CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
29	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
30	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
31	BeH₂⁺	Beryllium dihydride cation
32	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
33	B	Boron atom	²P	K_h
34	B	Boron atom	⁴P	K_h
35	B⁺	Boron atom cation	¹S	K_h
36	Al	Aluminum atom	²P	K_h
37	Al^-	Aluminum atom anion	³P	K_h
38	Al⁺	Aluminum atom cation	¹S	K_h
39	Sc	Scandium atom	²D	K_h
40	Sc⁺	Scandium cation	³D	K_h
41	Ga	Gallium atom	²P
42	Ga^-	Gallium atom anion	³P	O_h
43	Ga⁺	Gallium atom cation	¹S
44	BH	Boron monohydride	¹Σ	C_∞v
45	BH	Boron monohydride	³Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₂^-	boron dihydride anion	³B₁	C_2v
52	BH₂^-	boron dihydride anion	¹A₁	C_2v
53	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
54	BH₃	boron trihydride	¹A₁^'	D_3h
55	BH₃⁺	boron trihydride cation	²B₂	C_2v
56	BH₃⁺	boron trihydride cation		C_2v
57	AlH₃	aluminum trihydride	¹A₁^'	D_3h
58	AlH₃^-	aluminum trihydride anion		C_3v
59	ScH₃	Scandium trihydride	¹A₁^'	D_3h
60	ScH₃	Scandium trihydride	¹A₁	C_3v
61	GaH₃	Gallium trihydride	¹A₁^'	D_3h
62	BH₄	borohydride	²B₂	C_2v
63	BH₄^-	borohydride anion	¹A₁	T_d
64	C	Carbon atom	³P₀	K_h
65	C	Carbon atom	³P₁	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si	Silicon atom	³P	K_h
69	Si	Silicon atom	¹S	K_h
70	Si^-	Silicon atom anion	⁴S	K_h
71	Si⁺	Silicon atom cation	²P	K_h
72	Ge^-	Germanium anion	⁴S	K_h
73	Ge⁺	Germanium cation	²P	K_h
74	SiH	Silylidyne	²Π	C_∞v
75	SiH^-	silicon monohydride anion	³Σ	C_∞v
76	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
77	GeH	germylidene	²Π	C_∞v
78	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
79	CH₂	Methylene	³B₁	C_2v
80	CH₂	Methylene	³Σ_G	D_∞h
81	CH₂	Methylene	¹A₁	C_2v
82	CH₂^-	methylene anion	²B₁	C_2v
83	CH₂⁺	methylene cation	²A₁	C_2v
84	CH₂⁺	methylene cation	²Π	D_∞h
85	SiH₂	silicon dihydride	³B₁	C_2v
86	GeH₂	germylene	¹A₁	C_2v
87	GeH₂^-	germylene anion	²B₁	C_2v
88	CH₃	Methyl radical	²A₁	D_3h
89	CH₃^-	methyl anion	¹A₁	C_3v
90	CH₃⁺	methyl cation	¹A₁^'	D_3h
91	SiH₃	Silyl radical	²A₁	C_3v
92	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
93	GeH₃⁺	germyl cation	¹A₁^'	D_3h
94	CD₄	methane-d4	¹A₁	T_d
95	CH₂D₂	methane-d2	¹A₁	C_2v
96	CH₃D	methane-d	¹A₁	C_3v
97	CH₄	Methane	¹A₁	T_d
98	CH₄^-	Methane anion	²A₁	T_d
99	CH₄^-	Methane anion	²A₁	C_3v
100	CHD₃	methane-d3	¹A₁	C_3v
101	SiH₂D₂	silane-d2
102	SiH₄	Silane	¹A₁	T_d
103	GeH₄	Germane	¹A₁	T_d
104	SiH₅⁺	Silane, protonated
105	N	Nitrogen atom	⁴S	K_h
106	N	Nitrogen atom	²D	K_h
107	N⁺	Nitrogen atom cation	³P	K_h
108	P	Phosphorus atom	⁴S	K_h
109	V	Vanadium atom	⁴F	K_h
110	V⁺	Vanadium atom cation	⁵D	K_h
111	As	Arsenic atomic	⁴S	K_h
112	As^-	Arsenic anion	³P	K_h
113	As⁺	Arsenic cation	³P	K_h
114	PH	phosphorus monohydride	³Σ^-	C_∞v
115	AsH	Arsenic monohydride	¹Σ	C_∞v
116	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
117	NH₂	Amino radical	²B₁	C_2v
