium fluoride anion	naf-
303	KF	Potassium Fluoride	kf
304	NaCl^-	sodium chloride anion	nacl-
305	NaCl⁺	sodium chloride cation	nacl+
306	KCl	Potassium Chloride	kcl
307	CuF	Copper monofluoride	cuf
308	LiBr^-	lithium bromide anion	libr-
309	LiBr⁺	lithium bromide cation	libr+
310	CuCl	Copper monochloride	cucl
311	NaBr	Sodium Bromide	nabr
312	NaBr^-	sodium bromide anion	nabr-
313	NaBr⁺	sodium bromide cation	nabr+
314	KBr	Potassium Bromide	kbr
315	LiI	Lithium Iodide	lii
316	NaI	Sodium Iodide	nai
317	KI	Potassium Iodide	ki
318	LiF^-	lithium fluoride anion	lif-
319	BeF	Beryllium monofluoride	bef
320	BeF⁺	Beryllium monofluoride cation	bef+
321	BeCl	beryllium monochloride	becl
322	MgF	Magnesium monofluoride	mgf
323	MgF^-	magnesium fluoride anion	mgf-
324	CaF	Calcium monofluoride	caf
325	MgCl	magnesium monochloride	mgcl
326	MgCl^-	magnesium monochloride anion	mgcl-
327	MgCl⁺	magnesium monochloride cation	mgcl+
328	CaCl	calcium monochloride	cacl
329	ZnF^-	Zinc monofluoride anion	znf-
330	ZnF⁺	Zinc monofluoride cation	znf+
331	ZnCl	Zinc monochloride	zncl
332	CaBr	Calcium monobromide	cabr
333	BeCl^-	beryllium monochloride anion	becl-
334	BeCl⁺	beryllium monochloride cation	becl+
335	BF^-	Boron monofluoride anion	bf-
336	BF⁺	Boron monofluoride cation	bf+
337	AlF	Aluminum monofluoride	alf
338	AlF^-	Aluminum monofluoride anion	alf-
339	AlF⁺	Aluminum monofluoride cation	alf+
340	BCl	boron monochloride	bcl
341	BCl^-	boron monochloride anion	bcl-
342	BCl⁺	boron monochloride cation	bcl+
343	AlCl^-	aluminum monochloride anion	alcl-
344	AlCl⁺	aluminum monochloride cation	alcl+
345	AlI	Aluminum monoiodide	ali
346	GaBr	Gallium monobromide	gabr
347	CF^-	carbon monofluoride anion	cf-
348	CF⁺	carbon monofluoride cation	cf+
349	CCl	carbon monochloride	ccl
350	CCl^-	carbon monochloride anion	ccl-
351	CCl⁺	carbon monochloride cation	ccl+
352	SiCl	Clorosilylidyne	sicl
353	SiCl^-	silicon monochloride anion	sicl-
354	SiCl⁺	silicon monochloride cation	sicl+
355	GeF	Germanium monofluoride	gef
356	GeCl	Germanium monochloride	gecl
357	NF	nitrogen fluoride	nf
358	NF^-	nitrogen monofluorine anion	nf-
359	NF⁺	nitrogen monofluoirde cation	nf+
360	NCl^-	nitrogen monochloride anion	ncl-
361	NCl⁺	nitrogen monochloride cation	ncl+
362	PF	phosphorus monofluoride	pf
363	PF^-	phosphorus monofluoride anion	pf-
364	PF⁺	phosphorus monofluoride cation	pf+
365	PCl	phosphorus chloride	pcl
366	PCl^-	phosphorus monochloride anion	pcl-
367	PCl⁺	phosphorus monochloride cation	pcl+
368	SbF	Antimony monofluoride	sbf
369	SbCl	Antimony monochloride	sbcl
370	FO^-	flourine oxide anion	fo-
371	FO⁺	fluorine monoxide cation	fo+
372	ClO	Monochlorine monoxide	clo
373	ClO^-	chlorine monoxide anion	clo-
374	ClO⁺	chlorine monoxide cation	clo+
375	SF^-	sulfur monofluoride anion	sf-
376	SF⁺	sulfur monofluoride cation	sf+
377	SCl^-	sulfur monochloride anion	scl-
378	SCl⁺	sulfur monochloride cation	scl+
379	BrO⁺	Bromine monoxide cation	bro+
380	SBr	Sulfur monobromide radical	sbr
381	SBr⁺	Sulfur monobromide cation	sbr+
382	IO	Iodine monoxide	io
383	SeBr	Selenium monobromide	sebr
384	ClF^-	clorine monofluoride anion	clf-
385	BrF^-	bromine fluoride anion	brf-
386	BrF⁺	bromine fluoride cation	brf+
387	BrCl^-	bromine chloride anion	brcl-
388	BrCl⁺	bromine chloride cation	brcl+
389	IF	Iodine monofluoride	if
390	ICl	Iodine monochloride	icl
391	IBr	Iodine monobromide	ibr
392	I₂	Iodine diatomic	i2
393	I₂⁺	Iodine diatomic cation	i2+
394	HSiF	fluorosilylene	hsif
395	HSiCl	Chlorosilylene	hsicl
396	HSiBr	monobromosilylene	hsibr
397	CHBr	bromomethylene	chbr
398	HOF	Hypofluorous acid	hfo
399	DOCl	Hypochlorous acid-d	docl
400	HOI	Hypoiodous acid	hoi
401	FHF	Hydrogen difluoride	fhf
402	FHF^-	Hydrogen difluoride anion	fhf-
403	NH₂F	monofluoroamine	nh2f
404	H₂F₂	Hydrogen fluoride dimer	h2f2
405	CH₃Cl⁺	Methyl chloride cation	ch3cl+
406	SiH₃F	monofluorosilane	sih3f
407	GeH₃F	monofluorogermane	geh3f
408	GeH₃Cl	monochlorogermane	geh3cl
409	SiH₃Br	bromosilane	sih3br
410	CH₃I	methyl iodide	ch3i
411	SiH₃I	Silyl Iodide	sih3i
412	Ne₂	Neon diatomic	ne2
413	C₃⁺	carbon trimer cation	c3+
414	SiC₂	Silicon dicarbide	sic2
415	C₃H₃	Propargyl radical	propargyl
416	C₃H₃^-	Propargyl anion	c3h3-
417	C₃H₃⁺	cyclopropenyl cation	cpr+
418	C₃H₃⁺	Propargyl cation	c3h3+
419	CH₂CCH₂	allene	allene
420	C₃H₅⁺	Allyl cation	allyl+
421	Zn(CH₃)₂	dimethyl zinc	dmz
422	SiH₂(CH₃)₂	dimethylsilane	dms
423	KCN	Potassium cyanide	kcn
424	CuCN	Copper cyanide	cucn
425	AlCN	Aluminum monocyanide	alcn
426	AlNC	Aluminum isocyanide	alnc
427	CNN	Diazocarbene	cnn
428	N₃^-	azide anion	n3-
429	HCNN	diazomethyl radical	hcnn
430	HN₃	hydrogen azide	hn3
431	CH₂N₂	diazirine	ch2n2
432	CH₂NN	diazomethane	ch2nn
433	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
434	CH₃CN⁺	Acetonitrile cation	ch3cn+
435	CH₃NC	methyl isocyanide	ch3nc
436	NHCHNH₂	aminomethanimine	cn2h4
437	C₂H₅N	Aziridine	c2h5n
438	CH₂CHNH₂	aminoethene	aminoethene
439	CH₂NCH₃	N-methylmethanimine	nmm
440	NH₂BHNH₂	diaminoborane	nh2bhnh2
441	CH₃NHCH₃	Dimethylamine	ch3nhch3
442	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
443	Li₂O⁺	dilithium oxide cation	li2o+
444	LiO₂	Lithium dioxide	lio2
445	CNO^-	fulminate	cno-
446	NCO^-	cyanate	nco-
447	SCN	thiocyanato radical	scn
448	SCN^-	thiocyanide anion	scn-
449	BO₂	Boron dioxide	bo2
450	BO₂^-	Boron dioxide anion	bo2-
451	BO₂⁺	Boron dioxide cation	bo2+
452	N₂O⁺	Nitrous oxide cation	n2o+
453	CO₂^-	Carbon dioxide anion	co2-
454	OCS⁺	Carbonyl sulfide cation	cos+
455	SiO₂	silicon dioxide	sio2
456	CS₂⁺	Carbon disulfide cation	cs2+
457	GeO₂	Germanium dioxide	geo2
458	SCTe	Carbon sulfide Telluride	scte
459	NO₂^-	Nitrogen dioxide anion	no2-
460	PO₂	Phosphorus dioxide	po2
461	PO₂^-	Phosphorus dioxide anion	po2-
462	PO₂⁺	Phosphorus dioxide cation	po2+
463	O₃^-	Ozone anion	o3-
464	O₃⁺	Ozone cation	o3+
465	SO₂^-	Sulfur dioxide anion	so2-
466	SO₂⁺	Sulfur dioxide cation	so2+
467	SSO	Disulfur monoxide	sso
468	S₃^-	Sulfur trimer anion	s3-
469	TeO₂	Tellurium Dioxide	teo2
470	CS₂H⁺	Carbon disulfide, protonated	cs2h+
471	HNCO	Isocyanic acid	hnco
472	HOCN	cyanic acid	hocn
473	HCO₂^-	formate anion	hco2-
474	HNNO	nitrosoazane	hnno
475	HOCO⁺	Hydrocarboxyl cation	hoco+
476	HNO₂	Nitrous acid	hno2
477	HNO₂⁺	nitrous acid cation	hno2+
478	CH₂CO⁺	Ketene cation	ch2co+
479	HCCOH	ethynol	hccoh
480	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
481	CH₂O₂	Dioxirane	diox
482	CH₂CHO	Vinyloxy radical	ch2cho
483	CH₃CO	Acetyl radical	ch3co
484	CH₃CO^-	Acetyl anion	ch3co-
485	CH₃CO⁺	acetyl cation	ch3co+
486	CH₂OOH	CH2OOH radical	ch2ooh
487	CH₃OO	methylperoxy radical	ch3oo
488	CH₃OO^-	methylperoxy anion	ch3oo-
489	CH₃OO⁺	methylperoxy cation	ch3oo+
490	CH₂CHOH	ethenol	ch2choh
491	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
492	CH₃OOH	Methyl peroxide	ch3ooh
493	H₂OH₂CO	water formaldehyde dimer	h2oh2co
494	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
495	CH₃CH₂O	Ethoxy radical	ethoxy
496	CH₃OCH₂	methoxymethyl radical	ch3och2
497	CH₃CH₂OH	Ethanol	etoh
498	CH₃OCH₃	Dimethyl ether	meome
499	CH₃SCH₃	Dimethyl sulfide	mesme
500	CH₃OHH₂O	methanol water dimer	ch3ohh2o

