CCCBDB List of Species with completed calculations

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

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	Na^-	Sodium atom anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg^-	Magnesium atom anion	²P	K_h
27	Mg⁺	Magnesium atom cation	²S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B^-	Boron atom anion	³P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	⁴S	K_h
72	C^-	Carbon atom anion	²D	K_h
73	C⁺	Carbon atom cation	²P	K_h
74	Si	Silicon atom	³P	K_h
75	Si	Silicon atom	¹S	K_h
76	Si^-	Silicon atom anion	⁴S	K_h
77	Si⁺	Silicon atom cation	²P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	³B₁	C_2v
92	GeH₂	germylene	¹A₁	C_2v
93	GeH₂^-	germylene anion	²B₁	C_2v
94	CH₃	Methyl radical	²A₁	D_3h
95	CH₃^-	methyl anion	¹A₁	C_3v
96	CH₃⁺	methyl cation	¹A₁^'	D_3h
97	SiH₃	Silyl radical	²A₁	C_3v
98	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N^-	Nitrogen atom anion	³S	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	P^-	Phosphorus atom anion	³P	K_h
116	V	Vanadium atom	⁴F	K_h
117	V⁺	Vanadium atom cation	⁵D	K_h
118	As	Arsenic atomic	⁴S	K_h
119	As^-	Arsenic anion	³P	K_h
120	As⁺	Arsenic cation	³P	K_h
121	PH	phosphorus monohydride	³Σ^-	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O^-	Oxygen atom anion	²P	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	HS	Mercapto radical	²Π	C_∞v
152	HS^-	mercapto anion	¹Σ	C_∞v
153	HS⁺	sulfur monohydride cation	³Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HCl	Hydrogen chloride	¹Σ	C_∞v
184	HCl⁺	hydrogen chloride cation	²Π	C_∞v
185	HBr	hydrogen bromide	¹Σ	C_∞v
186	HBr^-	hydrogen bromide anion	²Σ	C_∞v
187	HBr⁺	hydrogen bromide cation	²Π	C_∞v
188	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
189	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
190	Ne	Neon atom	¹S	K_h
191	Ne	Neon atom
192	Ne^-	Neon atom anion	²S	K_h
193	Ne⁺	Neon atom cation	²P	K_h
194	Ar	Argon atom	¹S	K_h
195	Ar^-	Argon atom anion	²S	K_h
196	Kr	Krypton atom	¹S	K_h
197	Kr⁺	Krypton cation	²P	K_h
198	HeLi⁺	Helium Lithium cation
199	NeH	neon hydrogen	²Σ	C_∞v
200	ArH⁺	Argon hydride cation	¹Σ	C_∞v
201	KrH⁺	Protonated Krypton	¹Σ	C_∞v
202	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
203	Li₂	Lithium diatomic	¹Σ_g	D_∞v
204	Na₂	Sodium diatomic	¹Σ_g	D_∞h
205	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
206	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
207	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
208	Be₂	Beryllium diatomic	³Π_g	D_∞h
209	BeMg	Beryllium Magnesium	¹Σ	C_∞v
210	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
211	LiB	Lithium boride	³Π	C_∞v
212	LiAl	Lithium Aluminum
213	NaAl	Sodium aluminum	¹Σ	C_∞v
214	BeB	Beryllium monoboride	²Π	C_∞v
215	B₂	Boron diatomic	³Σ_g	D_∞h
216	B₂	Boron diatomic	¹Σ_g	D_∞h
217	B₂	Boron diatomic	⁵Σ_u	D_∞h
218	B₂⁺	Boron diatomic cation	²Π	D_∞h
219	BAl	Boron Aluminum	³Σ	C_∞v
220	BGa	Boron Gallium	³Σ	C_∞v
221	AlGa	Aluminum Gallium	³Σ	C_∞v
222	AlGa	Aluminum Gallium	¹Σ	C_∞v
223	Ga₂	Gallium diatomic	³P_iu
224	HBBH	Diborane(2)	³Σ_G	D_∞h
225	LiBH₄	Lithium borohydride	¹A₁	C_3v
226	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
227	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
228	B₂H₆	Diborane	¹A_g	D_2h
229	B₂H₆⁺	Diborane cation
230	Al₂H₆	dialane	¹A_G	D_2h
231	Ga₂H₆	digallane	¹A_G	D_2h
232	LiC	Lithium Carbide	⁴Σ	C_∞v
233	BeC	Beryllium Carbide	³Σ^-	C_∞v
234	BeC	Beryllium Carbide
235	BC	boron monocarbide	⁴Σ^-	C_∞v
236	AlC	Aluminum carbide	⁴Σ	C_∞v
237	BSi	Boron silicide	⁴Σ	C_∞v
238	BSi	Boron silicide	²Σ	C_∞v
239	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
240	C₂	Carbon diatomic	³Σ_g^-
241	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
242	SiC	silicon monocarbide	³Σ	C_∞v
243	SiC	silicon monocarbide	¹Σ	C_∞v
244	SiGe	Silicon Germanium
245	C₂H	Ethynyl radical	²Σ	C_∞v
246	C₂H^-	Ethynyl anion	¹Σ	C_∞v
247	C₂H₂	Acetylene	¹Σ_g	D_∞h
248	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
249	C₂H₂⁺	acetylene cation
250	CCH₂	vinylidene	³B₂	C_2v
251	H₂CC^-	vinylidene anion
252	HCCH^-	acetylene anion
253	HCCH^-	acetylene anion
254	CH₃Li	methyl lithium	¹A₁	C_3v
255	CH₂BH	methyleneborane	¹A₁	C_2v
256	C₂H₃	vinyl	²A^'	C_s
257	C₂H₃^-	vinyl anion	¹A^'	C_s
258	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
259	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
260	C₂H₄	Ethylene	¹A_g	D_2h
261	C₂H₄^-	Ethylene anion	²A_g	C_2h
262	C₂H₄⁺	Ethylene cation	²B₃	D₂
263	Si₂H₄	Disilene
264	CH₃BH₂	methylborane	¹A^'	C_s
265	C₂H₅	Ethyl radical	²A^'	C_s
266	C₂H₅^-	Ethyl anion	¹A^'	C_s
267	C₂H₆	Ethane	¹A_1g	D_3d
268	C₂H₆	Ethane	¹A₁^'	D_3h
269	Si₂H₆	disilane	¹E_u	D_3d
270	LiP	Lithium monophosphide
271	LiP	Lithium monophosphide
272	BeN	Beryllium mononitride	⁴Σ	C_∞v
273	BeN	Beryllium mononitride	²Π	C_∞v
274	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
275	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
276	MgN	Magnesium Nitride
277	MgN	Magnesium Nitride
278	BP	Boron monophosphide	³Π	C_∞v
279	BP	Boron monophosphide	¹Σ	C_∞v
280	AlP	Aluminum monophosphide	³Σ	C_∞v
281	AlP	Aluminum monophosphide	³Π	C_∞v
282	AlP	Aluminum monophosphide	¹Σ	C_∞v
283	GaN	Gallium mononitride	³Π	C_∞v
284	GaN	Gallium mononitride	¹Σ	C_∞v
285	GaP	Gallium monophosphide	³Σ	C_∞v
286	GaP	Gallium monophosphide	¹Σ	C_∞v
287	GaAs	Gallium arsenide	³Π
288	GaAs	Gallium arsenide	¹Σ
289	BN	boron nitride	³Π	C_∞v
290	BN	boron nitride	¹Σ	C_∞v
291	CN	Cyano radical	²Σ	C_∞v
292	CN^-	cyanide anion	¹Σ	C_∞v
293	SiP	Silicon monophosphide	²Π	C_∞v
294	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
295	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
296	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
297	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
298	AsN	Arsenic mononitride	¹Σ	C_∞v
299	AsP	Arsenic monophosphide	¹Σ	C_∞v
300	HCN	Hydrogen cyanide	¹Σ	C_∞v
301	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
302	HNC⁺	hydrogen isocyanide cation
303	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
304	LiNH₂	lithium amide
305	HBNH	Boranimine	¹Σ	C_∞v
306	CNH₂	Aminomethylidyne radical	²B₂	C_2v
307	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
308	HCNH	methyleneazane	²A^'	CS cis
309	HCNH	methyleneazane	²A^'	CS trans
310	N₂H₂	(E)-diazene	¹A_g	C_2h
311	N₂H₂	(Z)-Diazene	¹A₁	C_2v
312	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
313	CH₂NH	Methanimine	¹A^'	C_s
314	CH₂NH⁺	Methanimine cation
315	CHNH₂	aminomethylene
316	CHNH₂⁺	Aminocarbene cation
317	CH₂PH	Phosphaethene	¹A^'	C_s
318	BH₂NH₂	Boranamine
319	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
320	N₂H₄	Hydrazine	¹A	C₂
321	N₂H₄⁺	hydrazine cation	²A_G	C_2h
322	CH₃NH₂	methyl amine	¹A^'	C_s
323	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
324	SiH₃NH₂	Silane, amino
325	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
326	BH₃PH₃	borane phosphine
327	BH₃NH₃	borane ammonia	¹A₁	C_3v
328	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
329	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
330	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
331	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
332	N₂H₇⁺	ammonia ammonium dimer
333	LiO	lithium oxide	²Σ	C_∞v
334	LiS	Lithium monosulfide	²Π	C_∞v
335	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
336	NaO	sodium monoxide	²Σ	C_∞v
337	NaS	Sodium sulfide	²Π	C_∞v
338	BeO	beryllium oxide	¹Σ	C_∞v
339	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
340	BO	boron monoxide	²Σ	C_∞v
341	ScO	Scandium monoxide	²Σ	C_∞v
342	GaO	Gallium monoxide	²Σ	C_∞v
343	CO	Carbon monoxide	¹Σ	C_∞v
344	CO^-	carbon monoxide anion	²Π	C_∞v
345	CO⁺	carbon monoxide cation	²Σ	C_∞v
346	TiO	Titanium monoxide	³Δ	C_∞v
347	GeO	Germanium monoxide	¹Σ	C_∞v
348	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
349	GeS	Germanium monosulfide	¹Σ	C_∞v
350	SiSe	Silicon Monoselenide
351	SiSe⁺	Silicon Monoselenide cation
352	NO	Nitric oxide	²Π	C_∞v
353	NO^-	nitric oxide anion	³Σ	C_∞v
354	NO⁺	nitric oxide cation	¹Σ	C_∞v
355	NS	Mononitrogen monosulfide	²Π	C_∞v
356	NS^-	nitrogen sulfide anion	³Σ	C_∞v
357	PO	Phosphorus monoxide	²Π	C_∞v
358	PS	phosphorus sulfide	²Σ	C_∞v
359	VO	Vanadium monoxide	⁴Σ^-
360	NSe	Nitrogen monoselenide	²Π	C_∞v
361	AsS	Arsenic monosulfide	²Π	C_∞v
362	PSe	Phosphorus monoselenide	²Π	C_∞v
363	AsSe	Arsenic monoselenide	²Π	C_∞v
364	O₂	Oxygen diatomic	³Σ_g	D_∞h
365	O₂	Oxygen diatomic	¹Δ_g	D_∞h
366	O₂^-	oxygen diatomic anion	²Π	D_∞h
367	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
368	SO	Sulfur monoxide	³Σ	C_∞v
369	SO⁺	sulfur monoxide cation	²Π	C_∞v
370	S₂	Sulfur diatomic	³Σ_g	D_∞h
371	SeO	Selenium monoxide	³Σ	C_∞v
372	LiOH	lithium hydroxide	¹Σ	C_∞v
373	BeOH	beryllium monohydroxide	²A^'	C_s
374	BeOH	beryllium monohydroxide	²Σ	C_∞v
375	HBO	Boron hydride oxide	¹Σ	C_∞v
376	COH	Hydroxymethylidyne
377	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
378	HCO^-	formyl anion	¹A^'	C_s
379	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
380	NOH	Hydroxyimidogen	³A^"	C_s
381	NOH⁺	O-protonated nitric oxide	²A^'	C_s
382	HO₂	Hydroperoxy radical	²A^"	C_s
383	HO₂⁺	Hydroperoxy cation	³A^"	C_s
384	HSO⁺	Sulfur Monoxide, S-protonated
385	SOH	Sulfur Hydroxide
386	SOH⁺	Sulfur Monoxide, protonated
387	HS₂	Thiosulfeno radical	²A^"	C_s
388	H₂CO	Formaldehyde	¹A₁	C_2v
389	H₂CO^-	formaldehyde anion	²A^'	C_s
390	H₂CO^-	formaldehyde anion
391	H₂CO⁺	formaldehyde cation	²B₂	C_2v
392	HOCH	hydroxycarbene	¹A^'	CS trans
393	HOCH	hydroxycarbene	¹A^'	CS cis
394	H₂CS	Thioformaldehyde	¹A₁	C_2v
395	H₂CS^-	thioformaldehyde anion
396	H₂CS^-	thioformaldehyde anion
397	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
398	H₂NO	nitroxide	²B₁	C_2v
399	H₂NO	nitroxide	²A^'	C_s
400	H₂O₂	Hydrogen peroxide	¹A	C₂
401	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
402	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
403	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
404	H₂OO	water oxide
405	HOSH	hydrogen thioperoxide
406	H₂S₂	Disulfane	¹A	C₂
407	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
408	CH₂OH	Hydroxymethyl radical	²A	C₁
409	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
410	CH₃O^-	methoxy anion	¹A₁	C_3v
411	CH₃O⁺	Methoxy cation	³A₁	C_3v
412	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
413	NH₂OH	hydroxylamine	¹A^'	C_s
414	NH₂OH⁺	Hydroxylamine cation
415	NH₃O	Ammonia Oxide	¹A₁	C_3v
416	H₂POH	Phosphinous acid	¹A₁^'	CS trans
417	H₂POH	Phosphinous acid	¹A₁^'	CS cis
418	H₃PO	Phosphine oxide	¹A₁	C_3v
419	NH₂SH	Thiohydroxylamine
420	NH₂SH	Thiohydroxylamine
421	NH₃S	sulfidoazane
422	CH₃OH	Methyl alcohol	¹A^'	C_s
423	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
424	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
425	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
426	CH₃OH⁺	Methyl alcohol cation	²A	C₁
427	CH₃SH	Methanethiol	¹A^'	C_s
428	CH₃SH⁺	Methanethiol cation	²A^"	C_s
429	SiH₃OH	silanol
430	NH₂OH₂⁺	protonated hydroxylamine
431	NH₃OH⁺	N-protonated hydroxylamine
432	H₂OH₂O	water dimer	¹A^'	C_s
433	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
434	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
435	LiF	lithium fluoride	¹Σ	C_∞v
436	LiCl	lithium chloride	¹Σ	C_∞v
437	NaF	sodium fluoride	¹Σ	C_∞v
438	NaF⁺	sodium fluoride cation	²Σ	C_∞v
439	NaCl	Sodium Chloride	¹Σ	C_∞v
440	LiBr	Lithium Bromide	¹Σ	C_∞v
441	LiF⁺	lithium fluoride cation	²Π	C_∞v
442	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
443	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
444	TiCl	Titanium Monochloride	⁴Σ	C_∞v
445	ZnF	Zinc monofluoride	²Σ	C_∞v
446	BF	Boron monofluoride	¹Σ	C_∞v
447	AlCl	Aluminum monochloride	¹Σ	C_∞v
448	ScF	Scandium monofluoride	¹Σ	C_∞v
449	BBr	Boron monobromide	¹Σ	C_∞v
450	GaF	Gallium monofluoride	¹Σ	C_∞v
451	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
452	AlBr	Aluminum monobromide
453	GaCl	Gallium monochloride	¹Σ_G	C_∞v
454	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
455	CF	Fluoromethylidyne	²Π	C_∞v
456	SiF	silicon monofluoride	²Π	C_∞v
457	SiF^-	silicon monofluoride anion	³Σ	C_∞v
458	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
459	CBr	Carbon monobromide	²Π	C_∞v
460	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
461	GeCl⁺	Germanium monochloride cation
462	SiBr	Silicon monobromide	²Π	C_∞v
463	SiBr⁺	Silicon monobromide cation
464	NCl	nitrogen monochloride	³Σ	C_∞v
465	AsF	Arsenic monofluoride	³Σ	C_∞v
466	AsF	Arsenic monofluoride	¹Δ	C_∞v
467	NBr	nitrogen monobromide	³Σ^-	C_∞v
468	AsCl	Arsenic monochloride	³Σ	C_∞v
469	PBr	Phosphorus monobromide
470	FO	Oxygen monofluoride	²Π	C_∞v
471	SF	Monosulfur monofluoride	²Π	C_∞v
472	SCl	sulfur monochloride	²Π	C_∞v
473	BrO	Bromine monoxide	²Π	C_∞v
474	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
475	SeF	Selenium monofluoride	²Π	C_∞v
476	SeCl	Selenium monochloride	²Π	C_∞v
477	BrCl	Bromine monochloride	¹Σ	C_∞v
478	F₂	Fluorine diatomic	¹Σ_g	D_∞h
479	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
480	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
481	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
482	ClF⁺	clorine monofluoride cation	²Π	C_∞v
483	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
484	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
485	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
486	BrF	Bromine monofluoride	¹Σ	C_∞v
487	Br₂	Bromine diatomic	¹Σ_g	D_∞h
488	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
489	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
490	HCF	Fluoromethylene	¹A^'	C_s
491	HCF	Fluoromethylene	³A^"	C_s
492	HCCl	Chloromethylene	¹A^'	C_s
493	HCCl	Chloromethylene	³A^"	C_s
494	HOCl	hypochlorous acid	¹A^'	C_s
495	HOCl⁺	hypochlorous acid cation
496	HOBr	Hypobromous acid	¹A^'	C_s
497	HOBr⁺	Hypobromous acid cation	²A^"	C_s
498	F₂H⁺	Fluorine, protonated	¹A^'	C_s
499	ClFH⁺	Chlorine fluoride, F-protonated
500	FClH⁺	Chlorine fluoride, Cl-protonated