118	NH₂⁺	Amino cation	³B₁	C_2v
119	NH₂⁺	Amino cation	¹A₁	C_2v
120	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
121	NH₃	Ammonia	¹A₁	C_3v
122	NH₃^-	Ammonia anion	²A₁	C_3v
123	NH₃⁺	ammonia cation	²A₂^"	D_3h
124	PH₃	Phosphine	¹A₁	C_3v
125	PH₃⁺	Phosphine cation	²A₁	C_3v
126	AsH₃	Arsine	¹A₁	C_3v
127	NH₄	Ammonium radical
128	NH₄⁺	ammonium cation	¹A₁	T_d
129	PH₄	Phosphoranyl radical
130	PH₄⁺	phosphonium cation
131	O	Oxygen atom	³S	K_h
132	O⁺	Oxygen atom cation	⁴S	K_h
133	S	Sulfur atom	³P	K_h
134	S	Sulfur atom
135	S^-	Sulfur atom anion	²P	K_h
136	S⁺	Sulfur atom cation	⁴S	K_h
137	Se	Selenium atom	³P	K_h
138	Se^-	Selenium atom anion	²P	K_h
139	Se⁺	Selenium atom cation	⁴S	K_h
140	OH	Hydroxyl radical	²Π	C_∞v
141	OH^-	hydroxide anion	¹Σ	C_∞v
142	OH⁺	hydoxyl cation	³Σ	C_∞v
143	HS	Mercapto radical	²Π	C_∞v
144	HS^-	mercapto anion	¹Σ	C_∞v
145	HS⁺	sulfur monohydride cation	³Σ	C_∞v
146	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
147	HSe	Selenium monohydride	²Π	C_∞v
148	HSe^-	selenium monohydride anion	¹Σ	C_∞v
149	HSe⁺	selenium monohydride cation	³Σ	C_∞v
150	H₂O	Water	¹A₁	C_2v
151	H₂O^-	water anion	²A₁	C_2v
152	H₂O^-	water anion	²A^'	C_s
153	H₂O⁺	water cation	²B₁	C_2v
154	HDO	Water-d1	¹A₁	C_2v
155	H₂S	Hydrogen sulfide	¹A₁	C_2v
156	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
157	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
158	H₂Se	Hydrogen selenide	¹A₁	C_2v
159	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
160	H₃O⁺	hydronium cation	¹A₁	C_3v
161	H₃S⁺	Sulfonium cation	¹A₁	C_3v
162	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
163	F	Fluorine atom	²P	K_h
164	F^-	Fluorine atom anion	¹S	K_h
165	F⁺	Fluorine atom cation	³S	K_h
166	F⁺	Fluorine atom cation	¹D	K_h
167	Cl	Chlorine atom	²P	K_h
168	Cl^-	Chlorine atom anion	¹S	K_h
169	Cl⁺	Chlorine atom cation	³P	K_h
170	Cl⁺	Chlorine atom cation	¹D	K_h
171	Br	Bromine atom	²P	K_h
172	Br^-	Bromine atom anion	¹S	K_h
173	Br⁺	Bromine atom cation	³P	K_h
174	HF	Hydrogen fluoride	¹Σ	C_∞v
175	HCl	Hydrogen chloride	¹Σ	C_∞v
176	HCl⁺	hydrogen chloride cation	²Π	C_∞v
177	HBr	hydrogen bromide	¹Σ	C_∞v
178	HBr^-	hydrogen bromide anion	²Σ	C_∞v
179	HBr⁺	hydrogen bromide cation	²Π	C_∞v
180	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
181	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
182	Ne	Neon atom	¹S	K_h
183	Ne	Neon atom
184	Ne⁺	Neon atom cation	²P	K_h
185	Ar	Argon atom	¹S	K_h
186	Kr	Krypton atom	¹S	K_h
187	Kr⁺	Krypton cation	²P	K_h
188	HeLi⁺	Helium Lithium cation
189	NeH	neon hydrogen	²Σ	C_∞v
190	ArH⁺	Argon hydride cation	¹Σ	C_∞v
191	KrH⁺	Protonated Krypton	¹Σ	C_∞v
192	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
193	Li₂	Lithium diatomic	¹Σ_g	D_∞v
194	Na₂	Sodium diatomic	¹Σ_g	D_∞h
195	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
196	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
197	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
198	Be₂	Beryllium diatomic	³Π_g	D_∞h