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

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+

AsH

Arsenic monohydride

ash

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

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

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

100

H₂Te

Hydrogen Telluride

h2te

101

Manganese atom

102

Iodine atom

iodine

103

I^-

Iodine atom anion

iodine-

104

I⁺

Iodine atom cation

iodine+

105

Hydrofluoric acid-d

106

HF^-

hydrogen fluoride anion

hf-

107

HF⁺

hydrogen fluoride cation

hf+

108

DCl

Hydrochloric acid-d

dcl

109

HCl^-

hydrogen chloride anion

hcl-

110

Hydrogen iodide

111

HI⁺

Hydrogen iodide cation

hi+

112

H₂F⁺

dihydrogen fluoride cation

h2f+

113

H₂I⁺

Iodonium

h2i+

114

Ne^-

Neon atom anion

ne-

115

Ar^-

Argon atom anion

ar-

116

Ar⁺

Argon atom cation

ar+

117

Iron atom

118

Xenon atom

119

NeH⁺

neon hydrogen cation

neh+

120

XeH⁺

Xenon, protonated

xeh+

121

Cobalt atom

cobalt

122

Nickel atom

123

Li₂^-

lithium diatomic anion

li2-

124

NaLi

lithium sodium

lina

125

NaLi^-

lithium sodium anion

lina-

126

NaLi⁺

lithium sodium cation

lina+

127

LiK

Lithium Potassium

lik

128

NaK

Sodium Potassium

nak

129

NaK⁺

Sodium Potassium diatomic cation

nak+

130

K₂

Potassium diatomic

131

Cu₂

Copper diatomic

cu2

132

LiBe

Lithium Beryllium

libe

133

LiMg

Lithium magnesium

limg

134

NaBe

Sodium Beryllium

nabe

135

NaMg

Sodium Magnesium

namg

136

Be₂^-

Beryllium diatomic anion

be2-

137

Be₂⁺

Beryllium diatomic cation

be2+

138

Mg₂^-

magnesium diatomic anion

mg2-

139

Mg₂⁺

magnesium diatomic cation

mg2+

140

Ca₂

Calcium diatomic

ca2

141

B₂^-

Boron diatomic anion

b2-

142

Al₂

Aluminum diatomic

al2

143

Al₂^-

aluminum diatomic anion

al2-

144

Al₂⁺

aluminum diatomic cation

al2+

145

Al₂H₆

dialane

al2h6

146

CaC

Calcium monocarbide

cac

147

BC^-

boron monocarbide anion

bc-

148

BC⁺

boron monocarbide cation

bc+

149

C₂^-

carbon diatomic anion

c2-

150

SiC^-

silicon monocarbide anion

sic-

151

SiC⁺

silicon monocarbide cation

sic+

152

Si₂^-

silcon diatomic anion

si2-

153

Si₂⁺

silcon diatomic cation

si2+

154

GeC

Germanium monocarbide

gec

155

Ge₂

Germanium diatomic

ge2

156

C₂H⁺

Ethynyl cation

c2h+

157

ZnCH₂

Zinc methylene

znch2

158

CCH₂

vinylidene

159

Si₂H₂

disilyne

si2h2

160

CuCH₃

monomethyl copper

cuch3

161

ZnCH₃

Zinc monomethyl

znch3

162

CH₃CH

methylmethylene

ch3ch

163

CH₂SiH₂

silaethylene

ch2sih2

164

C₂H₅⁺

Ethyl cation

c2h5+

165

C₂H₆⁺

ethane cation

c2h6+

166

CH₃SiH₃

methyl silane

ch3sih3

167

GeH₃CH₃

methyl germane

geh3ch3

168

C₂H₇⁺

Ethane, protonated

c2h7+

169

LiN

Lithium Nitride

lin

170

LiN⁺

Lithium Nitride cation

lin+

171

BeN^-

Beryllium mononitride anion

ben-

172

BN^-

boron nitride anion

bn-

173

AlN^-

aluminum mononitride anion

aln-

174

AlN⁺

aluminum mononitride cation

aln+

175

BN⁺

boron nitride cation

bn+

176

AlN

Aluminum nitride

aln

177

CN⁺

Cyano cation

cn+

178

Carbon monophosphide

179

CP^-

carbon monophosphide anion

cp-

180

CP⁺

carbon monophosphide cation

cp+

181

SiN

Silicon nitride

sin

182

SiN^-

silicon mononitride anion

sin-

183

SiN⁺

silicon mononitride cation

sin+

184

SiP^-

Silicon monophosphide anion

sip-

185

SiP⁺

Silicon monophosphide cation

sip+

186

TiN

Titanium mononitride

tin

187

Phosphorus mononitride

188

PN^-

phosphorus nitride anion

pn-

189

PN⁺

phosphorus nitride cation

pn+

190

P₂^-

phosphorus diatomic anion

p2-

191

P₂⁺

phosphorus diatomic cation

p2+

192

SbN

Antimony nitride

sbn

193

As₂

Arsenic diatomic

as2

194

HNB

hydrogen nitrogen boron

hnb

195

HNC

hydrogen isocyanide

hnc

196

HCN^-

Hydrogen cyanide anion

hcn-

197

HCP

Phosphaethyne

hcp

198

HCP⁺

Phosphaethyne cation

hcp+

199

NNH

Dinitrogen monohydride

nnh

200

HPO

Hydrogen phosphorus oxide

hpo

201

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

202

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

203

H₂CN⁺

hydrocyanonium cation

h2cn+

204

HCNH⁺

N-protonated HCN

hcnh+

205

H₂NN

Isodiazene

h2nn

206

P₂H₄

Diphosphine

p2h4

207

CH₃PH₂

Methyl phosphine

ch3ph2

208

CH₃NH₃⁺

protonated methylamine

ch3nh3+

209

LiO^-

lithium oxide anion

lio-

210

LiO⁺

lithium oxide cation

lio+

211

NaO^-

sodium oxide anion

nao-

212

NaO⁺

sodium oxide cation

nao+

213

Potassium monoxide

214

KO⁺

Potassium monoxide cation

ko+

215

CuO

Copper Monoxide

cuo

216

LiSe

Lithium monoselenide

lise

217

BeO^-

Beryllium monoxide anion

beo-

218

BeS

beryllium sulfide

bes

219

MgO

magnesium oxide

mgo

220

MgO^-

magnesium oxide anion

mgo-

221

MgO⁺

magnesium oxide cation

mgo+

222

CaO

Calcium monoxide

cao

223

MgS

magnesium sulfide

mgs

224

MgS^-

magnesium sulfide anion

mgs-

225

MgS⁺

magnesium sulfide cation

mgs+

226

CaS

Calcium sulfide

cas

227

ZnO

zinc monoxide

zno

228

ZnS

Zinc sulfide

zns

229

BeS^-

Beryllium monosulfide anion

bes-

230

BeS⁺

Beryllium monosulfide cation

bes+

231

BO^-

boron monoxide anion

bo-

232

AlO

Aluminum monoxide

alo

233

AlO^-

Aluminum monoxide anion

alo-

234

AlO⁺

aluminum monoxide cation

alo+

235

boron sulfide

236

BS^-

boron monosulfide anion

bs-

237

BS⁺

boron monosulfide cation

bs+

238

AlS

Aluminum sulfide

als

239

AlS^-

aluminum monosulfide anion

als-

240

AlS⁺

aluminum monosulfide cation

als+

241

GaS

Gallium monosulfide

gas

242

BO⁺

boron monoxide cation

bo+

243

carbon monosulfide

244

CS^-

carbon monosulfide anion

cs-

245

CS⁺

carbon monosulfide cation

cs+

246

SiO

Silicon monoxide

sio

247

SiO^-

silicon monoxide anion

sio-

248

SiO⁺

silicon monoxide cation

sio+

249

SiS

silicon monosulfide

sis

250

SiS^-

silicon monosulfide anion

sis-

251

SiS⁺

silicon monosulfide cation

sis+

252

CSe

Carbon monoselenide

cse

253

CSe^-

Carbon monoselenide anion

cse-

254

CSe⁺

Carbon monoselenide cation

cse+

255

GeSe

Germanium monoselenide

gese

256

NS⁺

nitrogen sulfide cation

ns+

257

PO^-

phosphorus monoxide anion

po-

258

PO⁺

phosphorus monoxide cation

po+

259

PS^-

phosphorus monosulfide anion

ps-

260

PS⁺

phosphorus monosulfide cation

ps+

261

AsO

Arsenic monoxide

aso

262

O₂^--

dioxygen dianion

o2--

263

SO^-

sulfur monoxide anion

so-

264

S₂^-

sulfur diatomic anion

s2-

265

S₂⁺

sulfur diatomic cation

s2+

266

SeO^-

selenium monoxide anion

seo-

267

SeO⁺

selenium monoxide cation

seo+

268

SeS

Selenium monosulfide

ses

269

SeS^-

selenium monosulfide anion

ses-

270

SeS⁺

selenium monosulfide cation

ses+

271

TeO

Tellurium monoxide

teo

272

Se₂

Selenium diatomic

se2

273

Se₂^-

selenium diatomic anion

se2-

274

Se₂⁺

selenium diatomic cation

se2+

275

Te₂

Tellurium diatomic

te2

276

NaOH

sodium hydroxide

naoh

277

KOH

Potassium hydroxide

koh

278

MgOH

magnesium hydroxide

mgoh

279

CaOH

Calcium monohydroxide

caoh

280

HBS

hydrogen boron sulfide

hbs

281

HCO

Formyl radical

hco

282

HCO⁺

Formyl cation

hco+

283

HCS

Thioformyl radical

hcs

284

HCS^-

Thioformyl anion

hcs-

285

HCS⁺

Thioformyl cation

hcs+