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

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

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 anion

³P

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

⁴S

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

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CH₄^-

Methane anion

²A₁

C_3v

106

CHD₃

methane-d3

¹A₁

C_3v

107

SiH₂D₂

silane-d2

108

SiH₄

Silane

¹A₁

T_d

109

GeH₄

Germane

¹A₁

T_d

110

SiH₅⁺

Silane, protonated

111

Nitrogen atom

⁴S

K_h

112

N^-

Nitrogen atom anion

³S

K_h

113

N⁺

Nitrogen atom cation

³P

K_h

114

Phosphorus atom

⁴S

K_h

115

P^-

Phosphorus atom anion

³P

K_h

116

Vanadium atom

⁴F

K_h

117

V⁺

Vanadium atom cation

⁵D

K_h

118

Arsenic atomic

⁴S

K_h

119

As^-

Arsenic anion

³P

K_h

120

As⁺

Arsenic cation

³P

K_h

121

phosphorus monohydride

³Σ^-

C_∞v

122

AsH

Arsenic monohydride

¹Σ

C_∞v

123

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

124

NH₂

Amino radical

²B₁

C_2v

125

NH₂⁺

Amino cation

³B₁

C_2v

126

NH₂⁺

Amino cation

¹A₁

C_2v

127

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

128

NH₃

Ammonia

¹A₁

C_3v

129

NH₃^-

Ammonia anion

²A₁

C_3v

130

NH₃⁺

ammonia cation

²A₂^"

D_3h

131

PH₃

Phosphine

¹A₁

C_3v

132

PH₃⁺

Phosphine cation

²A₁

C_3v

133

AsH₃

Arsine

¹A₁

C_3v

134

NH₄

Ammonium radical

135

NH₄⁺

ammonium cation

¹A₁

T_d

136

PH₄

Phosphoranyl radical

137

PH₄⁺

phosphonium cation

138

Oxygen atom

³S

K_h

139

O^-

Oxygen atom anion

²P

K_h

140

O⁺

Oxygen atom cation

⁴S

K_h

141

Sulfur atom

³P

K_h

142

Sulfur atom

143

S^-

Sulfur atom anion

²P

K_h

144

S⁺

Sulfur atom cation

⁴S

K_h

145

Selenium atom

³P

K_h

146

Se^-

Selenium atom anion

²P

K_h

147

Se⁺

Selenium atom cation

⁴S

K_h

148

Hydroxyl radical

²Π

C_∞v

149

OH^-

hydroxide anion

¹Σ

C_∞v

150

OH⁺

hydoxyl cation

³Σ

C_∞v

151

Mercapto radical

²Π

C_∞v

152

HS^-

mercapto anion

¹Σ

C_∞v

153

HS⁺

sulfur monohydride cation

³Σ

C_∞v

154

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

155

HSe

Selenium monohydride

²Π

C_∞v

156

HSe^-

selenium monohydride anion

¹Σ

C_∞v

157

HSe⁺

selenium monohydride cation

³Σ

C_∞v

158

H₂O

Water

¹A₁

C_2v

159

H₂O^-

water anion

²A₁

C_2v

160

H₂O^-

water anion

²A^'

C_s

161

H₂O⁺

water cation

²B₁

C_2v

162

HDO

Water-d1

¹A₁

C_2v

163

H₂S

Hydrogen sulfide

¹A₁

C_2v

164

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

165

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

166

H₂Se

Hydrogen selenide

¹A₁

C_2v

167

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

168

H₃O⁺

hydronium cation

¹A₁

C_3v

169

H₃S⁺

Sulfonium cation

¹A₁

C_3v

170

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

171

Fluorine atom

²P

K_h

172

F^-

Fluorine atom anion

¹S

K_h

173

F⁺

Fluorine atom cation

³S

K_h

174

F⁺

Fluorine atom cation

¹D

K_h

175

Chlorine atom

²P

K_h

176

Cl^-

Chlorine atom anion

¹S

K_h

177

Cl⁺

Chlorine atom cation

³P

K_h

178

Cl⁺

Chlorine atom cation

¹D

K_h

179

Bromine atom

²P

K_h

180

Br^-

Bromine atom anion

¹S

K_h

181

Br⁺

Bromine atom cation

³P

K_h

182

Hydrogen fluoride

¹Σ

C_∞v

183

HCl

Hydrogen chloride

¹Σ

C_∞v

184

HCl⁺

hydrogen chloride cation

²Π

C_∞v

185

HBr

hydrogen bromide

¹Σ

C_∞v

186

HBr^-

hydrogen bromide anion

²Σ

C_∞v

187

HBr⁺

hydrogen bromide cation

²Π

C_∞v

188

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

189

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

190

Neon atom

¹S

K_h

191

Neon atom

192

Ne^-

Neon atom anion

²S

K_h

193

Ne⁺

Neon atom cation

²P

K_h

194

Argon atom

¹S

K_h

195

Ar^-

Argon atom anion

²S

K_h

196

Krypton atom

¹S

K_h

197

Kr⁺

Krypton cation

²P

K_h

198

HeLi⁺

Helium Lithium cation

199

NeH

neon hydrogen

²Σ

C_∞v

200

ArH⁺

Argon hydride cation

¹Σ

C_∞v

201

KrH⁺

Protonated Krypton

¹Σ

C_∞v

202

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

203

Li₂

Lithium diatomic

¹Σ_g

D_∞v

204

Na₂

Sodium diatomic

¹Σ_g

D_∞h

205

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

206

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

207

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

208

Be₂

Beryllium diatomic

³Π_g

D_∞h

209

BeMg

Beryllium Magnesium

¹Σ

C_∞v

210

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

211

LiB

Lithium boride

³Π

C_∞v

212

LiAl

Lithium Aluminum

213

NaAl

Sodium aluminum

¹Σ

C_∞v

214

BeB

Beryllium monoboride

²Π

C_∞v

215

B₂

Boron diatomic

³Σ_g

D_∞h

216

B₂

Boron diatomic

¹Σ_g

D_∞h

217

B₂

Boron diatomic

⁵Σ_u

D_∞h

218

B₂⁺

Boron diatomic cation

²Π

D_∞h

219

BAl

Boron Aluminum

³Σ

C_∞v

220

BGa

Boron Gallium

³Σ

C_∞v

221

AlGa

Aluminum Gallium

³Σ

C_∞v

222

AlGa

Aluminum Gallium

¹Σ

C_∞v

223

Ga₂

Gallium diatomic

³P_iu

224

HBBH

Diborane(2)

³Σ_G

D_∞h

225

LiBH₄

Lithium borohydride

¹A₁

C_3v

226

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

227

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

228

B₂H₆

Diborane

¹A_g

D_2h

229

B₂H₆⁺

Diborane cation

230

Al₂H₆

dialane

¹A_G

D_2h

231

Ga₂H₆

digallane

¹A_G

D_2h

232

LiC

Lithium Carbide

⁴Σ

C_∞v

233

BeC

Beryllium Carbide

³Σ^-

C_∞v

234

BeC

Beryllium Carbide

235

boron monocarbide

⁴Σ^-

C_∞v

236

AlC

Aluminum carbide

⁴Σ

C_∞v

237

BSi

Boron silicide

⁴Σ

C_∞v

238

BSi

Boron silicide

²Σ

C_∞v

239

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

240

C₂

Carbon diatomic

³Σ_g^-

241

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

242

SiC

silicon monocarbide

³Σ

C_∞v

243

SiC

silicon monocarbide

¹Σ

C_∞v

244

SiGe

Silicon Germanium

245

C₂H

Ethynyl radical

²Σ

C_∞v

246

C₂H^-

Ethynyl anion

¹Σ

C_∞v

247

C₂H₂

Acetylene

¹Σ_g

D_∞h

248

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

249

C₂H₂⁺

acetylene cation

250

CCH₂

vinylidene

³B₂

C_2v

251

H₂CC^-

vinylidene anion

252

HCCH^-

acetylene anion

253

HCCH^-

acetylene anion

254

CH₃Li

methyl lithium

¹A₁

C_3v

255

CH₂BH

methyleneborane

¹A₁

C_2v

256

C₂H₃

vinyl

²A^'

C_s

257

C₂H₃^-

vinyl anion

¹A^'

C_s

258

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

259

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

260

C₂H₄

Ethylene

¹A_g

D_2h

261

C₂H₄^-

Ethylene anion

²A_g

C_2h

262

C₂H₄⁺

Ethylene cation

²B₃

D₂

263

Si₂H₄

Disilene

264

CH₃BH₂

methylborane

¹A^'

C_s

265

C₂H₅

Ethyl radical

²A^'

C_s

266

C₂H₅^-

Ethyl anion

¹A^'

C_s

267

C₂H₆

Ethane

¹A_1g

D_3d

268

C₂H₆

Ethane

¹A₁^'

D_3h

269

Si₂H₆

disilane

¹E_u

D_3d

270

LiP

Lithium monophosphide

271

LiP

Lithium monophosphide

272

BeN

Beryllium mononitride

⁴Σ

C_∞v

273

BeN

Beryllium mononitride

²Π

C_∞v

274

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

275

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

276

MgN

Magnesium Nitride

277

MgN

Magnesium Nitride

278

Boron monophosphide

³Π

C_∞v

279

Boron monophosphide

¹Σ

C_∞v

280

AlP

Aluminum monophosphide

³Σ

C_∞v

281

AlP

Aluminum monophosphide

³Π

C_∞v

282

AlP

Aluminum monophosphide

¹Σ

C_∞v

283

GaN

Gallium mononitride

³Π

C_∞v

284

GaN

Gallium mononitride

¹Σ

C_∞v

285

GaP

Gallium monophosphide

³Σ

C_∞v

286

GaP

Gallium monophosphide

¹Σ

C_∞v

287

GaAs

Gallium arsenide

³Π

288

GaAs

Gallium arsenide

¹Σ

289

boron nitride

³Π

C_∞v

290

boron nitride

¹Σ

C_∞v

291

Cyano radical

²Σ

C_∞v

292

CN^-

cyanide anion

¹Σ

C_∞v

293

SiP

Silicon monophosphide

²Π

C_∞v

294

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

295

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

296

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

297

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

298

AsN

Arsenic mononitride

¹Σ

C_∞v

299

AsP

Arsenic monophosphide

¹Σ

C_∞v

300

HCN

Hydrogen cyanide

¹Σ

C_∞v

301

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

302

HNC⁺

hydrogen isocyanide cation

303

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

304

LiNH₂

lithium amide

305

HBNH

Boranimine

¹Σ

C_∞v

306

CNH₂

Aminomethylidyne radical

²B₂

C_2v

307

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

308

HCNH

methyleneazane

²A^'

CS cis

309

HCNH

methyleneazane

²A^'

CS trans

310

N₂H₂

(E)-diazene

¹A_g

C_2h

311

N₂H₂

(Z)-Diazene

¹A₁

C_2v

312

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

313

CH₂NH

Methanimine

¹A^'

C_s

314

CH₂NH⁺

Methanimine cation

315

CHNH₂

aminomethylene

316

CHNH₂⁺

Aminocarbene cation

317

CH₂PH

Phosphaethene

¹A^'

C_s

318

BH₂NH₂

Boranamine

319

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

320

N₂H₄

Hydrazine

¹A

C₂

321

N₂H₄⁺

hydrazine cation

²A_G

C_2h

322

CH₃NH₂

methyl amine

¹A^'

C_s

323

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

324

SiH₃NH₂

Silane, amino

325

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

326

BH₃PH₃

borane phosphine

327

BH₃NH₃

borane ammonia

¹A₁

C_3v

328

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

329

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

330

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

331

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

332

N₂H₇⁺

ammonia ammonium dimer

333

LiO

lithium oxide

²Σ

C_∞v

334

LiS

Lithium monosulfide

²Π

C_∞v

335

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

336

NaO

sodium monoxide

²Σ

C_∞v

337

NaS

Sodium sulfide

²Π

C_∞v

338

BeO

beryllium oxide

¹Σ

C_∞v

339

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

340

boron monoxide

²Σ

C_∞v

341

ScO

Scandium monoxide

²Σ

C_∞v

342

GaO

Gallium monoxide

²Σ

C_∞v

343

Carbon monoxide

¹Σ

C_∞v

344

CO^-

carbon monoxide anion

²Π

C_∞v

345

CO⁺

carbon monoxide cation

²Σ

C_∞v

346

TiO

Titanium monoxide

³Δ

C_∞v

347

GeO

Germanium monoxide

¹Σ

C_∞v

348

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

349

GeS

Germanium monosulfide

¹Σ

C_∞v

350

SiSe

Silicon Monoselenide

351

SiSe⁺

Silicon Monoselenide cation

352

Nitric oxide

²Π

C_∞v

353

NO^-

nitric oxide anion

³Σ

C_∞v

354

NO⁺

nitric oxide cation

¹Σ

C_∞v

355

Mononitrogen monosulfide

²Π

C_∞v

356

NS^-

nitrogen sulfide anion

³Σ

C_∞v

357

Phosphorus monoxide

²Π

C_∞v

358

phosphorus sulfide

²Σ

C_∞v

359

Vanadium monoxide

⁴Σ^-

360

NSe

Nitrogen monoselenide

²Π

C_∞v

361

AsS

Arsenic monosulfide

²Π

C_∞v

362

PSe

Phosphorus monoselenide

²Π

C_∞v

363

AsSe

Arsenic monoselenide

²Π

C_∞v

364

O₂

Oxygen diatomic

³Σ_g

D_∞h

365

O₂

Oxygen diatomic

¹Δ_g

D_∞h

366

O₂^-

oxygen diatomic anion

²Π

D_∞h

367

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

368

Sulfur monoxide

³Σ

C_∞v

369

SO⁺

sulfur monoxide cation

²Π

C_∞v

370

S₂

Sulfur diatomic

³Σ_g

D_∞h

371

SeO

Selenium monoxide

³Σ

C_∞v

372

LiOH

lithium hydroxide

¹Σ

C_∞v

373

BeOH

beryllium monohydroxide

²A^'

C_s

374

BeOH

beryllium monohydroxide

²Σ

C_∞v

375

HBO

Boron hydride oxide

¹Σ

C_∞v

376

COH

Hydroxymethylidyne

377

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

378

HCO^-

formyl anion

¹A^'

C_s

379

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

380

NOH

Hydroxyimidogen

³A^"

C_s

381

NOH⁺

O-protonated nitric oxide

²A^'

C_s

382

HO₂

Hydroperoxy radical

²A^"

C_s

383

HO₂⁺

Hydroperoxy cation

³A^"

C_s

384

HSO⁺

Sulfur Monoxide, S-protonated

385

SOH

Sulfur Hydroxide

386

SOH⁺

Sulfur Monoxide, protonated

387

HS₂

Thiosulfeno radical

²A^"

C_s

388

H₂CO

Formaldehyde

¹A₁

C_2v

389

H₂CO^-

formaldehyde anion

²A^'

C_s

390

H₂CO^-

formaldehyde anion

391

H₂CO⁺

formaldehyde cation

²B₂

C_2v

392

HOCH

hydroxycarbene

¹A^'

CS trans

393

HOCH

hydroxycarbene

¹A^'

CS cis

394

H₂CS

Thioformaldehyde

¹A₁

C_2v

395

H₂CS^-

thioformaldehyde anion

396

H₂CS^-

thioformaldehyde anion

397

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

398

H₂NO

nitroxide

²B₁

C_2v

399

H₂NO

nitroxide

²A^'

C_s

400

H₂O₂

Hydrogen peroxide

¹A

C₂

401

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

402

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

403

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

404

H₂OO

water oxide

405

HOSH

hydrogen thioperoxide

406

H₂S₂

Disulfane

¹A

C₂

407

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

408

CH₂OH

Hydroxymethyl radical

²A

C₁

409

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

410

CH₃O^-

methoxy anion

¹A₁

C_3v

411

CH₃O⁺

Methoxy cation

³A₁

C_3v

412

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

413

NH₂OH

hydroxylamine

¹A^'

C_s

414

NH₂OH⁺

Hydroxylamine cation

415

NH₃O

Ammonia Oxide

¹A₁

C_3v

416

H₂POH

Phosphinous acid

¹A₁^'

CS trans

417

H₂POH

Phosphinous acid

¹A₁^'

CS cis

418

H₃PO

Phosphine oxide

¹A₁

C_3v

419

NH₂SH

Thiohydroxylamine

420

NH₂SH

Thiohydroxylamine

421

NH₃S

sulfidoazane

422

CH₃OH

Methyl alcohol

¹A^'

C_s

423

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

424

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

425

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

426

CH₃OH⁺

Methyl alcohol cation

²A

C₁

427

CH₃SH

Methanethiol

¹A^'

C_s

428

CH₃SH⁺

Methanethiol cation

²A^"

C_s

429

SiH₃OH

silanol

430

NH₂OH₂⁺

protonated hydroxylamine

431

NH₃OH⁺

N-protonated hydroxylamine

432

H₂OH₂O

water dimer

¹A^'