199	BeMg	Beryllium Magnesium	¹Σ	C_∞v
200	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
201	LiB	Lithium boride	³Π	C_∞v
202	LiAl	Lithium Aluminum
203	NaAl	Sodium aluminum	¹Σ	C_∞v
204	BeB	Beryllium monoboride	²Π	C_∞v
205	B₂	Boron diatomic	³Σ_g	D_∞h
206	B₂	Boron diatomic	¹Σ_g	D_∞h
207	B₂	Boron diatomic	⁵Σ_u	D_∞h
208	B₂⁺	Boron diatomic cation	²Π	D_∞h
209	BAl	Boron Aluminum	³Σ	C_∞v
210	BGa	Boron Gallium	³Σ	C_∞v
211	AlGa	Aluminum Gallium	³Σ	C_∞v
212	AlGa	Aluminum Gallium	¹Σ	C_∞v
213	Ga₂	Gallium diatomic	³P_iu
214	HBBH	Diborane(2)	³Σ_G	D_∞h
215	LiBH₄	Lithium borohydride	¹A₁	C_3v
216	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
217	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
218	B₂H₆	Diborane	¹A_g	D_2h
219	B₂H₆⁺	Diborane cation
220	Al₂H₆	dialane	¹A_G	D_2h
221	Ga₂H₆	digallane	¹A_G	D_2h
222	LiC	Lithium Carbide	⁴Σ	C_∞v
223	BeC	Beryllium Carbide	³Σ^-	C_∞v
224	BeC	Beryllium Carbide
225	BC	boron monocarbide	⁴Σ^-	C_∞v
226	AlC	Aluminum carbide	⁴Σ	C_∞v
227	BSi	Boron silicide	⁴Σ	C_∞v
228	BSi	Boron silicide	²Σ	C_∞v
229	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
230	C₂	Carbon diatomic	³Σ_g^-
231	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
232	SiC	silicon monocarbide	³Σ	C_∞v
233	SiC	silicon monocarbide	¹Σ	C_∞v
234	SiGe	Silicon Germanium
235	C₂H	Ethynyl radical	²Σ	C_∞v
236	C₂H^-	Ethynyl anion	¹Σ	C_∞v
237	C₂H₂	Acetylene	¹Σ_g	D_∞h
238	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
239	C₂H₂⁺	acetylene cation
240	CCH₂	vinylidene	³B₂	C_2v
241	H₂CC^-	vinylidene anion
242	HCCH^-	acetylene anion
243	HCCH^-	acetylene anion
244	CH₃Li	methyl lithium	¹A₁	C_3v
245	CH₂BH	methyleneborane	¹A₁	C_2v
246	C₂H₃	vinyl	²A^'	C_s
247	C₂H₃^-	vinyl anion	¹A^'	C_s
248	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
249	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
250	C₂H₄	Ethylene	¹A_g	D_2h
251	C₂H₄^-	Ethylene anion	²A_g	C_2h
252	C₂H₄⁺	Ethylene cation	²B₃	D₂
253	Si₂H₄	Disilene
254	CH₃BH₂	methylborane	¹A^'	C_s
255	C₂H₅	Ethyl radical	²A^'	C_s
256	C₂H₅^-	Ethyl anion	¹A^'	C_s
257	C₂H₆	Ethane	¹A_1g	D_3d
258	C₂H₆	Ethane	¹A₁^'	D_3h
259	Si₂H₆	disilane	¹E_u	D_3d
260	LiP	Lithium monophosphide
261	LiP	Lithium monophosphide
262	BeN	Beryllium mononitride	⁴Σ	C_∞v
263	BeN	Beryllium mononitride	²Π	C_∞v
264	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
265	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
266	MgN	Magnesium Nitride
267	MgN	Magnesium Nitride
268	BP	Boron monophosphide	³Π	C_∞v
269	BP	Boron monophosphide	¹Σ	C_∞v
270	AlP	Aluminum monophosphide	³Σ	C_∞v
271	AlP	Aluminum monophosphide	³Π	C_∞v
272	AlP	Aluminum monophosphide	¹Σ	C_∞v
273	GaN	Gallium mononitride	³Π	C_∞v
274	GaN	Gallium mononitride	¹Σ	C_∞v
275	GaP	Gallium monophosphide	³Σ	C_∞v
276	GaP	Gallium monophosphide	¹Σ	C_∞v
277	GaAs	Gallium arsenide	³Π
278	GaAs	Gallium arsenide	¹Σ
279	BN	boron nitride	³Π	C_∞v
280	BN	boron nitride	¹Σ	C_∞v
281	CN	Cyano radical	²Σ	C_∞v
282	CN^-	cyanide anion	¹Σ	C_∞v