286

HNO

Nitrosyl hydride

hno

287

HNO^-

Nitrosyl hydride anion

hno-

288

HNO⁺

Nitrosyl hydride cation

hno+

289

HNS

Sulfur imide

hns

290

HNS^-

Sulfur imide anion

hns-

291

HO₂^-

Hydroperoxy anion

ho2-

292

H₂CSe

Selenoformaldehyde

h2cse

293

H₂Se₂

hydrogen diselenide

h2se2

294

CH₃O

Methoxy radical

ch3o

295

CH₃S

thiomethoxy

ch3s

296

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

297

CH₃SeH

Methane selenol

ch3seh

298

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

299

H₂ONH₃

Water Ammonia Dimer

h2onh3

300

LiCl^-

lithium chloride anion

licl-

301

LiCl⁺

lithium chloride cation

licl+

302

NaF^-

sodium fluoride anion

naf-

303

Potassium Fluoride

304

NaCl^-

sodium chloride anion

nacl-

305

NaCl⁺

sodium chloride cation

nacl+

306

KCl

Potassium Chloride

kcl

307

CuF

Copper monofluoride

cuf

308

LiBr^-

lithium bromide anion

libr-

309

LiBr⁺

lithium bromide cation

libr+

310

CuCl

Copper monochloride

cucl

311

NaBr

Sodium Bromide

nabr

312

NaBr^-

sodium bromide anion

nabr-

313

NaBr⁺

sodium bromide cation

nabr+

314

KBr

Potassium Bromide

kbr

315

LiI

Lithium Iodide

lii

316

NaI

Sodium Iodide

nai

317

Potassium Iodide

318

LiF^-

lithium fluoride anion

lif-

319

BeF

Beryllium monofluoride

bef

320

BeF⁺

Beryllium monofluoride cation

bef+

321

BeCl

beryllium monochloride

becl

322

MgF

Magnesium monofluoride

mgf

323

MgF^-

magnesium fluoride anion

mgf-

324

CaF

Calcium monofluoride

caf

325

MgCl

magnesium monochloride

mgcl

326

MgCl^-

magnesium monochloride anion

mgcl-

327

MgCl⁺

magnesium monochloride cation

mgcl+

328

CaCl

calcium monochloride

cacl

329

ZnF^-

Zinc monofluoride anion

znf-

330

ZnF⁺

Zinc monofluoride cation

znf+

331

ZnCl

Zinc monochloride

zncl

332

CaBr

Calcium monobromide

cabr

333

BeCl^-

beryllium monochloride anion

becl-

334

BeCl⁺

beryllium monochloride cation

becl+

335

BF^-

Boron monofluoride anion

bf-

336

BF⁺

Boron monofluoride cation

bf+

337

AlF

Aluminum monofluoride

alf

338

AlF^-

Aluminum monofluoride anion

alf-

339

AlF⁺

Aluminum monofluoride cation

alf+

340

BCl

boron monochloride

bcl

341

BCl^-

boron monochloride anion

bcl-

342

BCl⁺

boron monochloride cation

bcl+

343

AlCl^-

aluminum monochloride anion

alcl-

344

AlCl⁺

aluminum monochloride cation

alcl+

345

AlI

Aluminum monoiodide

ali

346

GaBr

Gallium monobromide

gabr

347

CF^-

carbon monofluoride anion

cf-

348

CF⁺

carbon monofluoride cation

cf+

349

CCl

carbon monochloride

ccl

350

CCl^-

carbon monochloride anion

ccl-

351

CCl⁺

carbon monochloride cation

ccl+

352

SiCl

Clorosilylidyne

sicl

353

SiCl^-

silicon monochloride anion

sicl-

354

SiCl⁺

silicon monochloride cation

sicl+

355

GeF

Germanium monofluoride

gef

356

GeCl

Germanium monochloride

gecl

357

nitrogen fluoride

358

NF^-

nitrogen monofluorine anion

nf-

359

NF⁺

nitrogen monofluoirde cation

nf+

360

NCl^-

nitrogen monochloride anion

ncl-

361

NCl⁺

nitrogen monochloride cation

ncl+

362

phosphorus monofluoride

363

PF^-

phosphorus monofluoride anion

pf-

364

PF⁺

phosphorus monofluoride cation

pf+

365

PCl

phosphorus chloride

pcl

366

PCl^-

phosphorus monochloride anion

pcl-

367

PCl⁺

phosphorus monochloride cation

pcl+

368

SbF

Antimony monofluoride

sbf

369

SbCl

Antimony monochloride

sbcl

370

FO^-

flourine oxide anion

fo-

371

FO⁺

fluorine monoxide cation

fo+

372

ClO

Monochlorine monoxide

clo

373

ClO^-

chlorine monoxide anion

clo-

374

ClO⁺

chlorine monoxide cation

clo+

375

SF^-

sulfur monofluoride anion

sf-

376

SF⁺

sulfur monofluoride cation

sf+

377

SCl^-

sulfur monochloride anion

scl-

378

SCl⁺

sulfur monochloride cation

scl+

379

BrO⁺

Bromine monoxide cation

bro+

380

SBr

Sulfur monobromide radical

sbr

381

SBr⁺

Sulfur monobromide cation

sbr+

382

Iodine monoxide

383

SeBr

Selenium monobromide

sebr

384

ClF^-

clorine monofluoride anion

clf-

385

BrF^-

bromine fluoride anion

brf-

386

BrF⁺

bromine fluoride cation

brf+

387

BrCl^-

bromine chloride anion

brcl-

388

BrCl⁺

bromine chloride cation

brcl+

389

Iodine monofluoride

390

ICl

Iodine monochloride

icl

391

IBr

Iodine monobromide

ibr

392

I₂

Iodine diatomic

393

I₂⁺

Iodine diatomic cation

i2+

394

HSiF

fluorosilylene

hsif

395

HSiCl

Chlorosilylene

hsicl

396

HSiBr

monobromosilylene

hsibr

397

CHBr

bromomethylene

chbr

398

HOF

Hypofluorous acid

hfo

399

DOCl

Hypochlorous acid-d

docl

400

HOI

Hypoiodous acid

hoi

401

FHF

Hydrogen difluoride

fhf

402

FHF^-

Hydrogen difluoride anion

fhf-

403

NH₂F

monofluoroamine

nh2f

404

H₂F₂

Hydrogen fluoride dimer

h2f2

405

CH₃Cl⁺

Methyl chloride cation

ch3cl+

406

SiH₃F

monofluorosilane

sih3f

407

GeH₃F

monofluorogermane

geh3f

408

GeH₃Cl

monochlorogermane

geh3cl

409

SiH₃Br

bromosilane

sih3br

410

CH₃I

methyl iodide

ch3i

411

SiH₃I

Silyl Iodide

sih3i

412

Ne₂

Neon diatomic

ne2

413

C₃⁺

carbon trimer cation

c3+

414

SiC₂

Silicon dicarbide

sic2

415

C₃H₃

Propargyl radical

propargyl

416

C₃H₃^-

Propargyl anion

c3h3-

417

C₃H₃⁺

cyclopropenyl cation

cpr+

418

C₃H₃⁺

Propargyl cation

c3h3+

419

CH₂CCH₂

allene

420

C₃H₅⁺

Allyl cation

allyl+

421

Zn(CH₃)₂

dimethyl zinc

dmz

422

SiH₂(CH₃)₂

dimethylsilane

dms

423

KCN

Potassium cyanide

kcn

424

CuCN

Copper cyanide

cucn

425

AlCN

Aluminum monocyanide

alcn

426

AlNC

Aluminum isocyanide

alnc

427

CNN

Diazocarbene

cnn

428

N₃^-

azide anion

n3-

429

HCNN

diazomethyl radical

hcnn

430

HN₃

hydrogen azide

hn3

431

CH₂N₂

diazirine

ch2n2

432

CH₂NN

diazomethane

ch2nn

433

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

434

CH₃CN⁺

Acetonitrile cation

ch3cn+

435

CH₃NC

methyl isocyanide

ch3nc

436

NHCHNH₂

aminomethanimine

cn2h4

437

C₂H₅N

Aziridine

c2h5n

438

CH₂CHNH₂

aminoethene

439

CH₂NCH₃

N-methylmethanimine

nmm

440

NH₂BHNH₂

diaminoborane

nh2bhnh2

441

CH₃NHCH₃

Dimethylamine

ch3nhch3

442

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

443

Li₂O⁺

dilithium oxide cation

li2o+

444

LiO₂

Lithium dioxide

lio2

445

CNO^-

fulminate

cno-

446

NCO^-

cyanate

nco-

447

SCN

thiocyanato radical

scn

448

SCN^-

thiocyanide anion

scn-

449

BO₂

Boron dioxide

bo2

450

BO₂^-

Boron dioxide anion

bo2-

451

BO₂⁺

Boron dioxide cation

bo2+

452

N₂O⁺

Nitrous oxide cation

n2o+

453

CO₂^-

Carbon dioxide anion

co2-

454

OCS⁺

Carbonyl sulfide cation

cos+

455

SiO₂

silicon dioxide

sio2

456

CS₂⁺

Carbon disulfide cation

cs2+

457

GeO₂

Germanium dioxide

geo2

458

SCTe

Carbon sulfide Telluride

scte

459

NO₂^-

Nitrogen dioxide anion

no2-

460

PO₂

Phosphorus dioxide

po2

461

PO₂^-

Phosphorus dioxide anion

po2-

462

PO₂⁺

Phosphorus dioxide cation

po2+

463

O₃^-

Ozone anion

o3-

464

O₃⁺

Ozone cation

o3+

465

SO₂^-

Sulfur dioxide anion

so2-

466

SO₂⁺

Sulfur dioxide cation

so2+

467

SSO

Disulfur monoxide

sso

468

S₃^-

Sulfur trimer anion

s3-

469

TeO₂

Tellurium Dioxide

teo2

470

CS₂H⁺

Carbon disulfide, protonated

cs2h+

471

HNCO

Isocyanic acid

hnco

472

HOCN

cyanic acid

hocn

473

HCO₂^-

formate anion