C_s

433

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

434

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

435

LiF

lithium fluoride

¹Σ

C_∞v

436

LiCl

lithium chloride

¹Σ

C_∞v

437

NaF

sodium fluoride

¹Σ

C_∞v

438

NaF⁺

sodium fluoride cation

²Σ

C_∞v

439

NaCl

Sodium Chloride

¹Σ

C_∞v

440

LiBr

Lithium Bromide

¹Σ

C_∞v

441

LiF⁺

lithium fluoride cation

²Π

C_∞v

442

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

443

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

444

TiCl

Titanium Monochloride

⁴Σ

C_∞v

445

ZnF

Zinc monofluoride

²Σ

C_∞v

446

Boron monofluoride

¹Σ

C_∞v

447

AlCl

Aluminum monochloride

¹Σ

C_∞v

448

ScF

Scandium monofluoride

¹Σ

C_∞v

449

BBr

Boron monobromide

¹Σ

C_∞v

450

GaF

Gallium monofluoride

¹Σ

C_∞v

451

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

452

AlBr

Aluminum monobromide

453

GaCl

Gallium monochloride

¹Σ_G

C_∞v

454

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

455

Fluoromethylidyne

²Π

C_∞v

456

SiF

silicon monofluoride

²Π

C_∞v

457

SiF^-

silicon monofluoride anion

³Σ

C_∞v

458

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

459

CBr

Carbon monobromide

²Π

C_∞v

460

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

461

GeCl⁺

Germanium monochloride cation

462

SiBr

Silicon monobromide

²Π

C_∞v

463

SiBr⁺

Silicon monobromide cation

464

NCl

nitrogen monochloride

³Σ

C_∞v

465

AsF

Arsenic monofluoride

³Σ

C_∞v

466

AsF

Arsenic monofluoride

¹Δ

C_∞v

467

NBr

nitrogen monobromide

³Σ^-

C_∞v

468

AsCl

Arsenic monochloride

³Σ

C_∞v

469

PBr

Phosphorus monobromide

470

Oxygen monofluoride

²Π

C_∞v

471

Monosulfur monofluoride

²Π

C_∞v

472

SCl

sulfur monochloride

²Π

C_∞v

473

BrO

Bromine monoxide

²Π

C_∞v

474

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

475

SeF

Selenium monofluoride

²Π

C_∞v

476

SeCl

Selenium monochloride

²Π

C_∞v

477

BrCl

Bromine monochloride

¹Σ

C_∞v

478

F₂

Fluorine diatomic

¹Σ_g

D_∞h

479

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

480

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

481

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

482

ClF⁺

clorine monofluoride cation

²Π

C_∞v

483

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

484

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

485

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

486

BrF

Bromine monofluoride

¹Σ

C_∞v

487

Br₂

Bromine diatomic

¹Σ_g

D_∞h

488

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

489

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

490

HCF

Fluoromethylene

¹A^'

C_s

491

HCF

Fluoromethylene

³A^"

C_s

492

HCCl

Chloromethylene

¹A^'

C_s

493

HCCl

Chloromethylene

³A^"

C_s

494

HOCl

hypochlorous acid

¹A^'

C_s

495

HOCl⁺

hypochlorous acid cation

496

HOBr

Hypobromous acid

¹A^'

C_s

497

HOBr⁺

Hypobromous acid cation

²A^"

C_s

498

F₂H⁺

Fluorine, protonated

¹A^'

C_s

499

ClFH⁺

Chlorine fluoride, F-protonated

500

FClH⁺

Chlorine fluoride, Cl-protonated

501

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

502

CH₂Br

bromomethyl radical

503

CH₂F

fluoromethyl radical

²A

C_s

504

CH₂F⁺

fluoromethyl cation

505

CH₂Cl⁺

chloromethyl cation

506

CH₂Cl

chloromethyl radical

²A^'

C_s

507

CH₂Cl

chloromethyl radical

²B₁

C_2v

508

NH₂Cl

chloramine

¹A^'

C_s

509

CH₃F⁺

methyl fluoride cation

510

CD₃F

methylfluoride-d3

¹A₁

C_3v

511

CH₃F

Methyl fluoride

¹A₁

C_3v

512

CD₃Cl

methyl chloride d3

¹A₁

C_3v

513

CH₃Cl

Methyl chloride

¹A₁

C_3v

514

SiH₃Cl

chlorosilane

¹A₁

C₁

515

CH₃Br

methyl bromide

¹A₁

C_3v

516

NH₃Cl⁺

protonated monochloroammonia

517

CH₃ClH⁺

methyl chloride, protonated

518

NH₄Cl

Ammonium chloride

519

LiNe⁺

Lithium Neon cation

520

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

521

Ar₂

Argon diatomic

¹S_g

D_∞h

522

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

523

Li₃

Lithium trimer

²B₂

C_2v

524

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

525

C₃

carbon trimer

¹Σ_g

D_∞h

526

C₃

carbon trimer

¹A₁

C_2v

527

C₃H₃

cyclopropenyl radical

²A^'

C_s

528

C₃H₄

cyclopropene

¹A₁

C_2v

529

CH₃CCH

propyne

¹A^'

C_3v

530

C₃H₅

Allyl radical

²A₂

C_2v

531

C₃H₅

Allyl radical

²A^"

C_s

532

CH₃CHCH

1-propenyl radical

²A^'

C_s

533

C₃H₆

Cyclopropane

¹A₁^'

D_3h

534

CH₂CHCH₃

Propene

¹A^'

C_s

535

C₃H₇

n-Propyl radical

²A^"

C₁

536

C₃H₇⁺

cyclopropane, protonated

537

CH₃CHCH₃

Isopropyl radical

²A

C₂

538

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

539

C₃H₈

Propane

¹A₁

C_2v

540

Si₃H₈

trisilane

541

LiCN

lithium cyanide

¹Σ

C*V LiCN

542

LiCN

lithium cyanide

¹A^'

C_s

543

LiCN

lithium cyanide

¹Σ

C*V LiNC

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

NaCN

Sodium Cyanide

¹A

C_s

546

NaCN

Sodium Cyanide

¹Σ

C_∞v

547

ZnCN

Zinc monocyanide

²Σ

C_∞v

548

ZnNC

Zinc isocyanide

²Σ

C_∞v

549

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

550

NCN

Cyanoimidogen

³Σ_g

D_∞h

551

NCN

Cyanoimidogen

¹Σ_g

D_∞h

552

N₃

azide radical

²Π_g

D_∞h

553

N₃⁺

azide cation

³Σ_g

D_∞h

554

N₃⁺

azide cation

³Σ

C_∞v

555

HCCN

cyanomethylene

³A^"

C_s

556

HCCN

cyanomethylene

³Σ

C_∞v

557

HCCN

cyanomethylene

558

HN₃⁺

Hydrazoic acid cation

559

HNCNH

diiminomethane

¹A

C₂

560

NH₂CN

cyanamide

¹A₁

C_2v

561

HNNNH⁺

1,2-Triazadienium

562

CH₃CN

Acetonitrile

¹A₁

C_3v

563

CH₃CN^-

acetonitrile anion

²E

C_3v

564

CH₃CN^-

acetonitrile anion

²A^'

C_s

565

CHNCH₂

2H-Azirine

566

CHNHCH

1H-Azirine

567

H₂CCNH

Ethenimine

568

H₂CNCH

methyleneaminomethylene

569

HCCNH₂

Ethynamine

570

HCNCH₂⁺

2H-Azirine cation

571

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

572

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

573

NH₂CNH⁺

cyanamide, cn protonated

574

NH₃CN⁺

cyanamide, amine protonated

575

CH₂CHNH

vinylazine

²A^"

CS cis

576

CH₂CHNH

vinylazine

²A^"

CS trans

577

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

578

CH₃CHNH

ethanimine

¹A^'

CS NH down

579

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

580

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

581

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

582

CH₃CH₂NH₂

Ethylamine

583

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

584

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

585

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

586

Li₂O

dilithium oxide

¹Σ_g

D_∞h

587

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

588

Li₂S

dilithium sulfide

¹A₁

C_2v

589

Na₂O

disodium monoxide

¹Σ_g

Linear

590

Na₂O

disodium monoxide

¹A₁

C_2v

591

Na₂S

Sodium sulfide

592

Na₂S

Sodium sulfide

593

NaO₂

Sodium superoxide

594

CCO

Dicarbon monoxide

³Σ

C_∞v

595

CCO

Dicarbon monoxide

¹Π

C_∞v

596

NCO

isocyanato radical

²Π

C_∞v

597

N₂O

Nitrous oxide

¹Σ

C_∞v

598

N₂O^-

Nitrous oxide anion

²A^'

C_s

599

NNS

Nitrogen sulfide

¹Σ

C_∞v

600

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

601

CO₂

Carbon dioxide

¹Σ_g

D_∞h

602

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

603

OCS

Carbonyl sulfide

¹Σ

C_∞v

604

CS₂

Carbon disulfide

¹Σ_g

D_∞h

605

CS₂^-

Carbon disulfide anion

²A₁

C_2v

606

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

607

OCSe

Carbonyl selenide

¹Σ

C_∞v

608

SCSe

Carbon sulfide selenide

609

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

610

CSe₂

Carbon diselenide

¹A₁

D_∞h

611

NO₂

Nitrogen dioxide

²A₁

C_2v

612

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

613

NSO

sulfinyl amidogen

614

SNO

Nitrogen oxide sulfide

615

AsO₂

Aresenic dioxide

²A₁

C_2v

616

O₃

Ozone

¹A₁

C_s

617

SO₂

Sulfur dioxide

¹A₁

C_2v

618

S₃

Sulfur trimer

¹A₁

C_2v

619

S₃

Sulfur trimer

620

S₃⁺

Sulfur trimer cation

²B₂

C_2v

621

SeO₂

Selenium dioxide

¹A₁

C_2v

622

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

623

HCCO

ketenyl radical

²Π

C_∞v

624

HCCO

ketenyl radical

²A^"

C_s

625

HCNO

fulminic acid

¹Σ

C_∞v

626

HCNO

fulminic acid

¹A^'

C_s

627

HNCS

Isothiocyanic acid

628

HSCN

thiocyanic acid

¹A^'

C_s

629

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

630

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

631

HCOO

formate neutral radical

²A^'

C_s

632

HOCO

Hydrocarboxyl radical

¹A^'

cis

633

HOCO

Hydrocarboxyl radical

¹A^'

trans

634

O₃H⁺

protonated ozone

¹A^'

C_s

635

O₃H⁺

protonated ozone

636

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

637

C₂H₂O

Oxirene

¹A₁

C_2v

638

CH₂CO

Ketene

¹A₁

C_2v

639

CH₂CS

Thioketene

640

Be(OH)₂

Beryllium hydroxide

641

NH₂NO

Nitrosamide

¹A

C₁

642

H₂COO

Dioxymethyl radical

²A^'

C_s

643

H₂COO⁺

dioxymethyl cation

²A^'

C_s

644

HCOOH

Formic acid

¹A^'

C_s

645

HCOOH

Formic acid

646

H₂O₃

Hydrogen trioxide

¹A

C₂

647

HSSSH

trisulfane

¹A^'

C_s

648

NaOCH₃

Sodium methoxide

¹A₁

C_3v

649

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

650

BH₃CO

Borane carbonyl

¹A₁

C_3v

651

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

652

CH₂COH⁺

ketene, protonated

653

CH₂NOH

formaldoxime

¹A^'

C_s

654

CH₃NO

nitrosomethane

¹A^'

C_s

655

CHONH₂

formamide

¹A^'

Planar

656

CHONH₂

formamide

¹A

Non-Planar

657

CNOH₃

1,2-oxaziridine

¹A

C₁

658

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

659

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

660

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

661

CHSNH₂

thioformamide

662

NHCHSH

Methanimidothioic acid

663

C₂H₄O

Ethylene oxide

¹A₁

C_2v

664

C₂H₄O⁺

ethylene oxide cation

665

CH₃CHO

Acetaldehyde

¹A^'

C_s

666

CH₃CHO⁺

acetaldehyde cation

667

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

668

C₂H₄S

Thiirane

¹A₁

C_2v

669

CH₂CHSH

Ethenethiol

670

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

671

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

672

NH₂CHOH⁺

Formamide, O-protonated

673

CH₂(OH)₂

methanediol

¹A

C₂

674

CH₃SSH

Hydrogen methyl disulfide

675

HSCH₂SH

Methanedithiol

676

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

677

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

678

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

679

NH₂CH₂OH

aminomethanol

680

CH₃CH₂SH

ethanethiol

¹A^'

C_s

681

CH₃CH₂SH

ethanethiol

¹A

C₁

682

CH₃SCH₃⁺

dimethyl sulfide cation

683

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

684

CuF₂

Copper difluoride

²Π_g

D_∞h

685

CNF

iso cyanogen fluoride

¹Σ

C_∞v

686

BrCN

Cyanogen bromide

¹Σ

C_∞v

687

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

688

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

689

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

690

FCO

Carbonyl fluoride

²A^'

C_s

691

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

692

ClCO

carbonyl monochloride

²A^'

C_s

693

BF₂

Boron difluoride radical

²A₁

C_2v

694

FNS

Thionitrosyl fluoride

¹A^'

C_s

695

FSN

Thiazyl fluoride

¹A^'

C_s

696

OPCl

Phosphorus oxychloride

697

CF₂

Difluoromethylene

¹A₁

D_∞h

698

CFCl

chlorofluoromethylene

¹A^'

C_s

699

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

700

GeF₂

Germanium difluoride

¹A₁

C_2v

701

CBr₂

dibromomethylene

¹A₁

C_2v

702

CBr₂

dibromomethylene

³B₁

C_2v

703

OClO^-

Chlorine dioxide anion

¹A^'

C_s

704

ClSO

Sulfur chloride oxide

²A^"

C_s

705

BrOO

Bromine dioxide

706

OBrO

Bromine dioxide radical

²B₁

C_2v

707

PF₂

Phosphorus difluoride

708

FClO

chlorosyl fluoride

¹A^'

C_s

709

ClOF

Chlorine hypofluorite

¹A^'

C_s

710

SF₂

sulfur difluoride

¹A₁

C_2v

711

SF₂^-

sulfur difluoride anion

²A^'

C_s

712

SF₂^-

sulfur difluoride anion

²Π

D_∞h

713

SCl₂

Sulfur dichloride

¹A₁

C_2v

714

F₃^-

trifluoride anion

¹Σ_g

D_∞h

715

F₃^-

trifluoride anion

¹Σ

C_∞v

716

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

717

SFCl

Sulfur chloride fluoride

718

HCCCl

Chloroacetylene

¹Σ

C_∞v

719

HCCBr

bromoacetylene

¹Σ

C_∞v

720

HFCO⁺

formyl fluoride cation

²A^'

C_s

721

CHCl₂

dichloromethyl radical

²B₁

C_2v

722

CHCl₂

dichloromethyl radical

²A^'

C_s

723

CHF₂⁺

difluoromethyl cation

724

CHFCl

Chlorofluoromethyl radical

725

CHFCl⁺

Chlorofluoromethyl cation

726

CHCl₂⁺

dichloromethyl cation

727

CHBr₂

dibromomethyl radical

728

NHF₂

difluoramine

729

NHCl₂

dichloroamine

730

SiH₂F₂

difluorosilane

731

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

732

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

733

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

734

CH₂Br₂

dibromomethane

¹A₁

C_2v

735

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

736

CH₃MgBr

Methyl Magnesium Bromide

737

CH₂FOH

fluoromethanol

738

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

739

CHClCH₃

1-chloroethyl radical

²A

C₁

740

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

741

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

742

C₄

Carbon tetramer

³Σ_g

D_∞h

743

C₄

Carbon tetramer

744

C₄H₂

Diacetylene

¹Σ_g

D_∞h

745

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

746

C₄H₄

cyclobutadiene

¹A_g

D_2h

747

C₄H₄

Tetrahedrane

748

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

749

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

750

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

751

C₄H₈

methylcyclopropane

¹A^'

C_s

752

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

753

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

754

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

755

Li₃N

trilithium nitride

¹A^'

D_3h

756

Li₃N

trilithium nitride

¹A₁

C_3v

757

C₂N₂

Cyanogen

¹Σ_g

D_∞h

758

As₄

Arsenic tetramer

¹A₁

T_d

759

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

760

H₂CNCN

cyanamide, methylene

761

HNCCNH

Ethenediimine

762

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

763

CH₃N₃

methyl azide

¹A^'

C_s

764

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

765

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

766

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

767

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

768

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

769

H₂NCHCHNH₂

diaminoethylene

770

CH₇N₃

triaminomethane

771

C₄H₈

cyclobutane

¹A₁

D_2d

772

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

773

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

774

N(SiH₃)₃

trisilylamine

775

(CH₃)₃NH⁺

protonated trimethyl amine

776

C₃O

Tricarbon monoxide

¹Σ

C_∞v

777

ONNO

NO dimer

¹A_g

trans C2H

778

ONNO

NO dimer

¹A₁

cis C2V

779

S₂N₂

Disulfur dinitride

¹A_G

D_2h

780

CS₃^--

Carbonotrithioate

781

NO₃^-

nitrate anion

¹A₁^'

D_3h

782

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

783

SO₃

Sulfur trioxide

¹A₁^'

D_3h

784

S₄

Sulfur tetramer

785

S₄

Sulfur tetramer

786

S₄

Sulfur tetramer

787

NH₂NO₂

nitramide

¹A^'

C_s

788

C₃H₂O

Propadienal

789

C₃H₂O

Propadienal

790

CH₃NCO

methylisocyante

791

HOCH₂CN

cyanomethanol

792

CH₃NO₂

Methane, nitro-

¹A^'

C_s

793

NH₂COOH

Carbamic acid

¹A^'

C_s

794

H₃AlO₃

Aluminum hydroxide

795

NH₂CONH₂

Urea

¹A

C₂

796

NH₂CONH₂

Urea

¹A^'

C_s

797

NH₂CONH₂

Urea

¹A₁

C_2v

798

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

799

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

800

CH₃COCH₂

Acetonyl radical

²A^"