283	SiP	Silicon monophosphide	²Π	C_∞v
284	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
285	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
286	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
287	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
288	AsN	Arsenic mononitride	¹Σ	C_∞v
289	AsP	Arsenic monophosphide	¹Σ	C_∞v
290	HCN	Hydrogen cyanide	¹Σ	C_∞v
291	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
292	HNC⁺	hydrogen isocyanide cation
293	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
294	LiNH₂	lithium amide
295	HBNH	Boranimine	¹Σ	C_∞v
296	CNH₂	Aminomethylidyne radical	²B₂	C_2v
297	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
298	HCNH	methyleneazane	²A^'	CS cis
299	HCNH	methyleneazane	²A^'	CS trans
300	N₂H₂	(E)-diazene	¹A_g	C_2h
301	N₂H₂	(Z)-Diazene	¹A₁	C_2v
302	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
303	CH₂NH	Methanimine	¹A^'	C_s
304	CH₂NH⁺	Methanimine cation
305	CHNH₂	aminomethylene
306	CHNH₂⁺	Aminocarbene cation
307	CH₂PH	Phosphaethene	¹A^'	C_s
308	BH₂NH₂	Boranamine
309	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
310	N₂H₄	Hydrazine	¹A	C₂
311	N₂H₄⁺	hydrazine cation	²A_G	C_2h
312	CH₃NH₂	methyl amine	¹A^'	C_s
313	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
314	SiH₃NH₂	Silane, amino
315	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
316	BH₃PH₃	borane phosphine
317	BH₃NH₃	borane ammonia	¹A₁	C_3v
318	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
319	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
320	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
321	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
322	N₂H₇⁺	ammonia ammonium dimer
323	LiO	lithium oxide	²Σ	C_∞v
324	LiS	Lithium monosulfide	²Π	C_∞v
325	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
326	NaO	sodium monoxide	²Σ	C_∞v
327	NaS	Sodium sulfide	²Π	C_∞v
328	BeO	beryllium oxide	¹Σ	C_∞v
329	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
330	BO	boron monoxide	²Σ	C_∞v
331	ScO	Scandium monoxide	²Σ	C_∞v
332	GaO	Gallium monoxide	²Σ	C_∞v
333	CO	Carbon monoxide	¹Σ	C_∞v
334	CO^-	carbon monoxide anion	²Π	C_∞v
335	CO⁺	carbon monoxide cation	²Σ	C_∞v
336	TiO	Titanium monoxide	³Δ	C_∞v
337	GeO	Germanium monoxide	¹Σ	C_∞v
338	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
339	GeS	Germanium monosulfide	¹Σ	C_∞v
340	SiSe	Silicon Monoselenide
341	SiSe⁺	Silicon Monoselenide cation
342	NO	Nitric oxide	²Π	C_∞v
343	NO^-	nitric oxide anion	³Σ	C_∞v
344	NO⁺	nitric oxide cation	¹Σ	C_∞v
345	NS	Mononitrogen monosulfide	²Π	C_∞v
346	NS^-	nitrogen sulfide anion	³Σ	C_∞v
347	PO	Phosphorus monoxide	²Π	C_∞v
348	PS	phosphorus sulfide	²Σ	C_∞v
349	VO	Vanadium monoxide	⁴Σ^-
350	NSe	Nitrogen monoselenide	²Π	C_∞v
351	AsS	Arsenic monosulfide	²Π	C_∞v
352	PSe	Phosphorus monoselenide	²Π	C_∞v
353	AsSe	Arsenic monoselenide	²Π	C_∞v
354	O₂	Oxygen diatomic	³Σ_g	D_∞h
355	O₂	Oxygen diatomic	¹Δ_g	D_∞h
356	O₂^-	oxygen diatomic anion	²Π	D_∞h