hco2-

474

HNNO

nitrosoazane

hnno

475

HOCO⁺

Hydrocarboxyl cation

hoco+

476

HNO₂

Nitrous acid

hno2

477

HNO₂⁺

nitrous acid cation

hno2+

478

CH₂CO⁺

Ketene cation

ch2co+

479

HCCOH

ethynol

hccoh

480

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

481

CH₂O₂

Dioxirane

diox

482

CH₂CHO

Vinyloxy radical

ch2cho

483

CH₃CO

Acetyl radical

ch3co

484

CH₃CO^-

Acetyl anion

ch3co-

485

CH₃CO⁺

acetyl cation

ch3co+

486

CH₂OOH

CH2OOH radical

ch2ooh

487

CH₃OO

methylperoxy radical

ch3oo

488

CH₃OO^-

methylperoxy anion

ch3oo-

489

CH₃OO⁺

methylperoxy cation

ch3oo+

490

CH₂CHOH

ethenol

ch2choh

491

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

492

CH₃OOH

Methyl peroxide

ch3ooh

493

H₂OH₂CO

water formaldehyde dimer

h2oh2co

494

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

495

CH₃CH₂O

Ethoxy radical

ethoxy

496

CH₃OCH₂

methoxymethyl radical

ch3och2

497

CH₃CH₂OH

Ethanol

etoh

498

CH₃OCH₃

Dimethyl ether

meome

499

CH₃SCH₃

Dimethyl sulfide

mesme

500

CH₃OHH₂O

methanol water dimer

ch3ohh2o

501

H₂OCH₃OH

water methanol dimer

h2och3oh

502

ZnF₂

Zinc difluoride

znf2

503

FCN

Cyanogen fluoride

fcn

504

ClCN

chlorocyanogen

clcn

505

ICN

Cyanogen iodide

icn

506

FBO

Boron monofluoride monoxide

fbo

507

MgCl₂

Magnesium dichloride

mgcl2

508

CaCl₂

Calcium Chloride

cacl2

509

ZnCl₂

Zinc dichloride

zncl2

510

BeBr₂

Beryllium bromide

bebr2

511

CaBr₂

Calcium dibromide

cabr2

512

CaF₂

Calcium difluoride

caf2

513

FNO

Nitrosyl fluoride

fno

514

ClNO

Nitrosyl chloride

clno

515

BrNO

Nitrosyl bromide

brno

516

INO

Nitrosyl iodide

ino

517

CF₂^-

Difluoromethylene anion

cf2-

518

CF₂⁺

Difluoromethylene cation

cf2+

519

SiF₂

Silicon difluoride

sif2

520

CCl₂

dichloromethylene

ccl2

521

CCl₂^-

dichloromethylene anion

ccl2-

522

CCl₂⁺

dichloromethylene cation

ccl2+

523

SiCl₂

Dichlorosilylene

sicl2

524

GeCl₂

Germanium dichloride

gecl2

525

FOO

Dioxygen monofluoride radical

foo

526

FOO⁺

Fluorine dioxide cation

foo+

527

ClOO

chloroperoxy radical

cloo

528

ClOO⁺

chloroperoxy cation

cloo+

529

OClO

Chlorine dioxide

oclo

530

OClO⁺

Chlorine dioxide cation

oclo+

531

ClS₂

Sulfur chloride

cls2

532

NF₂

Difluoroamino radical

nf2

533

NF₂⁺

Difluoroamino cation

nf2+

534

PF₂⁺

Phosphorus difluoride cation

pf2+

535

F₂O

Difluorine monoxide

f2o

536

SF₂⁺

sulfur difluoride cation

sf2+

537

Cl₂O

Dichlorine monoxide

cl2o

538

SeF₂

Selenium difluoride

sef2

539

BrOCl

Bromine hypochlorite

brocl

540

SeCl₂

Selenium Dichloride

secl2

541

SBr₂

Sulfur dibromide

sbr2

542

SeBr₂

Selenium dibromide

sebr2

543

BrOBr

Bromine oxide

brobr

544

Br₃^-

tribromide anion

br3-

545

I₃^-

triiodide

i3-

546

HCCF

Fluoroacetylene

hccf

547

HCCF⁺

fluoroacetylene cation

hccf+

548

HFCO

formyl fluoride

hfco

549

COHCl

Formyl chloride

cohcl

550

COHBr

Formyl bromide

cohbr

551

BHF₂

Difluoroborane

bhf2

552

BHCl₂

Borane, dichloro-

bhcl2

553

CHF₂

difluoromethyl radical

chf2

554

HOClO

Chlorous acid

hoclo

555

CH₂F₂

Methane, difluoro-

ch2f2

556

CH₂FCl

fluorochloromethane

ch2fcl

557

CH₂FI

fluoroiodomethane

ch2fi

558

CH₂ClI

chloroiodomethane

ch2cli

559

CH₂BrI

bromoiodomethane

ch2bri

560

CH₂I₂

Diiodomethane

ch2i2

561

CH₂CHF

Ethene, fluoro-

ch2chf

562

CH₂CHF⁺

fluoroethene cation

ch2chf+

563

C₂H₃Cl

Ethene, chloro-

ch2chcl

564

C₂H₃Br

vinyl bromide

c2h3br

565

C₂H₃I

Vinyl iodide

c2h3i

566

CH₃OCl

methyl hypochlorite

ch3ocl

567

C₂H₅F

fluoroethane

c2h5f

568

CH₃CH₂Cl

Ethyl chloride

c2h5cl

569

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

570

C₂H₅Br

Ethyl bromide

etbr

571

C₂H₅I

Ethyl iodide

c2h5i

572

XeF₂

Xenon difluoride

xef2

573

C₄⁺

Carbon tetramer cation

c4+

574

C₂H₃CCH

1-Buten-3-yne

c2h3cch

575

H₂CCCCH₂

Butatriene

h2cccch2

576

C₄H₆

Cyclobutene

c822355

577

C₄H₆

Methylenecyclopropane

c6142730

578

CH₂CCHCH₃

1,2-Butadiene

butad12

579

CH₃CCCH₃

2-Butyne

c503173

580

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

581

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

582

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

583

B(CH₃)₃

trimethylborane

bme3

584

Al(CH₃)₃

trimethyl aluminum

tma

585

C(CH₃)₃

Tert-butyl radical

tbutyl

586

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

587

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

588

CH₃CH(CH₃)CH₃

Isobutane

isobutane

589

SiH(CH₃)₃

trimethylsilane

trimsi

590

C₂N₂⁺

Cyanogen cation

c2n2+

591

P₄

Phosphorus tetramer

592

HCCCN

Cyanoacetylene

hcccn

593

C₃H₃N

acrylonitrile

ch2chcn

594

C₂H₅CN

ethyl cyanide

c2h5cn

595

CH₅N₃

Guanidine

guanidine

596

CH₆N₃⁺

guanidinium

ch6n3+

597

C₃H₇N

Cyclopropylamine

cpram

598

C₃H₇N

Azetidine

azet

599

C₂H₈N₂

Ethylenediamine

ethdiam

600

CH₃NHNHCH₃

dimethyl hydrazine

dmh

601

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

602

N(CH₃)₃

Trimethylamine

trimeam

603

As(CH₃)₃

trimethyl arsine

tmas

604

Li₂O₂

dilithium dioxide

li2o2

605

Na₂O₂

disodium dioxide

na2o2

606

K₂O₂

dipotassium dioxide

k2o2

607

B₂O₂

Diboron dioxide

b2o2

608

CO₃^--

carbonate

co3--

609

NO₃

Nitrogen trioxide

no3

610

SO₃^-

Sulfur trioxide anion

so3-

611

SO₃^--

Sulfate dianion

so3--

612

SO₃⁺

Sulfur trioxide cation

so3+

613

TeO₃

Tellurium trioxide

teo3

614

HCO₃^-

bicarbonate anion

hco3-

615

HNO₃

Nitric acid

hno3

616

HSO₃

Hydroxysulfonyl radical

hso3

617

C₂H₂CO

cyclopropenone

c2h2co

618

HCCCHO

2-propynal

hcccho

619

C₂H₂O₂

Ethanedial

c2h2o2

620

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

621

H₂CO₃

Carbonic acid

h2co3

622

H₂CS₃

thiocarbonic acid

h2cs3

623

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

624

C₂H₃NO

Nitrosoethylene

c2h3no

625

CH₃COO^-

acetate anion

ch3coo-

626

CH₃ONO

Methyl nitrite

ch3ono

627

H₃BO₃

Boric acid

h3bo3

628

H₃CO₃⁺

carbonic acid, protonated

h3co3+

629

C₃H₄O

2-Propyn-1-ol

c107197

630

C₃H₄O

allenol

c9000071

631

C₃H₄O

Cyclopropanone

cpone

632

C₃H₄O

Methylketene

c6004440

633

CH₂CHCHO

Acrolein

c3h4o

634

NH₂CONH₂⁺

Urea cation

urea+

635

NH₂CSNH₂

Thiourea

thiourea

636

C₂H₄O₂

1,3-dioxetane

c2h4o2

637

CH₃COOH

Acetic acid

ch3cooh

638

CH₃OCHO

methyl formate

ch3ocho

639

CHOCH₂OH

hydroxy acetaldehyde

haa

640

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

641

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

642

HCOOHH₂O

Formic acid water dimer

hcoohh2o

643

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

644

CH₃CONH₂

Acetamide

acetamide

645

C₂H₅OO

ethylperoxy radical

c2h5oo

646

C₃H₆O

Propylene oxide

prox

647

CH₃COCH₃

Acetone

acetone

648

C₃H₆S

Thietane

thietane

649

C₃H₆S

Thiirane, methyl-

methiirane

650

C₂H₆O₂

1,2-Ethanediol

ethdiol

651

CH₃OOCH₃

dimethylperoxide

dmp

652

CH₃SOCH₃

Dimethyl sulfoxide

dmso

653

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

654

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

655

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

656

C₃H₇OH

1-Propanol

proh

657

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