C_s

801

CH₂C(OH)NH₂

1-amino vinyl alchohol

802

CH₃C(OH)=NH

Ethaninidic acid

803

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

804

HCONHCH₃

N-methylformamide

¹A^'

CS cis

805

HCONHCH₃

N-methylformamide

¹A^'

CS trans

806

CH₃CSNH₂

Ethanethioamide

807

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

808

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

809

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

810

C₃H₅OH

Cyclopropanol

¹A

C₁

811

C₃H₆O

2-Propen-1-ol

¹A

C₁

812

C₃H₆O

Acetone enol

¹A^'

C_s

813

C₃H₆O

Oxetane

¹A₁

C_2v

814

C₃H₆O

Oxetane

¹A^'

C_s

815

CH₃CH₂CHO

Propanal

¹A^'

C_s

816

CH₃COCH₃^-

acetone anion

²A^'

C_s

817

Li₂F₂

Lithium fluoride dimer

818

FNO₂

Nitryl fluoride

¹A₁

C_2v

819

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

820

CF₂O⁺

Carbonic difluoride cation

821

Cl₂CS

Thiophosgene

¹A₁

C_2v

822

BF₃

Borane, trifluoro-

¹A^'

D_3h

823

BF₃⁺

boron trifluoride cation

²B₂

C_2v

824

BF₃⁺

boron trifluoride cation

825

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

826

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

827

BCl₃⁺

Boron Trichloride cation

828

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

829

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

830

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

831

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

832

CF₂Cl

difluorochloromethyl radical

833

SiF₃

Silicon trifluoride radical

²A₁

C_3v

834

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

835

CFCl₂

dichlorofluoromethyl radical

836

CBr₃

tribromomethyl radical

837

ClO₂F

Chloryl fluoride

¹A^'

C_s

838

F₂SO

Thionyl Fluoride

¹A^'

C_s

839

ClOOCl

Dichlorine dioxide

¹A

C₂

840

SSCl₂

Thiothionyl chloride

841

NCl₃

nitrogen trichloride

¹A₁

C_3v

842

AsCl₃

Arsenous trichloride

¹A₁

C_3v

843

SF₃

Sulfur trifluoride

²A^'

C_s

844

ClF₃

Chlorine trifluoride

¹A₁

C_2v

845

HClO₃

Chloric Acid

¹A^'

C_s

846

HClO₃

Chloric Acid

¹A

C₁

847

SiHF₃

trifluorosilane

848

CDCl₃

trichloromethane-d

¹A₁

C_3v

849

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

850

CHFClBr

fluorochlorobromomethane

¹A

C₁

851

CHBr₂F

dibromofluoromethane

852

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

853

AsF₃H⁺

Arsenic trifluoride, protonated

854

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

855

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

856

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

857

CHBrCHBr

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

858

CHBrCHBr

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

859

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

860

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

861

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

862

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

863

CH₂CHCH₂F

Allyl Fluoride

864

CH₂FCH₂OH

2-fluoroethanol

865

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

866

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

867

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

868

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

869

B₅H₉

pentaborane9

870

C₅H₄

pentatetraene

871

C₅H₆

Propellane

¹A₁

D_3h

872

C₅H₈

Bicyclo[1.1.1]pentane

873

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

874

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

875

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

876

C₄H₄N

pyrrolide radical

²A₂

C_2v

877

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

878

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

879

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

880

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

881

C₄H₅N

Pyrrole

¹A₁

C_2v

882

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

883

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

884

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

885

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

886

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

887

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

888

ONONO

Nitrosyl nitrite

¹A₁

C_2v

889

HOONO₂

peroxy nitric acid

¹A

C₁

890

CHOOCHO

diformyl ether

891

C₃H₃NO

Oxazole

¹A^'

C_s

892

C₃H₃NS

Thiazole

893

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

894

C₄H₄Se

selenophene

895

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

896

CH₂CHSCHCH₂

Divinyl sulfide

897

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

898

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

899

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

900

C₄H₁₀O

Methyl propyl ether

¹A

C₁

901

BrONO₂

Bromine nitrate

¹A^'

C_s

902

TiF₄

Titanium tetrafluoride

¹A₁

T_d

903

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

904

CBrCl₂F

bromodichlorofluoromethane

905

CBr₂ClF

dibromochlorofluoromethane

906

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

907

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

908

SeF₄

Selenium tetrafluoride

909

CH₂ClCCCl

1,3-dichloropropyne

910

CHCl₂CCH

3,3-dichloropropyne

911

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

912

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

913

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

914

C₂H₂N₂O

Furazan

915

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

916

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

917

C₆H₂

hexatriyne

¹Σ_g

D_∞h

918

C₆H₆

Prismane

919

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

920

C₆H₆

Benzvalene

¹A₁

C_2v

921

C₆H₆

Dewar Benzene

922

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

923

N₃P₃

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

924

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

925

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

926

C₃H₂O₃

vinylene carbonate

927

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

928

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

929

C₅H₆O

2H-Pyran

930

C₅H₆O

Pentadienal

931

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

932

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

933

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

934

C₄F₂

difluorobutadiyne

935

C₂ClF₃

Ethene, chlorotrifluoro-

936

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

937

CFClCClF

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

¹A_G

C_2h

938

CFClCFCl

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

¹A₁

C_2v

939

SiF₅^-

silicon pentafluoride anion

940

CHFClCHClF

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

¹A_G

C_i

941

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

942

CHFClCHFCl

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

¹A

C₂

943

CHCl₂CHCl₂

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

944

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

945

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

946

F₂CCCF₂

tetrafluoroallene

947

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

948

SeF₆

Selenium hexafluoride

¹A_1G

O_h

949

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

950

S₄N₄

Tetrasulfur tetranitride

951

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

952

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

953

C₆H₅NO

nitrosobenzene

¹A^'

C_s

954

C(CN)₄

tetracyanomethane

¹A₁

T_d

955

C₃F₆

hexafluoropropene

956

C₁₀H₈

naphthalene

¹A_g

D_2h

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	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	KH	Potassium hydride	kh
19	KH⁺	Potassium hydrogen cation	kh+
20	Ca	Calcium atom	ca
21	Ca^-	Calcium atom anion	ca-
22	Ca⁺	Calcium atom cation	ca+
23	Zn	Zinc atom	zn
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	Ti	Titanium atom	ti
48	Ti^-	Titanium atom anion	ti-
49	Ti⁺	Titanium atom cation	ti+
50	Ge	Germanium atom	ge
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH	Methylidyne	ch
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂^-	silicon dihydride anion	sih2-
57	SiH₂⁺	silicon dihydride cation	sih2+
58	SiH₃^-	Silyl anion	sih3-
59	GeH₃	Germyl radical	geh3
60	CH₄⁺	Methane cation	ch4+
61	SiH₄⁺	Silane cation	sih4+
62	SnH₄	Stannane	snh4
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	AsH	Arsenic monohydride	ash
71	SbH	Antimony monohydride	sbh
72	ND₂	Amidogen-d2	nd2
73	NH₂^-	amino anion	nh2-
74	PH₂	Phosphino radical	ph2
75	PH₂^-	Phosphino anion	ph2-
76	PH₂⁺	Phosphino cation	ph2+
77	AsH₂	Arsenic dihydride	ash2
78	ND₃	Ammonia-d3	nd3
79	AsH₃⁺	Arsine cation	ash3+
80	SbH₃	Stibine	sbh3
81	AsH₄⁺	Arsonium	ash4+
82	Cr	Chromium atom	cr
83	Te	Tellurium atom	te
84	Te⁺	Tellurium atom cation	te+
85	DO	Hydroxyl-d	od
86	DS	Mercapto-d	ds
87	TeH	Telluryl radical	teh
88	D₂O	Deuterium oxide	d2o
89	D₂S	Hydrogen sulfide-d2	d2s
90	H₂Te	Hydrogen Telluride	h2te
91	Mn	Manganese atom	mn
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	DF	Hydrofluoric acid-d	df
96	HF^-	hydrogen fluoride anion	hf-
97	HF⁺	hydrogen fluoride cation	hf+
98	DCl	Hydrochloric acid-d	dcl
99	HCl^-	hydrogen chloride anion	hcl-
100	HI	Hydrogen iodide	hi
101	HI⁺	Hydrogen iodide cation	hi+
102	H₂F⁺	dihydrogen fluoride cation	h2f+
103	H₂I⁺	Iodonium	h2i+
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Xe	Xenon atom	xe
107	NeH⁺	neon hydrogen cation	neh+
108	XeH⁺	Xenon, protonated	xeh+
109	Co	Cobalt atom	cobalt
110	Ni	Nickel atom	ni
111	Li₂^-	lithium diatomic anion	li2-
112	NaLi	lithium sodium	lina
113	NaLi^-	lithium sodium anion	lina-
114	NaLi⁺	lithium sodium cation	lina+
115	LiK	Lithium Potassium	lik
116	NaK	Sodium Potassium	nak
117	NaK⁺	Sodium Potassium diatomic cation	nak+
118	K₂	Potassium diatomic	k2
119	Cu₂	Copper diatomic	cu2
120	LiBe	Lithium Beryllium	libe
121	LiMg	Lithium magnesium	limg
122	NaBe	Sodium Beryllium	nabe
123	NaMg	Sodium Magnesium	namg
124	Be₂^-	Beryllium diatomic anion	be2-
125	Be₂⁺	Beryllium diatomic cation	be2+
126	Mg₂^-	magnesium diatomic anion	mg2-
127	Mg₂⁺	magnesium diatomic cation	mg2+
128	Ca₂	Calcium diatomic	ca2
129	B₂^-	Boron diatomic anion	b2-
130	Al₂	Aluminum diatomic	al2
131	Al₂^-	aluminum diatomic anion	al2-
132	Al₂⁺	aluminum diatomic cation	al2+
133	CaC	Calcium monocarbide	cac
134	BC^-	boron monocarbide anion	bc-
135	BC⁺	boron monocarbide cation	bc+
136	C₂^-	carbon diatomic anion	c2-
137	SiC^-	silicon monocarbide anion	sic-
138	SiC⁺	silicon monocarbide cation	sic+
139	Si₂	Silicon diatomic	si2
140	Si₂^-	silcon diatomic anion	si2-
141	Si₂⁺	silcon diatomic cation	si2+
142	GeC	Germanium monocarbide	gec
143	Ge₂	Germanium diatomic	ge2
144	C₂H⁺	Ethynyl cation	c2h+
145	ZnCH₂	Zinc methylene	znch2
146	CCH₂	vinylidene	vinylidene
147	Si₂H₂	disilyne	si2h2
148	CuCH₃	monomethyl copper	cuch3
149	ZnCH₃	Zinc monomethyl	znch3
150	CH₃CH	methylmethylene	ch3ch
151	CH₂SiH₂	silaethylene	ch2sih2
152	C₂H₅⁺	Ethyl cation	c2h5+
153	C₂H₆⁺	ethane cation	c2h6+
154	CH₃SiH₃	methyl silane	ch3sih3
155	GeH₃CH₃	methyl germane	geh3ch3
156	C₂H₇⁺	Ethane, protonated	c2h7+
157	LiN	Lithium Nitride	lin
158	LiN⁺	Lithium Nitride cation	lin+
159	BeN^-	Beryllium mononitride anion	ben-
160	BN^-	boron nitride anion	bn-
161	AlN^-	aluminum mononitride anion	aln-
162	AlN⁺	aluminum mononitride cation	aln+
163	BN⁺	boron nitride cation	bn+
164	AlN	Aluminum nitride	aln
165	CN⁺	Cyano cation	cn+
166	CP	Carbon monophosphide	cp
167	CP^-	carbon monophosphide anion	cp-
168	CP⁺	carbon monophosphide cation	cp+
169	SiN	Silicon nitride	sin
170	SiN^-	silicon mononitride anion	sin-
171	SiN⁺	silicon mononitride cation	sin+