357	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
358	SO	Sulfur monoxide	³Σ	C_∞v
359	SO⁺	sulfur monoxide cation	²Π	C_∞v
360	S₂	Sulfur diatomic	³Σ_g	D_∞h
361	SeO	Selenium monoxide	³Σ	C_∞v
362	LiOH	lithium hydroxide	¹Σ	C_∞v
363	BeOH	beryllium monohydroxide	²A^'	C_s
364	BeOH	beryllium monohydroxide	²Σ	C_∞v
365	HBO	Boron hydride oxide	¹Σ	C_∞v
366	COH	Hydroxymethylidyne
367	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
368	HCO^-	formyl anion	¹A^'	C_s
369	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
370	NOH	Hydroxyimidogen	³A^"	C_s
371	NOH⁺	O-protonated nitric oxide	²A^'	C_s
372	HO₂	Hydroperoxy radical	²A^"	C_s
373	HO₂⁺	Hydroperoxy cation	³A^"	C_s
374	HSO⁺	Sulfur Monoxide, S-protonated
375	SOH	Sulfur Hydroxide
376	SOH⁺	Sulfur Monoxide, protonated
377	HS₂	Thiosulfeno radical	²A^"	C_s
378	H₂CO	Formaldehyde	¹A₁	C_2v
379	H₂CO^-	formaldehyde anion	²A^'	C_s
380	H₂CO^-	formaldehyde anion
381	H₂CO⁺	formaldehyde cation	²B₂	C_2v
382	HOCH	hydroxycarbene	¹A^'	CS trans
383	HOCH	hydroxycarbene	¹A^'	CS cis
384	H₂CS	Thioformaldehyde	¹A₁	C_2v
385	H₂CS^-	thioformaldehyde anion
386	H₂CS^-	thioformaldehyde anion
387	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
388	H₂NO	nitroxide	²B₁	C_2v
389	H₂NO	nitroxide	²A^'	C_s
390	H₂O₂	Hydrogen peroxide	¹A	C₂
391	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
392	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
393	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
394	H₂OO	water oxide
395	HOSH	hydrogen thioperoxide
396	H₂S₂	Disulfane	¹A	C₂
397	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
398	CH₂OH	Hydroxymethyl radical	²A	C₁
399	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
400	CH₃O^-	methoxy anion	¹A₁	C_3v
401	CH₃O⁺	Methoxy cation	³A₁	C_3v
402	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
403	NH₂OH	hydroxylamine	¹A^'	C_s
404	NH₂OH⁺	Hydroxylamine cation
405	NH₃O	Ammonia Oxide	¹A₁	C_3v
406	H₂POH	Phosphinous acid	¹A₁^'	CS trans
407	H₂POH	Phosphinous acid	¹A₁^'	CS cis
408	H₃PO	Phosphine oxide	¹A₁	C_3v
409	NH₂SH	Thiohydroxylamine
410	NH₂SH	Thiohydroxylamine
411	NH₃S	sulfidoazane
412	CH₃OH	Methyl alcohol	¹A^'	C_s
413	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
414	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
415	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
416	CH₃OH⁺	Methyl alcohol cation	²A	C₁
417	CH₃SH	Methanethiol	¹A^'	C_s
418	CH₃SH⁺	Methanethiol cation	²A^"	C_s
419	SiH₃OH	silanol
420	NH₂OH₂⁺	protonated hydroxylamine
421	NH₃OH⁺	N-protonated hydroxylamine
422	H₂OH₂O	water dimer	¹A^'	C_s
423	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
424	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
425	LiF	lithium fluoride	¹Σ	C_∞v
426	LiCl	lithium chloride	¹Σ	C_∞v
427	NaF	sodium fluoride	¹Σ	C_∞v
428	NaF⁺	sodium fluoride cation	²Σ	C_∞v
429	NaCl	Sodium Chloride	¹Σ	C_∞v
430	LiBr	Lithium Bromide	¹Σ	C_∞v
431	LiF⁺	lithium fluoride cation	²Π	C_∞v