658

C₃H₇SH

1-Propanethiol

prsh

659

CH₃CHSHCH₃

2-Propanethiol

isoprsh

660

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

661

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

662

Na₂F₂

Sodium Fluoride Dimer

na2f2

663

Na₂Cl₂

Disodium dichloride

na2cl2

664

C₂F₂

difluoroacetylene

c2f2

665

C₂Cl₂

dichloroacetylene

c2cl2

666

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

667

ClNO₂

Nitryl chloride

clno2

668

ClONO

chlorine nitrite

clono

669

BrONO

Bromine nitrite

brono

670

N₂F₂

(Z)-Difluorodiazene

n2f2_z

671

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

672

CF₂O

Carbonic difluoride

f2co

673

COFCl

Carbonic chloride fluoride

cofcl

674

CCl₂O

Phosgene

cl2co

675

COBr₂

Carbonic dibromide

cobr2

676

BF₃^-

Borane, trifluoro- anion

bf3-

677

BClF₂

Chlorodifluoroborane

bclf2

678

AlF₂Cl

Aluminum chloride difluoride

alclf2

679

ScF₃

Scandium trifluoride

ScF3

680

AlFCl₂

Aluminum dichloride fluoride

alcl2f

681

AlCl₃

Aluminum trichloride

alcl3

682

AlBr₃

Aluminum Bromide

albr3

683

ClO₃

Chlorine trioxide

clo3

684

ClO₃^-

chlorate anion

clo3-

685

BrO₃^-

Bromate anion

bro3-

686

CF₃

Trifluoromethyl radical

cf3

687

CCl₃

Trichloromethyl radical

ccl3

688

CCl₃^-

Trichloromethyl anion

ccl3-

689

CCl₃⁺

Trichloromethyl cation

ccl3+

690

SiCl₃

trichlorosilyl radical

sicl3

691

SiCl₃⁺

trichlorosilyl cation

sicl3+

692

FOOF

Perfluoroperoxide

foof

693

FSSF

Difluorodisulfane

fssf

694

S₂F₂

Thio-thionyl fluoride

s2f2

695

SOCl₂

thionyl chloride

socl2

696

SeOCl₂

selenium oxychloride

seocl2

697

NF₃

Nitrogen trifluoride

nf3

698

NF₃^-

Nitrogen trifluoride anion

nf3-

699

NF₃⁺

Nitrogen trifluoride cation

nf3+

700

PF₃

Phosphorus trifluoride

pf3

701

AsF₃

Arsenic trifluoride

asf3

702

PCl₃

Phosphorus trichloride

pcl3

703

SbF₃

Antimony Trifluoride

sbf3

704

SbCl₃

Antimony Trichloride

sbcl3

705

NBr₃

Nitrogen Tribromide

nbr3

706

PBr₃

Phosphorus tribromide

pbr3

707

AsBr₃

Arsenic tribromide

asbr3

708

NI₃

Nitrogen triiodide

ni3

709

PI₃

Phosphorus triiodide

pi3

710

ClSSCl

Disulfur dichloride

s2cl2

711

BrF₃

Bromine trifluoride

brf3

712

IF₃

iodone trifluoride

if3

713

CHF₃

Methane, trifluoro-

chf3

714

CHF₂Cl

difluorochloromethane

chf2cl

715

CHFCl₂

fluorodichloromethane

chfcl2

716

CHCl₃

Chloroform

chcl3

717

SiHCl₃

Trichlorosilane

sihcl3

718

CHBrCl₂

Methane, bromodichloro-

chbrcl2

719

CHF₂I

difluoroiodomethane

chf2i

720

CHFClI

fluorochloroiodomethane

chfcli

721

CHCl₂I

dichloroiodomethane

chcl2i

722

CHClBr₂

Methane, dibromochloro-

chclbr2

723

CHBr₃

bromoform

chbr3

724

CHI₃

Iodoform

chi3

725

C₂H₂F₂

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

c2h2f2e

726

C₂H₂F₂

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

c2h2f2z

727

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

728

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

729

CHClCHCl

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

chclchcle

730

CHClCHCl

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

chclchclz

731

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

732

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

733

CH₃COF

Acetyl fluoride

ch3cof

734

CH₂ClCHO

chloroacetaldehyde

ch2clcho

735

CH₃COCl

Acetyl Chloride

ch3cocl

736

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

737

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

738

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

739

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

740

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

741

CH₂CFCH₃

2-fluoropropene

2fpro

742

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

743

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

744

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

745

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

746

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

747

CH₃CH₂CH₂Br

n-propyl bromide

prbr

748

CH₃CHBrCH₃

i-propyl bromide

iprbr

749

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

750

C₅H₅

cyclopentadienyl radical

c5h5

751

C₅H₅^-

cylopentadienyl anion

c5h5-

752

C₅H₆

1,3-Cyclopentadiene

c542927

753

C₅H₆

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

c78808

754

C₅H₆

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

c2004695

755

C₅H₆

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

c1574409

756

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

757

C₅H₆

Cyclopropylacetylene

c6746947

758

C₅H₇

1,3-pentadienyl radical

pdyl

759

C₅H₇

cyclopentenyl radical

cpyl

760

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

761

C₅H₈

1,2-Pentadiene

c591957

762

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

763

C₅H₈

1,3-Pentadiene, (E)-

c2004708

764

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

765

C₅H₈

1,4-Pentadiene

c591935

766

C₅H₈

1-pentyne

a1pentyne

767

C₅H₈

2,3-Pentadiene

c591968

768

C₅H₈

Cyclobutane, methylene-

c1120565

769

C₅H₈

Cyclopentene

c142290

770

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

771

C₅H₁₀

1-Butene, 2-methyl-

c563462

772

C₅H₁₀

2-Butene, 2-methyl-

c513359

773

C₅H₁₀

2-Pentene, (E)-

c646048

774

C₅H₁₀

2-Pentene, (Z)-

c627203

775

C₅H₁₀

Cyclopentane

c287923

776

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

777

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

778

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

779

C₅H₁₂

Butane, 2-methyl-

buta2

780

C₅H₁₂

Pentane

pentane

781

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

782

Si(CH₃)₄

tetramethylsilane

tms

783

N₂O₃

Dinitrogen trioxide

n2o3

784

C₃H₂N₂

Malononitrile

c3h2n2

785

C₂H₃N₃

1H-1,2,4-Triazole

c288880

786

C₃H₄N₂

1H-Pyrazole

1hpyraz

787

C₄H₅N

(E)-2-Butenenitrile

c627269

788

C₄H₅N

(Z)-2-Butenenitrile

c1190767

789

C₄H₅N

2H-pyrrole

pyrrole2

790

C₄H₅N

3H-pyrrole

pyrrole3

791

C₄H₅N

Cyclopropanecarbonitrile

c5500210

792

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

793

C₃H₆N₂

3-Aminopropionitrile

c151188

794

C₅H₈

Bicyclo[2.1.0]pentane

c185944

795

C₅H₈

Spiropentane

c157404

796

C₄H₉N

Cyclobutylamine

cbam

797

C₄H₉N

Pyrrolidine

pyrrolidine

798

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

799

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

800

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

801

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

802

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

803

NH(C₂H₅)₂

diethylamine

dea

804

C₃O₂⁺

Carbon suboxide cation

c3o2+

805

B₂O₃

diboron trioxide

b2o3

806

CaCO₃

Calcium Carbonate

caco3

807

PO₄^---

phosphate

po4---

808

SO₄^--

sulfate

so4--

809

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

810

CHOCOOH

oxo acetic acid

oaa

811

H₂SO₄

Sulfuric acid

h2so4

812

H₂SeO₄

Selenic acid

h2seo4

813

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

814

CH₃NO₃

Methyl nitrate

ch3no3

815

H₃PO₄

Phosphoric Acid

h3po4

816

C₄H₄O

Furan

furan

817

C₄H₄O⁺

Furan cation

furan+

818

C₄H₄S

Thiophene

furans

819

C₃H₄O₂