172	SiP^-	Silicon monophosphide anion	sip-
173	SiP⁺	Silicon monophosphide cation	sip+
174	TiN	Titanium mononitride	tin
175	PN	Phosphorus mononitride	pn
176	PN^-	phosphorus nitride anion	pn-
177	PN⁺	phosphorus nitride cation	pn+
178	P₂^-	phosphorus diatomic anion	p2-
179	P₂⁺	phosphorus diatomic cation	p2+
180	SbN	Antimony nitride	sbn
181	As₂	Arsenic diatomic	as2
182	HNB	hydrogen nitrogen boron	hnb
183	HNC	hydrogen isocyanide	hnc
184	HCN^-	Hydrogen cyanide anion	hcn-
185	HCP	Phosphaethyne	hcp
186	HCP⁺	Phosphaethyne cation	hcp+
187	NNH	Dinitrogen monohydride	nnh
188	HPO	Hydrogen phosphorus oxide	hpo
189	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
190	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
191	H₂CN⁺	hydrocyanonium cation	h2cn+
192	HCNH⁺	N-protonated HCN	hcnh+
193	H₂NN	Isodiazene	h2nn
194	P₂H₄	Diphosphine	p2h4
195	CH₃PH₂	Methyl phosphine	ch3ph2
196	CH₃NH₃⁺	protonated methylamine	ch3nh3+
197	LiO^-	lithium oxide anion	lio-
198	LiO⁺	lithium oxide cation	lio+
199	NaO^-	sodium oxide anion	nao-
200	NaO⁺	sodium oxide cation	nao+
201	KO	Potassium monoxide	ko
202	KO⁺	Potassium monoxide cation	ko+
203	CuO	Copper Monoxide	cuo
204	LiSe	Lithium monoselenide	lise
205	BeO^-	Beryllium monoxide anion	beo-
206	BeS	beryllium sulfide	bes
207	MgO	magnesium oxide	mgo
208	MgO^-	magnesium oxide anion	mgo-
209	MgO⁺	magnesium oxide cation	mgo+
210	CaO	Calcium monoxide	cao
211	MgS	magnesium sulfide	mgs
212	MgS^-	magnesium sulfide anion	mgs-
213	MgS⁺	magnesium sulfide cation	mgs+
214	CaS	Calcium sulfide	cas
215	ZnO	zinc monoxide	zno
216	ZnS	Zinc sulfide	zns
217	BeS^-	Beryllium monosulfide anion	bes-
218	BeS⁺	Beryllium monosulfide cation	bes+
219	BO^-	boron monoxide anion	bo-
220	AlO	Aluminum monoxide	alo
221	AlO^-	Aluminum monoxide anion	alo-
222	AlO⁺	aluminum monoxide cation	alo+
223	BS	boron sulfide	bs
224	BS^-	boron monosulfide anion	bs-
225	BS⁺	boron monosulfide cation	bs+
226	AlS	Aluminum sulfide	als
227	AlS^-	aluminum monosulfide anion	als-
228	AlS⁺	aluminum monosulfide cation	als+
229	GaS	Gallium monosulfide	gas
230	BO⁺	boron monoxide cation	bo+
231	CS	carbon monosulfide	cs
232	CS^-	carbon monosulfide anion	cs-
233	CS⁺	carbon monosulfide cation	cs+
234	SiO	Silicon monoxide	sio
235	SiO^-	silicon monoxide anion	sio-
236	SiO⁺	silicon monoxide cation	sio+
237	SiS	silicon monosulfide	sis
238	SiS^-	silicon monosulfide anion	sis-
239	SiS⁺	silicon monosulfide cation	sis+
240	CSe	Carbon monoselenide	cse
241	CSe^-	Carbon monoselenide anion	cse-
242	CSe⁺	Carbon monoselenide cation	cse+
243	GeSe	Germanium monoselenide	gese
244	NS⁺	nitrogen sulfide cation	ns+
245	PO^-	phosphorus monoxide anion	po-
246	PO⁺	phosphorus monoxide cation	po+
247	PS^-	phosphorus monosulfide anion	ps-
248	PS⁺	phosphorus monosulfide cation	ps+
249	AsO	Arsenic monoxide	aso
250	O₂^--	dioxygen dianion	o2--
251	SO^-	sulfur monoxide anion	so-
252	S₂^-	sulfur diatomic anion	s2-
253	S₂⁺	sulfur diatomic cation	s2+
254	SeO^-	selenium monoxide anion	seo-
255	SeO⁺	selenium monoxide cation	seo+
256	SeS	Selenium monosulfide	ses
257	SeS^-	selenium monosulfide anion	ses-
258	SeS⁺	selenium monosulfide cation	ses+
259	TeO	Tellurium monoxide	teo
260	Se₂	Selenium diatomic	se2
261	Se₂^-	selenium diatomic anion	se2-
262	Se₂⁺	selenium diatomic cation	se2+
263	Te₂	Tellurium diatomic	te2
264	NaOH	sodium hydroxide	naoh
265	KOH	Potassium hydroxide	koh
266	MgOH	magnesium hydroxide	mgoh
267	CaOH	Calcium monohydroxide	caoh
268	HBS	hydrogen boron sulfide	hbs
269	HCO	Formyl radical	hco
270	HCO⁺	Formyl cation	hco+
271	HCS	Thioformyl radical	hcs
272	HCS^-	Thioformyl anion	hcs-
273	HCS⁺	Thioformyl cation	hcs+
274	HNO	Nitrosyl hydride	hno
275	HNO^-	Nitrosyl hydride anion	hno-
276	HNS	Sulfur imide	hns
277	HNS^-	Sulfur imide anion	hns-
278	HO₂^-	Hydroperoxy anion	ho2-
279	H₂CSe	Selenoformaldehyde	h2cse
280	H₂Se₂	hydrogen diselenide	h2se2
281	CH₃O	Methoxy radical	ch3o
282	CH₃S	thiomethoxy	ch3s
283	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
284	CH₃SeH	Methane selenol	ch3seh
285	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
286	H₂ONH₃	Water Ammonia Dimer	h2onh3
287	LiCl^-	lithium chloride anion	licl-
288	LiCl⁺	lithium chloride cation	licl+
289	NaF^-	sodium fluoride anion	naf-
290	KF	Potassium Fluoride	kf
291	NaCl^-	sodium chloride anion	nacl-
292	NaCl⁺	sodium chloride cation	nacl+
293	KCl	Potassium Chloride	kcl
294	CuF	Copper monofluoride	cuf
295	LiBr^-	lithium bromide anion	libr-
296	LiBr⁺	lithium bromide cation	libr+
297	CuCl	Copper monochloride	cucl
298	NaBr	Sodium Bromide	nabr
299	NaBr^-	sodium bromide anion	nabr-
300	NaBr⁺	sodium bromide cation	nabr+
301	KBr	Potassium Bromide	kbr
302	LiI	Lithium Iodide	lii
303	NaI	Sodium Iodide	nai
304	KI	Potassium Iodide	ki
305	LiF^-	lithium fluoride anion	lif-
306	BeF	Beryllium monofluoride	bef
307	BeF⁺	Beryllium monofluoride cation	bef+
308	BeCl	beryllium monochloride	becl
309	MgF	Magnesium monofluoride	mgf
310	MgF^-	magnesium fluoride anion	mgf-
311	CaF	Calcium monofluoride	caf
312	MgCl	magnesium monochloride	mgcl
313	MgCl^-	magnesium monochloride anion	mgcl-
314	MgCl⁺	magnesium monochloride cation	mgcl+
315	CaCl	calcium monochloride	cacl
316	ZnF^-	Zinc monofluoride anion	znf-
317	ZnF⁺	Zinc monofluoride cation	znf+
318	ZnCl	Zinc monochloride	zncl
319	CaBr	Calcium monobromide	cabr
320	BeCl^-	beryllium monochloride anion	becl-
321	BeCl⁺	beryllium monochloride cation	becl+
322	BF^-	Boron monofluoride anion	bf-
323	BF⁺	Boron monofluoride cation	bf+
324	AlF	Aluminum monofluoride	alf
325	AlF^-	Aluminum monofluoride anion	alf-
326	AlF⁺	Aluminum monofluoride cation	alf+
327	BCl	boron monochloride	bcl
328	BCl^-	boron monochloride anion	bcl-
329	BCl⁺	boron monochloride cation	bcl+
330	AlCl^-	aluminum monochloride anion	alcl-
331	AlCl⁺	aluminum monochloride cation	alcl+
332	AlI	Aluminum monoiodide	ali
333	GaBr	Gallium monobromide	gabr
334	CF^-	carbon monofluoride anion	cf-
335	CF⁺	carbon monofluoride cation	cf+
336	CCl	carbon monochloride	ccl
337	CCl^-	carbon monochloride anion	ccl-
338	CCl⁺	carbon monochloride cation	ccl+
339	SiCl	Clorosilylidyne	sicl
340	SiCl^-	silicon monochloride anion	sicl-
341	SiCl⁺	silicon monochloride cation	sicl+
342	GeF	Germanium monofluoride	gef
343	GeCl	Germanium monochloride	gecl
344	NF	nitrogen fluoride	nf
345	NF^-	nitrogen monofluorine anion	nf-
346	NF⁺	nitrogen monofluoirde cation	nf+
347	NCl^-	nitrogen monochloride anion	ncl-
348	NCl⁺	nitrogen monochloride cation	ncl+
349	PF	phosphorus monofluoride	pf
350	PF^-	phosphorus monofluoride anion	pf-
351	PF⁺	phosphorus monofluoride cation	pf+
352	PCl	phosphorus chloride	pcl
353	PCl^-	phosphorus monochloride anion	pcl-
354	PCl⁺	phosphorus monochloride cation	pcl+
355	SbF	Antimony monofluoride	sbf
356	SbCl	Antimony monochloride	sbcl
357	FO^-	flourine oxide anion	fo-
358	FO⁺	fluorine monoxide cation	fo+
359	ClO	Monochlorine monoxide	clo
360	ClO^-	chlorine monoxide anion	clo-
361	ClO⁺	chlorine monoxide cation	clo+
362	SF^-	sulfur monofluoride anion	sf-
363	SF⁺	sulfur monofluoride cation	sf+
364	SCl^-	sulfur monochloride anion	scl-
365	SCl⁺	sulfur monochloride cation	scl+
366	BrO⁺	Bromine monoxide cation	bro+
367	SBr	Sulfur monobromide radical	sbr
368	SBr⁺	Sulfur monobromide cation	sbr+
369	IO	Iodine monoxide	io
370	SeBr	Selenium monobromide	sebr
371	ClF^-	clorine monofluoride anion	clf-
372	BrF^-	bromine fluoride anion	brf-
373	BrF⁺	bromine fluoride cation	brf+
374	BrCl^-	bromine chloride anion	brcl-
375	BrCl⁺	bromine chloride cation	brcl+
376	IF	Iodine monofluoride	if
377	ICl	Iodine monochloride	icl
378	IBr	Iodine monobromide	ibr
379	I₂	Iodine diatomic	i2
380	I₂⁺	Iodine diatomic cation	i2+
381	HSiF	fluorosilylene	hsif
382	HSiCl	Chlorosilylene	hsicl
383	HSiBr	monobromosilylene	hsibr
384	CHBr	bromomethylene	chbr
385	HOF	Hypofluorous acid	hfo
386	DOCl	Hypochlorous acid-d	docl
387	HOI	Hypoiodous acid	hoi
388	FHF	Hydrogen difluoride	fhf
389	FHF^-	Hydrogen difluoride anion	fhf-
390	NH₂F	monofluoroamine	nh2f
391	H₂F₂	Hydrogen fluoride dimer	h2f2
392	CH₃Cl⁺	Methyl chloride cation	ch3cl+
393	SiH₃F	monofluorosilane	sih3f
394	GeH₃F	monofluorogermane	geh3f
395	GeH₃Cl	monochlorogermane	geh3cl
396	SiH₃Br	bromosilane	sih3br
397	CH₃I	methyl iodide	ch3i
398	SiH₃I	Silyl Iodide	sih3i
399	Ne₂	Neon diatomic	ne2
400	C₃⁺	carbon trimer cation	c3+
401	SiC₂	Silicon dicarbide	sic2
402	C₃H₃	Propargyl radical	propargyl
403	C₃H₃^-	Propargyl anion	c3h3-
404	C₃H₃⁺	cyclopropenyl cation	cpr+
405	C₃H₃⁺	Propargyl cation	c3h3+
406	CH₂CCH₂	allene	allene
407	C₃H₅⁺	Allyl cation	allyl+
408	Zn(CH₃)₂	dimethyl zinc	dmz
409	SiH₂(CH₃)₂	dimethylsilane	dms
410	KCN	Potassium cyanide	kcn
411	CuCN	Copper cyanide	cucn
412	AlCN	Aluminum monocyanide	alcn
413	AlNC	Aluminum isocyanide	alnc
414	CNN	Diazocarbene	cnn
415	N₃^-	azide anion	n3-
416	HCNN	diazomethyl radical	hcnn
417	HN₃	hydrogen azide	hn3
418	CH₂N₂	diazirine	ch2n2
419	CH₂NN	diazomethane	ch2nn
420	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
421	CH₃CN⁺	Acetonitrile cation	ch3cn+
422	CH₃NC	methyl isocyanide	ch3nc
423	NHCHNH₂	aminomethanimine	cn2h4
424	C₂H₅N	Aziridine	c2h5n
425	CH₂CHNH₂	aminoethene	aminoethene
426	CH₂NCH₃	N-methylmethanimine	nmm
427	NH₂BHNH₂	diaminoborane	nh2bhnh2
428	CH₃NHCH₃	Dimethylamine	ch3nhch3
429	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
430	Li₂O⁺	dilithium oxide cation	li2o+
431	LiO₂	Lithium dioxide	lio2
432	CNO^-	fulminate	cno-
433	NCO^-	cyanate	nco-
434	SCN	thiocyanato radical	scn
435	SCN^-	thiocyanide anion	scn-
436	BO₂	Boron dioxide	bo2
437	BO₂^-	Boron dioxide anion	bo2-
438	BO₂⁺	Boron dioxide cation	bo2+
439	N₂O⁺	Nitrous oxide cation	n2o+
440	CO₂^-	Carbon dioxide anion	co2-
441	OCS⁺	Carbonyl sulfide cation	cos+
442	SiO₂	silicon dioxide	sio2
443	CS₂⁺	Carbon disulfide cation	cs2+
444	TiO₂	Titanium dioxide	tio2
445	GeO₂	Germanium dioxide	geo2
446	SCTe	Carbon sulfide Telluride	scte
447	NO₂^-	Nitrogen dioxide anion	no2-
448	PO₂	Phosphorus dioxide	po2
449	PO₂^-	Phosphorus dioxide anion	po2-
450	PO₂⁺	Phosphorus dioxide cation	po2+
451	O₃^-	Ozone anion	o3-
452	O₃⁺	Ozone cation	o3+
453	SO₂^-	Sulfur dioxide anion	so2-
454	SO₂⁺	Sulfur dioxide cation	so2+
455	SSO	Disulfur monoxide	sso
456	S₃^-	Sulfur trimer anion	s3-
457	TeO₂	Tellurium Dioxide	teo2
458	CS₂H⁺	Carbon disulfide, protonated	cs2h+
459	HNCO	Isocyanic acid	hnco
460	HOCN	cyanic acid	hocn
461	HCO₂^-	formate anion	hco2-
462	HNNO	nitrosoazane	hnno
463	HOCO⁺	Hydrocarboxyl cation	hoco+
464	HNO₂	Nitrous acid	hno2
465	HNO₂⁺	nitrous acid cation	hno2+
466	CH₂CO⁺	Ketene cation	ch2co+
467	HCCOH	ethynol	hccoh
468	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
469	CH₂O₂	Dioxirane	diox
470	CH₂CHO	Vinyloxy radical	ch2cho
471	CH₃CO	Acetyl radical	ch3co
472	CH₃CO^-	Acetyl anion	ch3co-
473	CH₃CO⁺	acetyl cation	ch3co+
474	CH₂OOH	CH2OOH radical	ch2ooh
475	CH₃OO	methylperoxy radical	ch3oo
476	CH₃OO^-	methylperoxy anion	ch3oo-
477	CH₃OO⁺	methylperoxy cation	ch3oo+
478	CH₂CHOH	ethenol	ch2choh
479	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
480	CH₃OOH	Methyl peroxide	ch3ooh
481	H₂OH₂CO	water formaldehyde dimer	h2oh2co
482	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
483	CH₃CH₂O	Ethoxy radical	ethoxy
484	CH₃OCH₂	methoxymethyl radical	ch3och2
485	CH₃CH₂OH	Ethanol	etoh
486	CH₃OCH₃	Dimethyl ether	meome
487	CH₃SCH₃	Dimethyl sulfide	mesme
488	CH₃OHH₂O	methanol water dimer	ch3ohh2o
489	H₂OCH₃OH	water methanol dimer	h2och3oh
490	ZnF₂	Zinc difluoride	znf2
491	FCN	Cyanogen fluoride	fcn
492	ClCN	chlorocyanogen	clcn
493	ICN	Cyanogen iodide	icn
494	FBO	Boron monofluoride monoxide	fbo
495	MgCl₂	Magnesium dichloride	mgcl2
496	CaCl₂	Calcium Chloride	cacl2
497	ZnCl₂	Zinc dichloride	zncl2
498	BeBr₂	Beryllium bromide	bebr2
499	CaBr₂	Calcium dibromide	cabr2
500	CaF₂	Calcium difluoride	caf2