432	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
433	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
434	TiCl	Titanium Monochloride	⁴Σ	C_∞v
435	ZnF	Zinc monofluoride	²Σ	C_∞v
436	BF	Boron monofluoride	¹Σ	C_∞v
437	AlCl	Aluminum monochloride	¹Σ	C_∞v
438	ScF	Scandium monofluoride	¹Σ	C_∞v
439	BBr	Boron monobromide	¹Σ	C_∞v
440	GaF	Gallium monofluoride	¹Σ	C_∞v
441	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
442	AlBr	Aluminum monobromide
443	GaCl	Gallium monochloride	¹Σ_G	C_∞v
444	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
445	CF	Fluoromethylidyne	²Π	C_∞v
446	SiF	silicon monofluoride	²Π	C_∞v
447	SiF^-	silicon monofluoride anion	³Σ	C_∞v
448	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
449	CBr	Carbon monobromide	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl⁺	Germanium monochloride cation
452	SiBr	Silicon monobromide	²Π	C_∞v
453	SiBr⁺	Silicon monobromide cation
454	NCl	nitrogen monochloride	³Σ	C_∞v
455	AsF	Arsenic monofluoride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	¹Δ	C_∞v
457	NBr	nitrogen monobromide	³Σ^-	C_∞v
458	AsCl	Arsenic monochloride	³Σ	C_∞v
459	PBr	Phosphorus monobromide
460	FO	Oxygen monofluoride	²Π	C_∞v
461	SF	Monosulfur monofluoride	²Π	C_∞v
462	SCl	sulfur monochloride	²Π	C_∞v
463	BrO	Bromine monoxide	²Π	C_∞v
464	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
465	SeF	Selenium monofluoride	²Π	C_∞v
466	SeCl	Selenium monochloride	²Π	C_∞v
467	BrCl	Bromine monochloride	¹Σ	C_∞v
468	F₂	Fluorine diatomic	¹Σ_g	D_∞h
469	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
470	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
471	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
472	ClF⁺	clorine monofluoride cation	²Π	C_∞v
473	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
474	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
475	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
476	BrF	Bromine monofluoride	¹Σ	C_∞v
477	Br₂	Bromine diatomic	¹Σ_g	D_∞h
478	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
479	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
480	HCF	Fluoromethylene	¹A^'	C_s
481	HCF	Fluoromethylene	³A^"	C_s
482	HCCl	Chloromethylene	¹A^'	C_s
483	HCCl	Chloromethylene	³A^"	C_s
484	HOCl	hypochlorous acid	¹A^'	C_s
485	HOCl⁺	hypochlorous acid cation
486	HOBr	Hypobromous acid	¹A^'	C_s
487	HOBr⁺	Hypobromous acid cation	²A^"	C_s
488	F₂H⁺	Fluorine, protonated	¹A^'	C_s
489	ClFH⁺	Chlorine fluoride, F-protonated
490	FClH⁺	Chlorine fluoride, Cl-protonated
491	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
492	CH₂Br	bromomethyl radical
493	CH₂F	fluoromethyl radical	²A	C_s
494	CH₂F⁺	fluoromethyl cation
495	CH₂Cl⁺	chloromethyl cation
496	CH₂Cl	chloromethyl radical	²A^'	C_s
497	CH₂Cl	chloromethyl radical	²B₁	C_2v
498	NH₂Cl	chloramine	¹A^'	C_s
499	CH₃F⁺	methyl fluoride cation
500	CD₃F	methylfluoride-d3	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