β–Propiolactone

beta

820

C₃H₄O₂

2-Propenoic acid

propenoic2

821

C₃H₄O₂

propanedial

822

C₃H₄O₂

propenalol

823

HOCHCCHOH

allenediol

aldiol

824

C₂H₄O₃

trioxolane124

triox

825

HOCH₂COOH

Hydroxyacetic acid

hac

826

CH₂CHCONH₂

Acrylamide

c79061

827

CH₅N₃S

Hydrazinecarbothioamide

c79196

828

H₂NCH₂COOH

Glycine

glycine

829

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

830

C₄H₆O

cis-2-butenal

butenal2c

831

C₄H₆O

Cyclobutanone

cbutone

832

C₄H₆O

Furan, 2,3-dihydro-

furan23h

833

C₄H₆O

Furan, 2,5-dihydro-

furan25h

834

CHOCHCHCH₃

2-Butenal

butenal2

835

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

836

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

837

C₂H₆N₂O

Urea, methyl-

c598505

838

C₃H₆O₂

1,3-Dioxolane

dioxolane

839

CH₃CH₂COOH

Propanoic Acid

propanoic

840

CH₃COOCH₃

methyl acetate

aame

841

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

842

C₃H₇NO

dimethylformamide

dmf

843

C₃H₇NO

Propanamide

propanam

844

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

845

C₄H₈O

Cyclobutanol

c2919235

846

C₄H₈O

Furan, tetrahydro-

thf

847

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

848

CH₃COCH₂CH₃

2-Butanone

buta2one

849

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

850

CHOCH₂CH₂CH₃

Butanal

butanal

851

C₃H₈O₂

1,3-Propanediol

c504632

852

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

853

C₃H₈O₂

Methane, dimethoxy-

c109875

854

C₃H₈O₂

Propylene glycol

c57556

855

C₃H₈S₂

1,3-Propanedithiol

c109808

856

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

857

C₄H₁₀O

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

butanol2

858

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

859

C₄H₁₀O

Ethoxy ethane

etoet

860

C₄H₁₀O

Propane, 2-methoxy-

c598538

861

C₄H₁₀O⁺

1-Butanol cation

butanol1+

862

C₂H₅SC₂H₅

Diethyl sulfide

etset

863

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

864

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

865

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

866

FNO₃

Fluorine nitrate

fno3

867

ClONO₂

Chlorine nitrate

clono2

868

TiCl₄

Titanium tetrachloride

ticl4

869

ClO₄^-

perchlorate anion

clo4-

870

BF₄^-

tetrafluoroboron anion

bf4-

871

ClFO₃

Perchloryl fluoride

clfo3

872

SO₂F₂

Sulfuryl fluoride

so2f2

873

SO₂Cl₂

Sulfuryl chloride

so2cl2

874

F₃NO

Nitrogen trifluoride oxide

f3no

875

F₃PO

Phosphoryl fluoride

pf3o

876

Cl₃PO

Phosphoryl chloride

pcl3o

877

CF₄

Carbon tetrafluoride

cf4

878

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

879

SiF₄

Silicon tetrafluoride

sif4

880

CF₂Cl₂

difluorodichloromethane

cf2cl2

881

CFCl₃

Trichloromonofluoromethane

cfcl3

882

GeF₄

Germanium tetrafluoride

gef4

883

CCl₄

Carbon tetrachloride

ccl4

884

CCl₄⁺

Carbon tetrachloride cation

ccl4+

885

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

886

SiCl₄

Silane, tetrachloro-

sicl4

887

CF₃I

trifluoroiodomethane

cf3i

888

CBrCl₃

Methane, bromotrichloro-

cbrcl3

889

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

890

GeCl₄

Germanium Tetrachloride

gecl4

891

CCl₃I

trichloroiodomethane

ccl3i

892

CFBr₃

fluorotribromomethane

cfbr3

893

CFClBrI

fluorochlorobromoiodomethane

cfclbri

894

CF₂I₂

difluorodiiodomethane

cf2i2

895

CBr₄

Carbon tetrabromide

cbr4

896

CCl₂I₂

dichlorodiiodomethane

ccl2i2

897

SiBr₄

Silicon tetrabromide

sibr4

898

CBr₃I

tribromoiododmethane

cbr3i

899

GeBr₄

Germanium tetrabromide

gebr4

900

CI₄

tetraiodomethane

ci4

901

SiI₄

silicon tetraiodide

sii4

902

SCl₄

Sulfur tetrachloride

scl4

903

C₂HF₃

Trifluoroethylene

c2hf3

904

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

905

CHClCCl₂

Trichloroethylene

chclccl2

906

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

907

HClO₄

perchloric acid

hclo4

908

HSO₃F

Fluorosulfonic acid

hso3f

909

CHClCCHCl

1,3-dichloroallene

chclcchcl

910

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

911

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

912

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

913

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

914

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

915

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

916

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

917

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

918

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

919

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

920

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

921

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

922

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

923

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

924

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

925

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

926

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

927

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

928

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

929

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

930

CH₃CClCHCH₃

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

bute2cl2e

931

CH₃CClCHCH₃

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

bute2cl2z

932

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

933

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

934

C₄H₉F

1-fluorobutane

butaf1

935

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

936

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

937

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

938

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

939

XeF₄

Xenon tetrafluoride

xef4

940

C₆H₄

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

c6h4e

941

C₆H₄

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

c6h4z

942

C₆H₄

Benzyne

benzyne

943

C₆H₅

phenyl

944

C₆H₆

2,4-Hexadiyne

hexadiyne

945

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

946

C₆H₆

Benzene

benzene

947

C₆H₆⁺

Benzene cation

c6h6+

948

C₆H₈

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

c821078

949

C₆H₈

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

hexatri135

950

C₆H₈

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

hetr234c

951

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

952

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

953

C₆H₈

3-Methylenecyclopentene

c930267

954

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

955

C₆H₈

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

c30830207

956

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

957

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

958

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

959

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

960

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

961

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

962

C₆H₁₀

1-Hexyne

hexyne1

963

C₆H₁₀

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

hexdi24ee

964

C₆H₁₀

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

hexdi24ez

965

C₆H₁₀

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

hexdi24zz