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+

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+

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

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-

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

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+

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

HF^-

hydrogen fluoride anion

hf-

HF⁺

hydrogen fluoride cation

hf+

DCl

Hydrochloric acid-d

dcl

HCl^-

hydrogen chloride anion

hcl-

100

Hydrogen iodide

101

HI⁺

Hydrogen iodide cation

hi+

102

H₂F⁺

dihydrogen fluoride cation

h2f+

103

H₂I⁺

Iodonium

h2i+

104

Ar⁺

Argon atom cation

ar+

105

Iron atom

106

Xenon atom

107

NeH⁺

neon hydrogen cation

neh+

108

XeH⁺

Xenon, protonated

xeh+

109

Cobalt atom

cobalt

110

Nickel atom

111

Li₂^-

lithium diatomic anion

li2-

112

NaLi

lithium sodium

lina

113

NaLi^-

lithium sodium anion

lina-

114

NaLi⁺

lithium sodium cation

lina+

115

LiK

Lithium Potassium

lik

116

NaK

Sodium Potassium

nak

117

NaK⁺

Sodium Potassium diatomic cation

nak+

118

K₂

Potassium diatomic

119

Cu₂

Copper diatomic

cu2

120

LiBe

Lithium Beryllium

libe

121

LiMg

Lithium magnesium

limg

122

NaBe

Sodium Beryllium

nabe

123

NaMg

Sodium Magnesium

namg

124

Be₂^-

Beryllium diatomic anion

be2-

125

Be₂⁺

Beryllium diatomic cation

be2+

126

Mg₂^-

magnesium diatomic anion

mg2-

127

Mg₂⁺

magnesium diatomic cation

mg2+

128

Ca₂

Calcium diatomic

ca2

129

B₂^-

Boron diatomic anion

b2-

130

Al₂

Aluminum diatomic

al2

131

Al₂^-

aluminum diatomic anion

al2-

132

Al₂⁺

aluminum diatomic cation

al2+

133

CaC

Calcium monocarbide

cac

134

BC^-

boron monocarbide anion

bc-

135

BC⁺

boron monocarbide cation

bc+

136

C₂^-

carbon diatomic anion

c2-

137

SiC^-

silicon monocarbide anion

sic-

138

SiC⁺

silicon monocarbide cation

sic+

139

Si₂

Silicon diatomic

si2

140

Si₂^-

silcon diatomic anion

si2-

141

Si₂⁺

silcon diatomic cation

si2+

142

GeC

Germanium monocarbide

gec

143

Ge₂

Germanium diatomic

ge2

144

C₂H⁺

Ethynyl cation

c2h+

145

ZnCH₂

Zinc methylene

znch2

146

CCH₂

vinylidene

147

Si₂H₂

disilyne

si2h2

148

CuCH₃

monomethyl copper

cuch3

149

ZnCH₃

Zinc monomethyl

znch3

150

CH₃CH

methylmethylene

ch3ch

151

CH₂SiH₂

silaethylene

ch2sih2

152

C₂H₅⁺

Ethyl cation

c2h5+

153

C₂H₆⁺

ethane cation

c2h6+

154

CH₃SiH₃

methyl silane

ch3sih3

155

GeH₃CH₃

methyl germane

geh3ch3

156

C₂H₇⁺

Ethane, protonated

c2h7+

157

LiN

Lithium Nitride

lin

158

LiN⁺

Lithium Nitride cation

lin+

159

BeN^-

Beryllium mononitride anion

ben-

160

BN^-

boron nitride anion

bn-

161

AlN^-

aluminum mononitride anion

aln-

162

AlN⁺

aluminum mononitride cation

aln+

163

BN⁺

boron nitride cation

bn+

164

AlN

Aluminum nitride

aln

165

CN⁺

Cyano cation

cn+

166

Carbon monophosphide

167

CP^-

carbon monophosphide anion

cp-

168

CP⁺

carbon monophosphide cation

cp+

169

SiN

Silicon nitride

sin

170

SiN^-

silicon mononitride anion

sin-

171

SiN⁺

silicon mononitride cation

sin+

172

SiP^-

Silicon monophosphide anion

sip-

173

SiP⁺

Silicon monophosphide cation

sip+

174

TiN

Titanium mononitride

tin

175

Phosphorus mononitride

176

PN^-

phosphorus nitride anion

pn-

177

PN⁺

phosphorus nitride cation

pn+

178

P₂^-

phosphorus diatomic anion

p2-

179

P₂⁺

phosphorus diatomic cation

p2+

180

SbN

Antimony nitride

sbn

181

As₂

Arsenic diatomic

as2

182

HNB

hydrogen nitrogen boron

hnb

183

HNC

hydrogen isocyanide

hnc

184

HCN^-

Hydrogen cyanide anion

hcn-

185

HCP

Phosphaethyne

hcp

186

HCP⁺

Phosphaethyne cation

hcp+

187

NNH

Dinitrogen monohydride

nnh

188

HPO

Hydrogen phosphorus oxide

hpo

189

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

190

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

191

H₂CN⁺

hydrocyanonium cation

h2cn+

192

HCNH⁺

N-protonated HCN

hcnh+

193

H₂NN

Isodiazene

h2nn

194

P₂H₄

Diphosphine

p2h4

195

CH₃PH₂

Methyl phosphine

ch3ph2

196

CH₃NH₃⁺

protonated methylamine

ch3nh3+

197

LiO^-

lithium oxide anion

lio-

198

LiO⁺

lithium oxide cation

lio+

199

NaO^-

sodium oxide anion

nao-

200

NaO⁺

sodium oxide cation

nao+

201

Potassium monoxide

202

KO⁺

Potassium monoxide cation

ko+

203

CuO

Copper Monoxide

cuo

204

LiSe

Lithium monoselenide

lise

205

BeO^-

Beryllium monoxide anion

beo-

206

BeS

beryllium sulfide

bes

207

MgO

magnesium oxide

mgo

208

MgO^-

magnesium oxide anion

mgo-

209

MgO⁺

magnesium oxide cation

mgo+

210

CaO

Calcium monoxide

cao

211

MgS

magnesium sulfide

mgs

212

MgS^-

magnesium sulfide anion

mgs-

213

MgS⁺

magnesium sulfide cation

mgs+

214

CaS

Calcium sulfide

cas

215

ZnO

zinc monoxide

zno

216

ZnS

Zinc sulfide

zns

217

BeS^-

Beryllium monosulfide anion

bes-

218

BeS⁺

Beryllium monosulfide cation

bes+

219

BO^-

boron monoxide anion

bo-

220

AlO

Aluminum monoxide

alo

221

AlO^-

Aluminum monoxide anion

alo-

222

AlO⁺

aluminum monoxide cation

alo+

223

boron sulfide

224

BS^-

boron monosulfide anion

bs-

225

BS⁺

boron monosulfide cation

bs+

226

AlS

Aluminum sulfide

als

227

AlS^-

aluminum monosulfide anion

als-

228

AlS⁺

aluminum monosulfide cation

als+

229

GaS

Gallium monosulfide

gas

230

BO⁺

boron monoxide cation

bo+

231

carbon monosulfide

232

CS^-

carbon monosulfide anion

cs-

233

CS⁺

carbon monosulfide cation

cs+

234

SiO

Silicon monoxide

sio

235

SiO^-

silicon monoxide anion

sio-

236

SiO⁺

silicon monoxide cation

sio+

237

SiS

silicon monosulfide

sis

238

SiS^-

silicon monosulfide anion

sis-

239

SiS⁺

silicon monosulfide cation

sis+

240

CSe

Carbon monoselenide

cse

241

CSe^-

Carbon monoselenide anion

cse-

242

CSe⁺

Carbon monoselenide cation

cse+

243

GeSe

Germanium monoselenide

gese

244

NS⁺

nitrogen sulfide cation

ns+

245

PO^-

phosphorus monoxide anion

po-

246

PO⁺

phosphorus monoxide cation

po+

247

PS^-

phosphorus monosulfide anion

ps-

248

PS⁺

phosphorus monosulfide cation

ps+

249

AsO

Arsenic monoxide

aso

250

O₂^--

dioxygen dianion

o2--

251

SO^-

sulfur monoxide anion

so-

252

S₂^-

sulfur diatomic anion

s2-

253

S₂⁺

sulfur diatomic cation

s2+

254

SeO^-

selenium monoxide anion

seo-

255

SeO⁺

selenium monoxide cation

seo+

256

SeS

Selenium monosulfide

ses

257

SeS^-

selenium monosulfide anion

ses-

258

SeS⁺

selenium monosulfide cation

ses+

259

TeO

Tellurium monoxide

teo

260

Se₂

Selenium diatomic

se2

261

Se₂^-

selenium diatomic anion

se2-

262

Se₂⁺

selenium diatomic cation

se2+

263

Te₂

Tellurium diatomic

te2

264

NaOH

sodium hydroxide

naoh

265

KOH

Potassium hydroxide

koh

266

MgOH

magnesium hydroxide

mgoh

267

CaOH

Calcium monohydroxide

caoh

268

HBS

hydrogen boron sulfide

hbs

269

HCO

Formyl radical

hco

270

HCO⁺

Formyl cation

hco+

271

HCS

Thioformyl radical

hcs

272

HCS^-

Thioformyl anion

hcs-

273

HCS⁺

Thioformyl cation

hcs+

274

HNO

Nitrosyl hydride

hno

275

HNO^-

Nitrosyl hydride anion

hno-

276

HNS

Sulfur imide

hns

277

HNS^-

Sulfur imide anion

hns-

278

HO₂^-

Hydroperoxy anion

ho2-

279

H₂CSe

Selenoformaldehyde

h2cse

280

H₂Se₂

hydrogen diselenide

h2se2

281

CH₃O

Methoxy radical

ch3o

282

CH₃S

thiomethoxy

ch3s

283

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

284

CH₃SeH

Methane selenol

ch3seh

285

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

286

H₂ONH₃

Water Ammonia Dimer

h2onh3

287

LiCl^-

lithium chloride anion

licl-

288

LiCl⁺

lithium chloride cation

licl+

289

NaF^-

sodium fluoride anion

naf-

290

Potassium Fluoride

291

NaCl^-

sodium chloride anion

nacl-

292

NaCl⁺

sodium chloride cation

nacl+

293

KCl

Potassium Chloride

kcl

294

CuF

Copper monofluoride

cuf

295

LiBr^-

lithium bromide anion

libr-

296

LiBr⁺

lithium bromide cation

libr+

297

CuCl

Copper monochloride

cucl

298

NaBr

Sodium Bromide

nabr

299

NaBr^-

sodium bromide anion

nabr-

300

NaBr⁺

sodium bromide cation

nabr+

301

KBr

Potassium Bromide

kbr

302

LiI

Lithium Iodide

lii

303

NaI

Sodium Iodide

nai

304

Potassium Iodide

305

LiF^-

lithium fluoride anion

lif-

306

BeF

Beryllium monofluoride

bef

307

BeF⁺

Beryllium monofluoride cation

bef+

308

BeCl

beryllium monochloride

becl

309

MgF

Magnesium monofluoride

mgf

310

MgF^-

magnesium fluoride anion

mgf-

311

CaF

Calcium monofluoride

caf

312

MgCl

magnesium monochloride

mgcl

313

MgCl^-

magnesium monochloride anion

mgcl-

314

MgCl⁺

magnesium monochloride cation

mgcl+

315

CaCl

calcium monochloride

cacl

316

ZnF^-

Zinc monofluoride anion

znf-

317

ZnF⁺

Zinc monofluoride cation

znf+

318

ZnCl

Zinc monochloride

zncl

319

CaBr

Calcium monobromide

cabr

320

BeCl^-

beryllium monochloride anion

becl-

321

BeCl⁺

beryllium monochloride cation

becl+

322

BF^-

Boron monofluoride anion

bf-

323

BF⁺

Boron monofluoride cation

bf+

324

AlF

Aluminum monofluoride

alf

325

AlF^-

Aluminum monofluoride anion

alf-

326

AlF⁺

Aluminum monofluoride cation

alf+

327

BCl

boron monochloride

bcl

328

BCl^-

boron monochloride anion

bcl-

329

BCl⁺

boron monochloride cation

bcl+

330

AlCl^-

aluminum monochloride anion

alcl-

331

AlCl⁺

aluminum monochloride cation

alcl+

332

AlI

Aluminum monoiodide

ali

333

GaBr

Gallium monobromide

gabr

334

CF^-

carbon monofluoride anion

cf-

335

CF⁺

carbon monofluoride cation

cf+

336

CCl

carbon monochloride

ccl

337

CCl^-

carbon monochloride anion

ccl-

338

CCl⁺

carbon monochloride cation

ccl+

339

SiCl

Clorosilylidyne

sicl

340

SiCl^-

silicon monochloride anion

sicl-

341

SiCl⁺

silicon monochloride cation

sicl+

342

GeF

Germanium monofluoride

gef

343

GeCl

Germanium monochloride

gecl

344

nitrogen fluoride

345

NF^-

nitrogen monofluorine anion

nf-

346

NF⁺

nitrogen monofluoirde cation

nf+

347

NCl^-

nitrogen monochloride anion

ncl-

348

NCl⁺

nitrogen monochloride cation

ncl+

349

phosphorus monofluoride

350

PF^-

phosphorus monofluoride anion

pf-

351

PF⁺

phosphorus monofluoride cation

pf+

352

PCl

phosphorus chloride

pcl

353

PCl^-

phosphorus monochloride anion

pcl-

354

PCl⁺

phosphorus monochloride cation

pcl+

355

SbF

Antimony monofluoride

sbf

356

SbCl

Antimony monochloride

sbcl

357

FO^-

flourine oxide anion

fo-

358

FO⁺

fluorine monoxide cation

fo+

359

ClO

Monochlorine monoxide

clo

360

ClO^-

chlorine monoxide anion

clo-

361

ClO⁺

chlorine monoxide cation

clo+

362

SF^-

sulfur monofluoride anion

sf-

363

SF⁺

sulfur monofluoride cation

sf+

364

SCl^-

sulfur monochloride anion

scl-

365

SCl⁺

sulfur monochloride cation

scl+

366

BrO⁺

Bromine monoxide cation

bro+

367

SBr

Sulfur monobromide radical

sbr

368

SBr⁺

Sulfur monobromide cation

sbr+

369

Iodine monoxide

370

SeBr

Selenium monobromide

sebr

371

ClF^-

clorine monofluoride anion

clf-

372

BrF^-

bromine fluoride anion

brf-

373

BrF⁺

bromine fluoride cation

brf+

374

BrCl^-

bromine chloride anion

brcl-

375

BrCl⁺

bromine chloride cation

brcl+

376

Iodine monofluoride

377

ICl

Iodine monochloride

icl

378

IBr

Iodine monobromide

ibr

379

I₂

Iodine diatomic

380

I₂⁺

Iodine diatomic cation

i2+

381

HSiF

fluorosilylene

hsif

382

HSiCl

Chlorosilylene

hsicl

383

HSiBr

monobromosilylene

hsibr

384

CHBr

bromomethylene

chbr

385

HOF

Hypofluorous acid

hfo

386

DOCl

Hypochlorous acid-d

docl

387

HOI

Hypoiodous acid

hoi

388

FHF

Hydrogen difluoride

fhf

389

FHF^-

Hydrogen difluoride anion

fhf-

390

NH₂F

monofluoroamine

nh2f

391

H₂F₂

Hydrogen fluoride dimer

h2f2

392

CH₃Cl⁺

Methyl chloride cation

ch3cl+

393

SiH₃F

monofluorosilane

sih3f

394

GeH₃F

monofluorogermane

geh3f

395

GeH₃Cl

monochlorogermane

geh3cl

396

SiH₃Br

bromosilane

sih3br

397

CH₃I

methyl iodide

ch3i

398

SiH₃I

Silyl Iodide

sih3i

399

Ne₂

Neon diatomic

ne2

400

C₃⁺

carbon trimer cation

c3+

401

SiC₂

Silicon dicarbide

sic2

402

C₃H₃

Propargyl radical

propargyl

403

C₃H₃^-

Propargyl anion

c3h3-

404

C₃H₃⁺

cyclopropenyl cation

cpr+

405

C₃H₃⁺

Propargyl cation

c3h3+

406

CH₂CCH₂

allene

407

C₃H₅⁺

Allyl cation

allyl+

408

Zn(CH₃)₂

dimethyl zinc

dmz

409

SiH₂(CH₃)₂

dimethylsilane

dms

410

KCN

Potassium cyanide

kcn

411

CuCN

Copper cyanide

cucn

412

AlCN

Aluminum monocyanide

alcn

413

AlNC

Aluminum isocyanide

alnc

414

CNN

Diazocarbene

cnn

415

N₃^-

azide anion

n3-

416

HCNN

diazomethyl radical

hcnn

417

HN₃

hydrogen azide

hn3

418

CH₂N₂

diazirine

ch2n2

419

CH₂NN

diazomethane

ch2nn

420

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

421

CH₃CN⁺

Acetonitrile cation

ch3cn+

422

CH₃NC

methyl isocyanide

ch3nc

423

NHCHNH₂

aminomethanimine

cn2h4

424

C₂H₅N

Aziridine

c2h5n

425

CH₂CHNH₂

aminoethene

426

CH₂NCH₃

N-methylmethanimine

nmm

427

NH₂BHNH₂

diaminoborane

nh2bhnh2

428

CH₃NHCH₃

Dimethylamine

ch3nhch3

429

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

430

Li₂O⁺

dilithium oxide cation

li2o+

431

LiO₂

Lithium dioxide

lio2

432

CNO^-

fulminate

cno-

433

NCO^-

cyanate

nco-

434

SCN

thiocyanato radical

scn

435

SCN^-

thiocyanide anion

scn-

436

BO₂

Boron dioxide

bo2

437

BO₂^-

Boron dioxide anion

bo2-

438

BO₂⁺

Boron dioxide cation

bo2+

439

N₂O⁺

Nitrous oxide cation

n2o+

440

CO₂^-

Carbon dioxide anion

co2-

441

OCS⁺

Carbonyl sulfide cation

cos+

442

SiO₂

silicon dioxide

sio2

443

CS₂⁺

Carbon disulfide cation

cs2+

444

TiO₂

Titanium dioxide

tio2

445

GeO₂

Germanium dioxide

geo2

446

SCTe

Carbon sulfide Telluride

scte

447

NO₂^-

Nitrogen dioxide anion

no2-

448

PO₂

Phosphorus dioxide

po2

449

PO₂^-

Phosphorus dioxide anion

po2-

450

PO₂⁺

Phosphorus dioxide cation

po2+

451

O₃^-

Ozone anion

o3-

452

O₃⁺

Ozone cation

o3+

453

SO₂^-

Sulfur dioxide anion

so2-

454

SO₂⁺

Sulfur dioxide cation

so2+

455

SSO

Disulfur monoxide

sso

456

S₃^-

Sulfur trimer anion

s3-

457

TeO₂

Tellurium Dioxide

teo2

458

CS₂H⁺

Carbon disulfide, protonated

cs2h+

459

HNCO

Isocyanic acid

hnco

460

HOCN

cyanic acid

hocn

461

HCO₂^-

formate anion

hco2-

462

HNNO

nitrosoazane

hnno

463

HOCO⁺

Hydrocarboxyl cation

hoco+

464

HNO₂

Nitrous acid

hno2

465

HNO₂⁺

nitrous acid cation

hno2+

466

CH₂CO⁺

Ketene cation

ch2co+

467

HCCOH

ethynol

hccoh

468

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

469

CH₂O₂

Dioxirane

diox

470

CH₂CHO

Vinyloxy radical

ch2cho

471

CH₃CO

Acetyl radical

ch3co

472

CH₃CO^-

Acetyl anion

ch3co-

473

CH₃CO⁺

acetyl cation

ch3co+

474

CH₂OOH

CH2OOH radical

ch2ooh

475

CH₃OO

methylperoxy radical

ch3oo

476

CH₃OO^-

methylperoxy anion

ch3oo-

477

CH₃OO⁺

methylperoxy cation

ch3oo+

478

CH₂CHOH

ethenol

ch2choh

479

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

480

CH₃OOH

Methyl peroxide

ch3ooh

481

H₂OH₂CO

water formaldehyde dimer

h2oh2co

482

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

483

CH₃CH₂O

Ethoxy radical

ethoxy

484

CH₃OCH₂

methoxymethyl radical

ch3och2

485

CH₃CH₂OH

Ethanol

etoh

486

CH₃OCH₃

Dimethyl ether

meome

487

CH₃SCH₃

Dimethyl sulfide

mesme

488

CH₃OHH₂O

methanol water dimer

ch3ohh2o

489

H₂OCH₃OH

water methanol dimer

h2och3oh

490

ZnF₂

Zinc difluoride

znf2

491

FCN

Cyanogen fluoride

fcn

492

ClCN

chlorocyanogen

clcn

493

ICN

Cyanogen iodide

icn

494

FBO

Boron monofluoride monoxide

fbo

495

MgCl₂

Magnesium dichloride

mgcl2

496

CaCl₂

Calcium Chloride

cacl2

497

ZnCl₂

Zinc dichloride

zncl2

498

BeBr₂

Beryllium bromide

bebr2

499

CaBr₂

Calcium dibromide

cabr2

500

CaF₂

Calcium difluoride

caf2

501

FNO

Nitrosyl fluoride

fno

502

ClNO

Nitrosyl chloride

clno

503

BrNO

Nitrosyl bromide

brno

504

INO

Nitrosyl iodide

ino

505

CF₂^-

Difluoromethylene anion

cf2-

506

CF₂⁺

Difluoromethylene cation

cf2+

507

SiF₂

Silicon difluoride

sif2

508

CCl₂

dichloromethylene

ccl2

509

CCl₂^-

dichloromethylene anion

ccl2-

510

CCl₂⁺

dichloromethylene cation

ccl2+

511

SiCl₂

Dichlorosilylene

sicl2

512

GeCl₂

Germanium dichloride

gecl2

513

FOO

Dioxygen monofluoride radical

foo

514

FOO⁺

Fluorine dioxide cation

foo+

515

ClOO

chloroperoxy radical

cloo

516

ClOO⁺

chloroperoxy cation

cloo+

517

OClO

Chlorine dioxide

oclo

518

OClO⁺

Chlorine dioxide cation

oclo+

519

ClS₂

Sulfur chloride

cls2

520

NF₂

Difluoroamino radical

nf2

521

NF₂⁺

Difluoroamino cation

nf2+

522

PF₂⁺

Phosphorus difluoride cation

pf2+

523

F₂O

Difluorine monoxide

f2o

524

SF₂⁺

sulfur difluoride cation

sf2+

525

Cl₂O

Dichlorine monoxide

cl2o

526

SeF₂

Selenium difluoride

sef2

527

BrOCl

Bromine hypochlorite

brocl

528

SeCl₂

Selenium Dichloride

secl2

529

SBr₂

Sulfur dibromide

sbr2

530

SeBr₂

Selenium dibromide

sebr2

531

BrOBr

Bromine oxide

brobr

532

Br₃^-

tribromide anion

br3-

533

I₃^-

triiodide

i3-

534

HCCF

Fluoroacetylene

hccf

535

HCCF⁺

fluoroacetylene cation

hccf+

536

HFCO

formyl fluoride

hfco

537

COHCl

Formyl chloride

cohcl

538

COHBr

Formyl bromide

cohbr

539

BHF₂

Difluoroborane

bhf2

540

BHCl₂

Borane, dichloro-

bhcl2

541

CHF₂

difluoromethyl radical

chf2

542

HOClO

Chlorous acid

hoclo

543

CH₂F₂

Methane, difluoro-

ch2f2

544

CH₂FCl

fluorochloromethane

ch2fcl

545

CH₂FI

fluoroiodomethane

ch2fi

546

CH₂ClI

chloroiodomethane

ch2cli

547

CH₂BrI