100

CHD₃

methane-d3

¹A₁

C_3v

101

SiH₂D₂

silane-d2

102

SiH₄

Silane

¹A₁

T_d

103

GeH₄

Germane

¹A₁

T_d

104

SiH₅⁺

Silane, protonated

105

Nitrogen atom

⁴S

K_h

106

Nitrogen atom

²D

K_h

107

N⁺

Nitrogen atom cation

³P

K_h

108

Phosphorus atom

⁴S

K_h

109

Vanadium atom

⁴F

K_h

110

V⁺

Vanadium atom cation

⁵D

K_h

111

Arsenic atomic

⁴S

K_h

112

As^-

Arsenic anion

³P

K_h

113

As⁺

Arsenic cation

³P

K_h

114

phosphorus monohydride

³Σ^-

C_∞v

115

AsH

Arsenic monohydride

¹Σ

C_∞v

116

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

117

NH₂

Amino radical

²B₁

C_2v

118

NH₂⁺

Amino cation

³B₁

C_2v

119

NH₂⁺

Amino cation

¹A₁

C_2v

120

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

121

NH₃

Ammonia

¹A₁

C_3v

122

NH₃^-

Ammonia anion

²A₁

C_3v

123

NH₃⁺

ammonia cation

²A₂^"

D_3h

124

PH₃

Phosphine

¹A₁

C_3v

125

PH₃⁺

Phosphine cation

²A₁

C_3v

126

AsH₃

Arsine

¹A₁

C_3v

127

NH₄

Ammonium radical

128

NH₄⁺

ammonium cation

¹A₁

T_d

129

PH₄

Phosphoranyl radical

130

PH₄⁺

phosphonium cation

131

Oxygen atom

³S

K_h

132

O⁺

Oxygen atom cation

⁴S

K_h

133

Sulfur atom

³P

K_h

134

Sulfur atom

135

S^-

Sulfur atom anion

²P

K_h

136

S⁺

Sulfur atom cation

⁴S

K_h

137

Selenium atom

³P

K_h

138

Se^-

Selenium atom anion

²P

K_h

139

Se⁺

Selenium atom cation

⁴S

K_h

140

Hydroxyl radical

²Π

C_∞v

141

OH^-

hydroxide anion

¹Σ

C_∞v

142

OH⁺

hydoxyl cation

³Σ

C_∞v

143

Mercapto radical

²Π

C_∞v

144

HS^-

mercapto anion

¹Σ

C_∞v

145

HS⁺

sulfur monohydride cation

³Σ

C_∞v

146

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

147

HSe

Selenium monohydride

²Π

C_∞v

148

HSe^-

selenium monohydride anion

¹Σ

C_∞v

149

HSe⁺

selenium monohydride cation

³Σ

C_∞v

150

H₂O

Water

¹A₁

C_2v

151

H₂O^-

water anion

²A₁

C_2v

152

H₂O^-

water anion

²A^'