966

C₆H₁₀

2-Hexyne

c764352

967

C₆H₁₀

cyclohexene

968

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

969

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

970

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

971

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

972

C₆H₁₂

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

dmcb12t

973

C₆H₁₂

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

dmcb13t

974

C₆H₁₂

(E)-2-Hexene

e2hexene

975

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

976

C₆H₁₂

(E)-hex-3-ene

e3hexene

977

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

978

C₆H₁₂

(Z)-hex-2-ene

z2hexene

979

C₆H₁₂

(Z)-hex-3-ene

z3hexene

980

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

981

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

982

C₆H₁₂

3-methylenepentane

c760214

983

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

984

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

985

C₆H₁₂

Cyclohexane

cyclohexane

986

C₆H₁₂

Cyclopentane, methyl-

c96377

987

C₆H₁₂

Ethylcyclobutane

c4806615

988

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

989

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

990

C₆H₁₄

Hexane

hexane

991

C₆H₁₄

Pentane, 2-methyl-

penta2

992

C₆H₁₄

Pentane, 3-methyl-

penta3

993

C₄N₂

2-Butynedinitrile

c4n2

994

C₂H₂N₄

sym-tetrazine

ttz

995

C₃H₃N₃

1,3,5-Triazine

triazine135

996

CH₃N₅

5-Aminotetrazole

c4418615

997

C₄H₄N₂

1,3-Diazine

diazine13

998

C₄H₄N₂

Pyrazine

pyrazine

999

C₄H₄N₂

Pyridazine

pyridazine

1000

C₄H₄N₂

Succinonitrile

c110612

1001

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1002

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1003

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1004

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1005

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1006

C₅H₅N

Pyridine

pyridine

1007

B₃N₃H₆

borazine

1008

C₆H₆

Fulvene

fulvene

1009

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1010

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1011

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1012

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1013

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1014

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1015

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1016

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1017

C₅H₉N

Pentanenitrile

c110598

1018

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1019

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1020

C₅H₁₁N

Cyclopentanamine

cypentam

1021

C₅H₁₁N

Piperidine

piper

1022

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1023

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1024

Li₂CO₃

Lithium Carbonate

li2co3

1025

C₂O₄^--

oxalate anion

c2o4

1026

N₂O₄

Dinitrogen tetroxide

n2o4

1027

C₂H₂O₄

Oxalic Acid

oxalic

1028

C₂H₃NO₃

Oxamic acid

oxamic

1029

C₄H₄O₂

2(5H)-Furanone

furanone

1030

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1031

C₂H₄N₂O₂

Oxalamide

oxalamide

1032

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1033

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1034

C₂H₄O₄

Formic acid dimer

fadimer

1035

C₄H₅NO

3-Methylisoxazole

isox3m

1036

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1037

C₄H₅NS

4-Methylthiazole

c693958

1038

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1039

C₅H₆O

2-methylfuran

furan2m

1040

C₅H₆O

3-Methylfuran

furan3m

1041

C₅H₆S

Thiophene, 2-methyl-

c554143

1042

C₅H₆S

Thiophene, 3-methyl-

c616444

1043

C₄H₆O₂

γ–Butyrolactone

c96480

1044

C₄H₆O₂

2,3-Butanedione

c431038

1045

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1046

C₄H₆O₂

Crotonic Acid

crot

1047

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1048

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1049

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1050

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1051

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1052

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1053

C₄H₆OS

Vinyl sulfoxide

c1115157

1054

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1055

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1056

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1057

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1058

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1059

C₄H₇NO

2-Pyrrolidinone

c616455

1060

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1061

C₄H₇NO

Methacrylamide

c79390

1062

C₄H₇NO

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

c1120645

1063

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1064

C₃H₇ONO

Propyl nitrite

prono

1065

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1066

CH₃CH(NH₂)COOH

Alanine

alanine

1067

CH₃NHCH₂COOH

Sarcosine

sarcosine

1068

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1069

NH₂COOC₂H₅

Urethane

urethane

1070

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1071

C₅H₈O

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

c1487156

1072

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1073

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1074

C₄H₈O₂

1,3-Dioxane

dioxan13

1075

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1076

C₄H₈O₂

1,4-Dioxane

dioxan14

1077

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1078

C₄H₈OS

s-Ethyl thioacetate

c625605

1079

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1080

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1081

C₄H₉NO

Butanamide

c541355

1082

C₄H₉NO

Propanamide, 2-methyl-

c563837

1083

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1084

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1085

C₅H₁₀O

2-Pentanone

mpk

1086

C₅H₁₀O

Cyclopentanol

c96413

1087

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1088

C₅H₁₀O

Pentanal

pal

1089

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1090

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1091

C₅H₁₀S

Cyclopentanethiol

c1679078

1092

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1093

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1094

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1095

C₄H₁₀O₂

1,3-Butanediol

budiol13

1096

C₄H₁₀O₂

1,4-Butanediol

budiol14

1097

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1098

C₄H₁₀OS

Diethyl sulfoxide

c70291

1099

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1100

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1101

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1102

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1103

C₅H₁₂O

1-Pentanol

pentanol1

1104

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1105

C₅H₁₂O

2-Pentanol

peol2

1106

C₅H₁₂O

3-Pentanol

pentan3ol

1107

C₅H₁₂O

Butane, 1-methoxy-

meobu

1108

C₅H₁₂O

Propane, 1-ethoxy-

proet

1109

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1110

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1111

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1112

C₅H₁₂S

1-Pentanethiol

c110667

1113