bromoiodomethane

ch2bri

548

CH₂I₂

Diiodomethane

ch2i2

549

CH₂CHF

Ethene, fluoro-

ch2chf

550

CH₂CHF⁺

fluoroethene cation

ch2chf+

551

C₂H₃Cl

Ethene, chloro-

ch2chcl

552

C₂H₃Br

vinyl bromide

c2h3br

553

C₂H₃I

Vinyl iodide

c2h3i

554

CH₃OCl

methyl hypochlorite

ch3ocl

555

C₂H₅F

fluoroethane

c2h5f

556

CH₃CH₂Cl

Ethyl chloride

c2h5cl

557

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

558

C₂H₅Br

Ethyl bromide

etbr

559

C₂H₅I

Ethyl iodide

c2h5i

560

XeF₂

Xenon difluoride

xef2

561

C₄⁺

Carbon tetramer cation

c4+

562

C₂H₃CCH

1-Buten-3-yne

c2h3cch

563

H₂CCCCH₂

Butatriene

h2cccch2

564

C₄H₆

Cyclobutene

c822355

565

C₄H₆

Methylenecyclopropane

c6142730

566

CH₂CCHCH₃

1,2-Butadiene

butad12

567

CH₃CCCH₃

2-Butyne

c503173

568

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

569

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

570

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

571

B(CH₃)₃

trimethylborane

bme3

572

Al(CH₃)₃

trimethyl aluminum

tma

573

C(CH₃)₃

Tert-butyl radical

tbutyl

574

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

575

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

576

CH₃CH(CH₃)CH₃

Isobutane

isobutane

577

SiH(CH₃)₃

trimethylsilane

trimsi

578

C₂N₂⁺

Cyanogen cation

c2n2+

579

P₄

Phosphorus tetramer

580

HCCCN

Cyanoacetylene

hcccn

581

C₃H₃N

acrylonitrile

ch2chcn

582

C₂H₅CN

ethyl cyanide

c2h5cn

583

CH₅N₃

Guanidine

guanidine

584

CH₆N₃⁺

guanidinium

ch6n3+

585

C₃H₇N

Cyclopropylamine

cpram

586

C₃H₇N

Azetidine

azet

587

C₂H₈N₂

Ethylenediamine

ethdiam

588

CH₃NHNHCH₃

dimethyl hydrazine

dmh

589

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

590

N(CH₃)₃

Trimethylamine

trimeam

591

As(CH₃)₃

trimethyl arsine

tmas

592

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

593

Li₂O₂

dilithium dioxide

li2o2

594

Na₂O₂

disodium dioxide

na2o2

595

K₂O₂

dipotassium dioxide

k2o2

596

B₂O₂

Diboron dioxide

b2o2

597

CO₃^--

carbonate

co3--

598

NO₃

Nitrogen trioxide

no3

599

SO₃^-

Sulfur trioxide anion

so3-

600

SO₃^--

Sulfate dianion

so3--

601

SO₃⁺

Sulfur trioxide cation

so3+

602

SeO₃

selenium trioxide

seo3

603

TeO₃

Tellurium trioxide

teo3

604

HCO₃^-

bicarbonate anion

hco3-

605

HNO₃

Nitric acid

hno3

606

HSO₃

Hydroxysulfonyl radical

hso3

607

C₂H₂CO

cyclopropenone

c2h2co

608

HCCCHO

2-propynal

hcccho

609

C₂H₂O₂

Ethanedial

c2h2o2

610

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

611

H₂CO₃

Carbonic acid

h2co3

612

H₂CS₃

thiocarbonic acid

h2cs3

613

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

614

H₂SO₃

Sulfurous acid

h2so3

615

C₂H₃NO

Nitrosoethylene

c2h3no

616

CH₃COO^-

acetate anion

ch3coo-

617

CH₃ONO

Methyl nitrite

ch3ono

618

H₃BO₃

Boric acid

h3bo3

619

H₃CO₃⁺

carbonic acid, protonated

h3co3+

620

C₃H₄O

2-Propyn-1-ol

c107197

621

C₃H₄O

allenol

c9000071

622

C₃H₄O

Cyclopropanone

cpone

623

C₃H₄O

Methylketene

c6004440

624

CH₂CHCHO

Acrolein

c3h4o

625

NH₂CONH₂⁺

Urea cation

urea+

626

NH₂CSNH₂

Thiourea

thiourea

627

C₂H₄O₂

1,3-dioxetane

c2h4o2

628

CH₃COOH

Acetic acid

ch3cooh

629

CH₃OCHO

methyl formate

ch3ocho

630

CHOCH₂OH

hydroxy acetaldehyde

haa

631

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

632

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

633

HCOOHH₂O

Formic acid water dimer

hcoohh2o

634

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

635

CH₃CONH₂

Acetamide

acetamide

636

C₂H₅OO

ethylperoxy radical

c2h5oo

637

C₃H₆O

Propylene oxide

prox

638

CH₃COCH₃

Acetone

acetone

639

C₃H₆S

Thietane

thietane

640

C₃H₆S

Thiirane, methyl-

methiirane

641

CH₃CSCH₃

Thioacetone

ch3csch3

642

C₂H₆O₂

1,2-Ethanediol

ethdiol

643

CH₃OOCH₃

dimethylperoxide

dmp

644

CH₃SOCH₃

Dimethyl sulfoxide

dmso

645

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

646

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

647

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

648

HOCH₂CH₂NH₂

monoethanolamine

mea

649

C₃H₇OH

1-Propanol

proh

650

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

651

CH₃OC₂H₅

Ethane, methoxy-

etome

652

C₃H₇SH

1-Propanethiol

prsh

653

CH₃CHSHCH₃

2-Propanethiol

isoprsh

654

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

655

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

656

Na₂F₂

Sodium Fluoride Dimer

na2f2

657

Na₂Cl₂

Disodium dichloride

na2cl2

658

C₂F₂

difluoroacetylene

c2f2

659

C₂Cl₂

dichloroacetylene

c2cl2

660

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

661

ClNO₂

Nitryl chloride

clno2

662

ClONO

chlorine nitrite

clono

663

BrONO

Bromine nitrite

brono

664

N₂F₂

(Z)-Difluorodiazene

n2f2_z

665

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

666

CF₂O

Carbonic difluoride

f2co

667

COFCl

Carbonic chloride fluoride

cofcl

668

CCl₂O

Phosgene

cl2co

669

COBr₂

Carbonic dibromide

cobr2

670

BF₃^-

Borane, trifluoro- anion

bf3-

671

BClF₂

Chlorodifluoroborane

bclf2

672

AlF₂Cl

Aluminum chloride difluoride

alclf2

673

ScF₃

Scandium trifluoride

ScF3

674

AlFCl₂

Aluminum dichloride fluoride

alcl2f

675

AlCl₃

Aluminum trichloride

alcl3

676

BBr₃

Boron tribromide

bbr3

677

AlBr₃

Aluminum Bromide

albr3

678

ClO₃

Chlorine trioxide

clo3

679

ClO₃^-

chlorate anion

clo3-

680

BrO₃^-

Bromate anion

bro3-

681

CF₃

Trifluoromethyl radical

cf3

682

CCl₃

Trichloromethyl radical

ccl3

683

CCl₃^-

Trichloromethyl anion

ccl3-

684

CCl₃⁺

Trichloromethyl cation

ccl3+

685

SiCl₃

trichlorosilyl radical

sicl3

686

SiCl₃⁺

trichlorosilyl cation

sicl3+

687

FOOF

Perfluoroperoxide

foof

688

FSSF

Difluorodisulfane

fssf

689

S₂F₂

Thio-thionyl fluoride

s2f2

690

SOCl₂

thionyl chloride

socl2

691

SeOCl₂

selenium oxychloride

seocl2

692

NF₃

Nitrogen trifluoride

nf3

693

NF₃^-

Nitrogen trifluoride anion

nf3-

694

NF₃⁺

Nitrogen trifluoride cation

nf3+

695

PF₃

Phosphorus trifluoride

pf3

696

AsF₃

Arsenic trifluoride

asf3

697

PCl₃

Phosphorus trichloride

pcl3

698

SbF₃

Antimony Trifluoride

sbf3

699

SbCl₃

Antimony Trichloride

sbcl3

700

NBr₃

Nitrogen Tribromide

nbr3

701

PBr₃

Phosphorus tribromide

pbr3

702

AsBr₃

Arsenic tribromide

asbr3

703

NI₃

Nitrogen triiodide

ni3

704

PI₃

Phosphorus triiodide

pi3

705

ClSSCl

Disulfur dichloride

s2cl2

706

BrF₃

Bromine trifluoride

brf3

707

IF₃

iodone trifluoride

if3

708

CHF₃

Methane, trifluoro-

chf3

709

CHF₂Cl

difluorochloromethane

chf2cl

710

CHFCl₂

fluorodichloromethane

chfcl2

711

CHCl₃

Chloroform

chcl3

712

SiHCl₃

Trichlorosilane

sihcl3

713

CHBrCl₂

Methane, bromodichloro-

chbrcl2

714

CHF₂I

difluoroiodomethane

chf2i

715

CHFClI

fluorochloroiodomethane

chfcli

716

CHCl₂I

dichloroiodomethane

chcl2i

717

CHClBr₂

Methane, dibromochloro-

chclbr2

718

CHBr₃

bromoform

chbr3

719

CHI₃

Iodoform

chi3

720

C₂H₂F₂

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

c2h2f2e

721

C₂H₂F₂

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

c2h2f2z

722

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

723

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

724

CHClCHCl

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

chclchcle

725

CHClCHCl

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

chclchclz

726

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

727

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

728

CH₃COF

Acetyl fluoride

ch3cof

729

CH₂ClCHO

chloroacetaldehyde

ch2clcho

730

CH₃COCl

Acetyl Chloride

ch3cocl

731

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

732

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

733

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

734

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

735

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

736

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

737

CH₂CFCH₃

2-fluoropropene

2fpro

738

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

739

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

740

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

741

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

742

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

743

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

744

CH₃CH₂CH₂Br

n-propyl bromide

prbr

745

CH₃CHBrCH₃

i-propyl bromide

iprbr

746

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

747

C₅H₅

cyclopentadienyl radical

c5h5

748

C₅H₅^-

cylopentadienyl anion

c5h5-

749

C₅H₆

1,3-Cyclopentadiene

c542927

750

C₅H₆

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

c78808

751

C₅H₆

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

c2004695

752

C₅H₆

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

c1574409

753

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

754

C₅H₆

Cyclopropylacetylene

c6746947

755

C₅H₇

1,3-pentadienyl radical

pdyl

756

C₅H₇

cyclopentenyl radical

cpyl

757

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

758

C₅H₈

1,2-Pentadiene

c591957

759

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

760

C₅H₈

1,3-Pentadiene, (E)-

c2004708

761

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

762

C₅H₈

1,4-Pentadiene

c591935

763

C₅H₈

1-pentyne

a1pentyne

764

C₅H₈

2,3-Pentadiene

c591968

765

C₅H₈

Cyclobutane, methylene-

c1120565

766

C₅H₈

Cyclopentene

c142290

767

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

768

C₅H₁₀

1-Butene, 2-methyl-

c563462

769

C₅H₁₀

2-Butene, 2-methyl-

c513359

770

C₅H₁₀

2-Pentene, (E)-

c646048

771

C₅H₁₀

2-Pentene, (Z)-

c627203

772

C₅H₁₀

Cyclopentane

c287923

773

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

774

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

775

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

776

C₅H₁₂

Butane, 2-methyl-

buta2

777

C₅H₁₂

Pentane

pentane

778

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

779

Si(CH₃)₄

tetramethylsilane

tms

780

N₂O₃

Dinitrogen trioxide

n2o3

781

C₃H₂N₂

Malononitrile

c3h2n2

782

CH₂N₄

1H-Tetrazole

1htz

783

C₂H₃N₃

1H-1,2,4-Triazole

c288880

784

C₃H₄N₂

1H-Pyrazole

1hpyraz

785

C₄H₅N

(E)-2-Butenenitrile

c627269

786

C₄H₅N

(Z)-2-Butenenitrile

c1190767

787

C₄H₅N

2H-pyrrole

pyrrole2

788

C₄H₅N

3H-pyrrole

pyrrole3

789

C₄H₅N

Cyclopropanecarbonitrile

c5500210

790

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

791

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

792

C₃H₆N₂

3-Aminopropionitrile

c151188

793

CH₃CH₂CH₂CN

Butanenitrile

c109740

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

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

805

C₃O₂⁺

Carbon suboxide cation

c3o2+

806

B₂O₃

diboron trioxide

b2o3

807

CaCO₃

Calcium Carbonate

caco3

808

PO₄^---

phosphate

po4---

809

SO₄^--

sulfate

so4--

810

HSO₄^-

bisulfate anion

hso4-

811

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

812

C₃H₂O₂

Propiolic acid

c3h2o2

813

CHOCOOH

oxo acetic acid

oaa

814

H₂SO₄

Sulfuric acid

h2so4

815

H₂SeO₄

Selenic acid

h2seo4

816

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

817

CH₃NO₃

Methyl nitrate

ch3no3

818

H₃PO₄

Phosphoric Acid

h3po4

819

C₄H₄O

Furan

furan

820

C₄H₄O⁺

Furan cation

furan+

821

C₄H₄S

Thiophene

furans

822

C₃H₄O₂

β–Propiolactone

beta

823

C₃H₄O₂

2-Propenoic acid

propenoic2

824

C₃H₄O₂

Methyl glyoxal

megly

825

C₃H₄O₂

propanedial

826

C₃H₄O₂

propenalol

827

HOCHCCHOH

allenediol

aldiol

828

C₂H₄O₃

trioxolane124

triox

829

HOCH₂COOH

Hydroxyacetic acid

hac

830

CH₂CHCONH₂

Acrylamide

c79061

831

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

832

CH₅N₃S

Hydrazinecarbothioamide

c79196

833

H₂NCH₂COOH

Glycine

glycine

834

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

835

C₄H₆O

cis-2-butenal

butenal2c

836

C₄H₆O

Cyclobutanone

cbutone

837

C₄H₆O

Furan, 2,3-dihydro-

furan23h

838

C₄H₆O

Furan, 2,5-dihydro-

furan25h

839

CH₂CHOCHCH₂

Vinyl ether

vinylether

840

CHOCHCHCH₃

2-Butenal

butenal2

841

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

842

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

843

C₂H₆N₂O

Urea, methyl-

c598505

844

C₃H₆O₂

1,3-Dioxolane

dioxolane

845

CH₃CH₂COOH

Propanoic Acid

propanoic

846

CH₃COOCH₃

methyl acetate

aame

847

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

848

C₃H₇NO

dimethylformamide

dmf

849

C₃H₇NO

Propanamide

propanam

850

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

851

C₄H₈O

Cyclobutanol

c2919235

852

C₄H₈O

Furan, tetrahydro-

thf

853

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

854

CH₃COCH₂CH₃

2-Butanone

buta2one

855

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

856

CHOCH₂CH₂CH₃

Butanal

butanal

857

C₃H₈O₂

1,3-Propanediol

c504632

858

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

859

C₃H₈O₂

Methane, dimethoxy-

c109875

860

C₃H₈O₂

Propylene glycol

c57556

861

C₃H₈S₂

1,3-Propanedithiol

c109808

862

C₄H₁₀O

1-Butanol

butanol1

863

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

864

C₄H₁₀O

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

butanol2

865

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

866

C₄H₁₀O

Ethoxy ethane

etoet

867

C₄H₁₀O

Propane, 2-methoxy-

c598538

868

C₄H₁₀O⁺

1-Butanol cation

butanol1+

869

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

870

C₂H₅SC₂H₅

Diethyl sulfide

etset

871

C₄H₉SH

1-Butanethiol

bush

872

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

873

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

874

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

875

FNO₃

Fluorine nitrate

fno3

876

ClONO₂

Chlorine nitrate

clono2

877

TiCl₄

Titanium tetrachloride

ticl4

878

ClO₄^-

perchlorate anion

clo4-

879

BF₄^-

tetrafluoroboron anion

bf4-

880

ClFO₃

Perchloryl fluoride

clfo3

881

SO₂F₂

Sulfuryl fluoride

so2f2

882

SO₂Cl₂

Sulfuryl chloride

so2cl2

883

F₃NO

Nitrogen trifluoride oxide

f3no

884

F₃PO

Phosphoryl fluoride

pf3o

885

Cl₃PO

Phosphoryl chloride

pcl3o

886

CF₄

Carbon tetrafluoride

cf4

887

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

888

SiF₄

Silicon tetrafluoride

sif4

889

CF₂Cl₂

difluorodichloromethane

cf2cl2

890

CFCl₃

Trichloromonofluoromethane

cfcl3

891

GeF₄

Germanium tetrafluoride

gef4

892

CCl₄

Carbon tetrachloride

ccl4

893

CCl₄⁺

Carbon tetrachloride cation

ccl4+

894

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

895

SiCl₄

Silane, tetrachloro-

sicl4

896

CF₃I

trifluoroiodomethane

cf3i

897

CBrCl₃

Methane, bromotrichloro-

cbrcl3

898

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

899

GeCl₄

Germanium Tetrachloride

gecl4

900

CCl₃I

trichloroiodomethane

ccl3i

901

CFBr₃

fluorotribromomethane

cfbr3

902

CFClBrI

fluorochlorobromoiodomethane

cfclbri

903

CF₂I₂

difluorodiiodomethane

cf2i2

904

CBr₄

Carbon tetrabromide

cbr4

905

CCl₂I₂

dichlorodiiodomethane

ccl2i2

906

SiBr₄

Silicon tetrabromide

sibr4

907

CBr₃I

tribromoiododmethane

cbr3i

908

GeBr₄

Germanium tetrabromide

gebr4

909

CI₄

tetraiodomethane

ci4

910

SiI₄

silicon tetraiodide

sii4

911

ClOF₃

Chlorine trifluoride oxide

clof3

912

SCl₄

Sulfur tetrachloride

scl4

913

C₂HF₃

Trifluoroethylene

c2hf3

914

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

915

CHClCCl₂

Trichloroethylene

chclccl2

916

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

917

HClO₄

perchloric acid

hclo4

918

HSO₃F

Fluorosulfonic acid

hso3f

919

CF₃OH

trifluoromethanol

cf3oh

920

CHClCCHCl

1,3-dichloroallene

chclcchcl

921

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

922

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

923

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

924

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

925

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

926

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

927

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

928

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

929

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

930

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

931

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

932

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

933

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

934

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

935

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

936

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

937

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

938

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

939

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

940

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

941

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

942

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

943

CH₃CClCHCH₃

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

bute2cl2e

944

CH₃CClCHCH₃

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

bute2cl2z

945

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

946

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

947

C₄H₉F

1-fluorobutane

butaf1

948

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

949

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

950

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

951