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1114

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1115

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1116

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1117

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1118

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1119

C₅H₁₂S

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

c6163640

1120

ClCOClCO

Oxalyl chloride

oxcl

1121

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1122

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1123

B₂F₄

Diboron tetrafluoride

b2f4

1124

B₂Cl₄

Diboron tetrachloride

b2cl4

1125

C₂F₄

Tetrafluoroethylene

c2f4

1126

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1127

C₂FCl₃

fluorotrichloroethene

c2fcl3

1128

C₂Cl₄

Tetrachloroethylene

c2cl4

1129

PF₅

Phosphorus pentafluoride

pf5

1130

AsF₅

Arsenic pentafluoride

asf5

1131

PCl₅

Phosphorus pentachloride

pcl5

1132

SF₅

Sulfur pentafluoride

sf5

1133

SbCl₅

Antimony pentachloride

sbcl5

1134

BrF₅

bromine pentafluoride

brf5

1135

ClF₅

chlorinepentafluoride

clf5

1136

IF₅

pentafluoroiodine

if5

1137

CF₃CHO

trifluoroacetaldehyde

cf3cho

1138

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1139

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1140

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1141

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1142

CF₃COOH

trifluoroacetic acid

cf3cooh

1143

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1144

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1145

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1146

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1147

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1148

C₄H₈Cl₂

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

c2211678

1149

C₄H₈Cl₂

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

c4028562

1150

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1151

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1152

C₆H₅CH₂

benzyl radical

benzyl

1153

C₆H₅CH₃

toluene

1154

C₇H₈

cycloheptatriene

cht

1155

C₇H₈

Norbornadiene

norbor

1156

C₇H₈

Quadricyclane

qucy

1157

C₇H₁₂

Norbornane

nor

1158

C₇H₁₆

2-methylhexane

2mhex

1159

C₇H₁₆

3-methylhexane

hex3m

1160

C₇H₁₆

heptane

1161

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1162

C₆H₇N

2-Methylpyridine

1163

C₆H₅NH₂

aniline

1164

C₆H₁₃N

2-Methylpiperidine

pip2m

1165

C₆H₁₃N

cyclohexanamine

cham

1166

C₆H₁₅N

triethylamine

tea

1167

N₂O₅

Dinitrogen pentoxide

n2o5

1168

C₄H₂O₃

Maleic Anhydride

malan

1169

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1170

C₅H₄O₂

furfural

1171

C₆H₅O

phenoxy radical

phenoxy

1172

C₅H₅NO

2(1H)-Pyridinone

c72762006

1173

C₅H₅NO

2(3H)-Pyridinone

c9000048

1174

C₅H₅NO

2(5H)-Pyridinone

c9000037

1175

C₅H₅NO

2-Pyridinol

c109104

1176

C₅H₅NO

3(2H)-Pyridinone

c9000004

1177

C₅H₅NO

3(4H)-Pyridinone

c9000026

1178

C₅H₅NO

3(6H)-Pyridinone

c9000015

1179

C₅H₅NO

3-Pyridinol

c109002

1180

C₅H₅NO

4(1H)-Pryidinone

c9000060

1181

C₅H₅NO

4(3H)-Pryidinone

c9000059

1182

C₅H₅NO

4-Pyridinol

c626642

1183

C₆H₅OH

phenol

1184

C₆H₆O

2,4-Cyclohexadienone

c24599573

1185

C₆H₅SH

Benzenethiol

phsh

1186

HO₂CCHNH₂CH₂OH

Serine

serine

1187

C₅H₈O₂

Acetylacetone

acac

1188

C₄H₈O₂S

Sulfolane

sulfolane

1189

CH(C₂H₃)₃

trivinyl methane

tvm

1190

C₆H₁₀O

cyclohexanone

chexo

1191

C₆H₁₂O

hexanal

c6h12o

1192

C₃H₇OC₃H₇

di-n-propyl ether

propr

1193

CF₃COF

trifluoroacetyl fluoride

cf3cof

1194

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1195

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1196

CF₃CHCl₂

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

cf3chcl2

1197

CHCl₂CClF₂

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

chcl2cclf2

1198

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1199

C₆H₅F

Fluorobenzene

bzf

1200

C₆H₅Cl

chlorobenzene

bzcl

1201

C₆H₅Br

bromobenzene

bzbr

1202

C₈H₆

Calicene

calicene

1203

C₆H₅CCH

phenylacetylene

phac

1204

C₈H₆

benzocyclobutadiene

bcbd

1205

C₈H₆

Pentalene

pentalene

1206

C₆H₅CHCH₂

Styrene

styrene

1207

C₈H₈

cubane

1208

C₈H₈

cyclooctatetraene

cot

1209

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1210

CH₃C₆H₄CH₃

meta-xylene

mxylene

1211

CH₃C₆H₄CH₃

paraxylene

pxylene

1212

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1213

C₈H₁₆

cyclooctane

cyclooct

1214

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1215

C₈H₁₈

Octane

c8h18

1216

C₆H₅CN

phenyl cyanide

phcn

1217

C₆H₁₂N₂

Triethylenediamine

ted

1218

C₄O₄^--

squarate dianion

c4o4--

1219

S₈

Octasulfur

1220

C₆H₄O₂

parabenzoquinone

pbq

1221

C₄H₄N₂O₂

Uracil

uracil

1222

C₆H₅CHO

benzaldehyde

benzal

1223

C₆H₅OCH₃

Anisole

anisole

1224

C₅H₉NO₂

Proline

proline

1225

C₆H₁₂O₂

Methyl pivalate

c598981

1226

C₆H₁₂O₂

Hexanoic acid

hexa

1227

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1228

CF₂ClCF₂Cl

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

cf2clcf2cl

1229

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1230

CF₂ClCFCl₂

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

cf2clcfcl2

1231

CF₃CCl₃

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

cf3ccl3

1232

C₂F₆

hexafluoroethane

c2f6

1233

IF₇

Iodine heptafluoride

if7

1234

C₆H₄F₂

metadifluorobenzene

mdfb

1235

C₆H₄F₂

orthodifluorobenzene

odfb

1236

C₆H₄F₂

1,4-difluorobenzene

pdfb

1237

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1238

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1239

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1240

C₉H₈

Indene

indene

1241

C₉H₈

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

snt

1242

C₉H₁₂

n-propyl benzene

prbz

1243

C₉H₂₀

Nonane

nonane

1244

C₅H₄N₄

purine

1245

C₈H₇N

Indole

indole

1246

C₃H₃N₃O₃

cyanuric acid

cyanuric

1247

C₆H₅NO₂

Nitrobenzene

c6h5no2

1248

C₆H₅COOH

benzoic acid

benzo

1249

CH₃COC₆H₅

acetophenone

acph

1250

C₃Cl₃N₃

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

c3cl3n3

1251

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1252

C₈H₁₈O

1-Octanol

octanol

1253

C₁₀H₁₀

bullvalene

bullv

1254

C₁₀H₁₆

adamantane

1255

C₆N₄

Tetracyanoethylene

tcne

1256

C₁₀H₂₂

Decane

decane

1257

C₄F₆

perfluorobutadiene

c4f6

1258

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1259

C₃F₈

perfluoropropane

c3f8

1260

Fe(CO)₅

Iron pentacarbonyl

ipc

1261

Fe(C₅H₅)₂

ferrocene

fecp2

1262

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1263

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1264

C₁₂H₈

Acenaphthylene

acenaph

1265

C₁₂H₁₀

biphenyl

1266

C₁₂H₁₀

Heptalene

heptalene

1267

C₆H₁₂O₆

Inositol

inositol

1268

C₆F₆

hexafluorobenzene

c6f6

1269

S₂F₁₀

disulphur decafluoride

s2f10

1270

C₁₃H₁₀

Fluorene

fluorene

1271

C₁₄H₁₀

Anthracene

anth

1272

C₁₄H₁₀

Phenanthrene

phenanthrene

1273

C₁₂H₁₀N₂

azobenzene

1274

C₁₆H₁₀

Pyrene

pyrene

1275

C₁₈H₁₂

Tetracene

tetracene

1276

C₁₉H₁₆

Triphenylmethane

tpm

1277

C₂₄H₁₂

Coronene

coronene

1278

C₆₀

Buckminsterfullerene

c60

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