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

952

XeF₄

Xenon tetrafluoride

xef4

953

C₆H₄

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

c6h4e

954

C₆H₄

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

c6h4z

955

C₆H₄

Benzyne

benzyne

956

C₆H₅

phenyl

957

C₆H₅^-

phenyl anion

phenyl-

958

C₆H₆

2,4-Hexadiyne

hexadiyne

959

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

960

C₆H₆

Benzene

benzene

961

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

962

C₆H₆

Trimethylenecycopropane

tmcp

963

C₆H₆⁺

Benzene cation

c6h6+

964

C₆H₇⁺

benzene, protonated

c6h7+

965

C₆H₈

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

c821078

966

C₆H₈

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

c59660650

967

C₆H₈

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

hexatri135

968

C₆H₈

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

hetr234c

969

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

970

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

971

C₆H₈

3-Methylenecyclopentene

c930267

972

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

973

C₆H₈

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

c30830207

974

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

975

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

976

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

977

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

978

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

979

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

980

C₆H₁₀

1-Hexyne

hexyne1

981

C₆H₁₀

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

hexdi24ee

982

C₆H₁₀

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

hexdi24ez

983

C₆H₁₀

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

hexdi24zz

984

C₆H₁₀

2-Hexyne

c764352

985

C₆H₁₀

3-Hexyne

hexyne3

986

C₆H₁₀

cyclohexene

987

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

988

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

989

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

990

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

991

C₆H₁₂

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

dmcb12t

992

C₆H₁₂

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

dmcb13t

993

C₆H₁₂

(E)-2-Hexene

e2hexene

994

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

995

C₆H₁₂

(E)-hex-3-ene

e3hexene

996

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

997

C₆H₁₂

(Z)-hex-2-ene

z2hexene

998

C₆H₁₂

(Z)-hex-3-ene

z3hexene

999

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1000

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1001

C₆H₁₂

3-methylenepentane

c760214

1002

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1003

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1004

C₆H₁₂

Cyclohexane

cyclohexane

1005

C₆H₁₂

Cyclopentane, methyl-

c96377

1006

C₆H₁₂

Ethylcyclobutane

c4806615

1007

C₆H₁₂

hex-1-ene

hexene1

1008

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1009

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1010

C₆H₁₄

Hexane

hexane

1011

C₆H₁₄

Pentane, 2-methyl-

penta2

1012

C₆H₁₄

Pentane, 3-methyl-

penta3

1013

C₄N₂

2-Butynedinitrile

c4n2

1014

C₂H₂N₄

sym-tetrazine

ttz

1015

C₃H₃N₃

1,3,5-Triazine

triazine135

1016

CH₃N₅

5-Aminotetrazole

c4418615

1017

C₄H₄N₂

1,3-Diazine

diazine13

1018

C₄H₄N₂

Pyrazine

pyrazine

1019

C₄H₄N₂

Pyridazine

pyridazine

1020

C₄H₄N₂

Succinonitrile

c110612

1021

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1022

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1023

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1024

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1025

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1026

C₅H₅N

Pyridine

pyridine

1027

B₃N₃H₆

borazine

1028

C₆H₆

Fulvene

fulvene

1029

C₅H₆N⁺

Pyridinium

c5h6n

1030

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1031

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1032

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1033

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1034

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1035

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1036

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1037

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1038

C₅H₉N

Pentanenitrile

c110598

1039

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1040

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1041

C₅H₁₁N

Cyclopentanamine

cypentam

1042

C₅H₁₁N

Piperidine

piper

1043

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1044

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1045

Li₂CO₃

Lithium Carbonate

li2co3

1046

C₂O₄^--

oxalate anion

c2o4

1047

MgSO₄

Magnesium Sulfate

mgso4

1048

N₂O₄

Dinitrogen tetroxide

n2o4

1049

C₂H₂O₄

Oxalic Acid

oxalic

1050

C₂H₃NO₃

Oxamic acid

oxamic

1051

C₄H₄O₂

2(5H)-Furanone

furanone

1052

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1053

C₂H₄N₂O₂

Oxalamide

oxalamide

1054

C₂H₄N₂S₂

Ethanedithioamide

c79403

1055

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1056

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1057

C₂H₄O₄

Formic acid dimer

fadimer

1058

C₄H₅NO

3-Methylisoxazole

isox3m

1059

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1060

C₄H₅NS

4-Methylthiazole

c693958

1061

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1062

C₅H₆O

2-methylfuran

furan2m

1063

C₅H₆O

3-Methylfuran

furan3m

1064

C₅H₆S

Thiophene, 2-methyl-

c554143

1065

C₅H₆S

Thiophene, 3-methyl-

c616444

1066

C₄H₆O₂

γ–Butyrolactone

c96480

1067

C₄H₆O₂

2,3-Butanedione

c431038

1068

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1069

C₄H₆O₂

Crotonic Acid

crot

1070

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1071

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1072

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1073

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1074

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1075

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1076

C₄H₆OS

Vinyl sulfoxide

c1115157

1077

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1078

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1079

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1080

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1081

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1082

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1083

C₄H₇NO

2-Pyrrolidinone

c616455

1084

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1085

C₄H₇NO

Methacrylamide

c79390

1086

C₄H₇NO

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

c1120645

1087

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1088

C₃H₇ONO

Propyl nitrite

prono

1089

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1090

CH₃CH(NH₂)COOH

Alanine

alanine

1091

CH₃NHCH₂COOH

Sarcosine

sarcosine

1092

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1093

NH₂COOC₂H₅

Urethane

urethane

1094

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1095

C₅H₈O

Cyclopentanone

c120923

1096

C₅H₈O

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

c1487156

1097

C₅H₈O

Methyl cyclopropyl ketone

c765435

1098

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1099

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1100

C₄H₈O₂

1,3-Dioxane

dioxan13

1101

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1102

C₄H₈O₂

1,4-Dioxane

dioxan14

1103

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1104

C₄H₈OS

s-Ethyl thioacetate

c625605

1105

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1106

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1107

C₄H₉NO

Butanamide

c541355

1108

C₄H₉NO

Propanamide, 2-methyl-

c563837

1109

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1110

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1111

C₅H₁₀O

2-methylbutyraldehyde

2meba

1112

C₅H₁₀O

2-Pentanone

mpk

1113

C₅H₁₀O

3-Pentanone

dek

1114

C₅H₁₀O

Cyclopentanol

c96413

1115

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1116

C₅H₁₀O

Pentanal

pal

1117

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1118

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1119

C₅H₁₀S

Cyclopentanethiol

c1679078

1120

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1121

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1122

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1123

C₄H₁₀O₂

1,3-Butanediol

budiol13

1124

C₄H₁₀O₂

1,4-Butanediol

budiol14

1125

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1126

C₄H₁₀OS

Diethyl sulfoxide

c70291

1127

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1128

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1129

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1130

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1131

C₅H₁₂O

1-Pentanol

pentanol1

1132

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1133

C₅H₁₂O

2-Pentanol

peol2

1134

C₅H₁₂O

3-Pentanol

pentan3ol

1135

C₅H₁₂O

Butane, 1-methoxy-

meobu

1136

C₅H₁₂O

Propane, 1-ethoxy-

proet

1137

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1138

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1139

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1140

C₅H₁₂S

1-Pentanethiol

c110667

1141

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1142

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1143

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1144

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1145

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1146

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1147

C₅H₁₂S

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

c6163640

1148

ClCOClCO

Oxalyl chloride

oxcl

1149

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1150

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1151

B₂F₄

Diboron tetrafluoride

b2f4

1152

B₂Cl₄

Diboron tetrachloride

b2cl4

1153

C₂F₄

Tetrafluoroethylene

c2f4

1154

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1155

C₂FCl₃

fluorotrichloroethene

c2fcl3

1156

C₂Cl₄

Tetrachloroethylene

c2cl4

1157

C₂Br₄

tetrabromoethene

c2br4

1158

CF₃OF

Trifluoromethylhypofluorite

cf3of

1159

SOF₄

Sulfur tetrafluoride oxide

sof4

1160

PF₅

Phosphorus pentafluoride

pf5

1161

AsF₅

Arsenic pentafluoride

asf5

1162

PCl₅

Phosphorus pentachloride

pcl5

1163

SF₅

Sulfur pentafluoride

sf5

1164

SF₅⁺

pentafluoro sulfur cation

sf5+

1165

SbCl₅

Antimony pentachloride

sbcl5

1166

BrF₅

bromine pentafluoride

brf5

1167

ClF₅

chlorinepentafluoride

clf5

1168

IF₅

pentafluoroiodine

if5

1169

CF₃CHO

trifluoroacetaldehyde

cf3cho

1170

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1171

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1172

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1173

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1174

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1175

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1176

CF₃COOH

trifluoroacetic acid

cf3cooh

1177

C₄H₃ClO

Furan, 2-chloro

fur2cl

1178

C₄H₃ClO

Furan,3-chloro

fur3cl

1179

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1180

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1181

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1182

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1183

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1184

C₄H₈Cl₂

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

c2211678

1185

C₄H₈Cl₂

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

c4028562

1186

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1187

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1188

C₆H₅CH₂

benzyl radical

benzyl

1189

C₆H₅CH₃

toluene

1190

C₇H₈

cycloheptatriene

cht

1191

C₇H₈

Norbornadiene

norbor

1192

C₇H₈

Quadricyclane

qucy

1193

C₇H₁₂

Norbornane

nor

1194

C₇H₁₄

cycloheptane

c7h14

1195

C₇H₁₆

2-methylhexane

2mhex

1196

C₇H₁₆

3-methylhexane

hex3m

1197

C₇H₁₆

heptane

1198

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1199

C₆H₇N

2-Methylpyridine

1200

C₆H₅NH₂

aniline

1201

C₆H₁₃N

2-Methylpiperidine

pip2m

1202

C₆H₁₃N

cyclohexanamine

cham

1203

C₆H₁₅N

triethylamine

tea

1204

N₂O₅

Dinitrogen pentoxide

n2o5

1205

C₄H₂O₃

Maleic Anhydride

malan

1206

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1207

C₅H₄O₂

furfural

1208

C₆H₅O

phenoxy radical

phenoxy

1209

C₅H₅NO

2(1H)-Pyridinone

c72762006

1210

C₅H₅NO

2(3H)-Pyridinone

c9000048

1211

C₅H₅NO

2(5H)-Pyridinone

c9000037

1212

C₅H₅NO

2-Pyridinol

c109104

1213

C₅H₅NO

3(2H)-Pyridinone

c9000004

1214

C₅H₅NO

3(4H)-Pyridinone

c9000026

1215

C₅H₅NO

3(6H)-Pyridinone

c9000015

1216

C₅H₅NO

3-Pyridinol

c109002

1217

C₅H₅NO

4(1H)-Pryidinone

c9000060

1218

C₅H₅NO

4(3H)-Pryidinone

c9000059

1219

C₅H₅NO

4-Pyridinol

c626642

1220

C₆H₅OH

phenol

1221

C₆H₆O

2,4-Cyclohexadienone

c24599573

1222

C₆H₆O

2,5-Cyclohexadienone

c5664335

1223

C₆H₅SH

Benzenethiol

phsh

1224

HO₂CCHNH₂CH₂OH

Serine

serine

1225

C₅H₈O₂

Acetylacetone

acac

1226

C₄H₈O₂S

Sulfolane

sulfolane

1227

C₇H₁₀

Norbornene

norbornene

1228

CH(C₂H₃)₃

trivinyl methane

tvm

1229

C₆H₁₀O

cyclohexanone

chexo

1230

C₆H₁₂O

hexanal

c6h12o

1231

C₃H₇OC₃H₇

di-n-propyl ether

propr

1232

CF₃COO^-

trifluoro acetate anion

cf3coo-

1233

CF₃COF

trifluoroacetyl fluoride

cf3cof

1234

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1235

PF₆

Hexafluorophosphate neutral

pf6

1236

PF₆^-

Hexafluorophosphate ion

pf6-

1237

CF₃CHF₂

pentafluoroethane

cf3chf2

1238

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1239

CF₃CHCl₂

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

cf3chcl2

1240

CHCl₂CClF₂

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

chcl2cclf2

1241

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1242

C₆H₅F

Fluorobenzene

bzf

1243

C₆H₅Cl

chlorobenzene

bzcl

1244

C₆H₅Br

bromobenzene

bzbr

1245

C₈H₆

Calicene

calicene

1246

C₆H₅CCH

phenylacetylene

phac

1247

C₈H₆

benzocyclobutadiene

bcbd

1248

C₈H₆

Pentalene

pentalene

1249

C₆H₅CHCH₂

Styrene

styrene

1250

C₈H₈

cubane

1251

C₈H₈

cyclooctatetraene

cot

1252

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1253

CH₃C₆H₄CH₃

meta-xylene

mxylene

1254

CH₃C₆H₄CH₃

paraxylene

pxylene

1255

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1256

C₈H₁₆

cyclooctane

cyclooct

1257

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1258

C₈H₁₈

Octane

c8h18

1259

C₆H₅CN

phenyl cyanide

phcn

1260

C₆H₁₂N₂

Triethylenediamine

ted

1261

C₄O₄^--

squarate dianion

c4o4--

1262

S₈

Octasulfur

1263

C₆H₄O₂

parabenzoquinone

pbq

1264

C₄H₄N₂O₂

Uracil

uracil

1265

C₆H₅CHO

benzaldehyde

benzal

1266

C₆H₅OCH₃

Anisole

anisole

1267

C₅H₉NO₂

Proline

proline

1268

C₆H₁₂O₂

Methyl pivalate

c598981

1269

C₆H₁₂O₂

Hexanoic acid

hexa

1270

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1271

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1272

CF₂ClCF₂Cl

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

cf2clcf2cl

1273

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1274

CF₂ClCFCl₂

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

cf2clcfcl2

1275

CF₃CCl₃

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

cf3ccl3

1276

C₂F₆

hexafluoroethane

c2f6

1277

IF₇

Iodine heptafluoride

if7

1278

C₆H₄F₂

metadifluorobenzene

mdfb

1279

C₆H₄F₂

orthodifluorobenzene

odfb

1280

C₆H₄F₂

1,4-difluorobenzene

pdfb

1281

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1282

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1283

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1284

C₉H₈

Indene

indene

1285

C₉H₈

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

snt

1286

C₉H₁₂

n-propyl benzene

prbz

1287

C₉H₂₀

Nonane

nonane

1288

C₅H₄N₄

purine

1289

C₈H₇N

Indole

indole

1290

C₃H₃N₃O₃

cyanuric acid

cyanuric

1291

C₆H₅NO₂

Nitrobenzene

c6h5no2

1292

C₆H₅COOH

benzoic acid

benzo

1293

CH₃COC₆H₅

acetophenone

acph

1294

C₃Cl₃N₃

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

c3cl3n3

1295

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1296

C₈H₁₈O

1-Octanol

octanol

1297

C₁₀H₈

Azulene

azu

1298

C₁₀H₁₀

bullvalene

bullv

1299

C₁₀H₁₆

adamantane

1300

C₆N₄

Tetracyanoethylene

tcne

1301

C₆N₄^-

tetracyanoethylene anion

tcne-

1302

C₁₀H₂₂

Decane

decane

1303

C₄F₆

perfluorobutadiene

c4f6

1304

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1305

C₃F₈

perfluoropropane

c3f8

1306

Fe(CO)₅

Iron pentacarbonyl

ipc

1307

Fe(C₅H₅)₂

ferrocene

fecp2

1308

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1309

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1310

C₁₂H₈

Acenaphthylene

acenaph

1311

C₁₂H₈

biphenylene

biph

1312

C₁₂H₁₀

biphenyl

1313

C₁₂H₁₀

Heptalene

heptalene

1314

C₆H₁₂O₆

Inositol

inositol

1315

C₆F₆

hexafluorobenzene

c6f6

1316

S₂F₁₀

disulphur decafluoride

s2f10

1317

C₁₃H₁₀

Fluorene

fluorene

1318

C₁₄H₁₀

Anthracene

anth

1319

C₁₄H₁₀

Phenanthrene

phenanthrene

1320

C₁₂H₁₀N₂

azobenzene

1321

C₆H₅COC₆H₅

benzophenone

1322

C₁₆H₁₀

Pyrene

pyrene

1323

C₁₈H₁₂

Tetracene

tetracene

1324

C₁₉H₁₆

Triphenylmethane

tpm

1325

C₂₄H₁₂

Coronene

coronene

1326

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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