C_s

153

H₂O⁺

water cation

²B₁

C_2v

154

HDO

Water-d1

¹A₁

C_2v

155

H₂S

Hydrogen sulfide

¹A₁

C_2v

156

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

157

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

158

H₂Se

Hydrogen selenide

¹A₁

C_2v

159

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

160

H₃O⁺

hydronium cation

¹A₁

C_3v

161

H₃S⁺

Sulfonium cation

¹A₁

C_3v

162

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

163

Fluorine atom

²P

K_h

164

F^-

Fluorine atom anion

¹S

K_h

165

F⁺

Fluorine atom cation

³S

K_h

166

F⁺

Fluorine atom cation

¹D

K_h

167

Chlorine atom

²P

K_h

168

Cl^-

Chlorine atom anion

¹S

K_h

169

Cl⁺

Chlorine atom cation

³P

K_h

170

Cl⁺

Chlorine atom cation

¹D

K_h

171

Bromine atom

²P

K_h

172

Br^-

Bromine atom anion

¹S

K_h

173

Br⁺

Bromine atom cation

³P

K_h

174

Hydrogen fluoride

¹Σ

C_∞v

175

HCl

Hydrogen chloride

¹Σ

C_∞v

176

HCl⁺

hydrogen chloride cation

²Π

C_∞v

177

HBr

hydrogen bromide

¹Σ

C_∞v

178

HBr^-

hydrogen bromide anion

²Σ

C_∞v

179

HBr⁺

hydrogen bromide cation

²Π

C_∞v

180

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

181

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

182

Neon atom

¹S

K_h

183

Neon atom

184

Ne⁺

Neon atom cation

²P

K_h

185

Argon atom

¹S

K_h

186

Krypton atom

¹S

K_h

187

Kr⁺

Krypton cation

²P

K_h

188

HeLi⁺

Helium Lithium cation

189

NeH

neon hydrogen

²Σ

C_∞v

190

ArH⁺

Argon hydride cation

¹Σ

C_∞v

191

KrH⁺

Protonated Krypton

¹Σ

C_∞v

192

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

193

Li₂

Lithium diatomic

¹Σ_g

D_∞v

194

Na₂

Sodium diatomic

¹Σ_g

D_∞h

195

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

196

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

197

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

198

Be₂

Beryllium diatomic

³Π_g

D_∞h

199

BeMg

Beryllium Magnesium

¹Σ

C_∞v

200

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

201

LiB

Lithium boride

³Π

C_∞v

202

LiAl

Lithium Aluminum

203

NaAl

Sodium aluminum

¹Σ

C_∞v

204

BeB

Beryllium monoboride

²Π

C_∞v

205

B₂

Boron diatomic

³Σ_g

D_∞h

206

B₂

Boron diatomic

¹Σ_g

D_∞h

207

B₂

Boron diatomic

⁵Σ_u

D_∞h

208

B₂⁺

Boron diatomic cation

²Π

D_∞h

209

BAl

Boron Aluminum

³Σ

C_∞v

210

BGa

Boron Gallium

³Σ

C_∞v

211

AlGa

Aluminum Gallium

³Σ

C_∞v

212

AlGa

Aluminum Gallium

¹Σ

C_∞v

213

Ga₂

Gallium diatomic

³P_iu

214

HBBH

Diborane(2)

³Σ_G

D_∞h

215

LiBH₄

Lithium borohydride

¹A₁

C_3v

216

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

217

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

218

B₂H₆

Diborane

¹A_g

D_2h

219

B₂H₆⁺

Diborane cation

220

Al₂H₆

dialane

¹A_G

D_2h

221

Ga₂H₆

digallane

¹A_G

D_2h

222

LiC

Lithium Carbide

⁴Σ

C_∞v

223

BeC

Beryllium Carbide

³Σ^-

C_∞v

224

BeC

Beryllium Carbide

225

boron monocarbide

⁴Σ^-

C_∞v

226

AlC

Aluminum carbide

⁴Σ

C_∞v

227

BSi

Boron silicide

⁴Σ

C_∞v

228

BSi

Boron silicide

²Σ

C_∞v

229

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

230

C₂

Carbon diatomic

³Σ_g^-

231

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

232

SiC

silicon monocarbide

³Σ

C_∞v

233

SiC

silicon monocarbide

¹Σ

C_∞v

234

SiGe

Silicon Germanium

235

C₂H

Ethynyl radical

²Σ

C_∞v

236

C₂H^-

Ethynyl anion

¹Σ

C_∞v

237

C₂H₂

Acetylene

¹Σ_g

D_∞h

238

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

239

C₂H₂⁺

acetylene cation

240

CCH₂

vinylidene

³B₂

C_2v

241

H₂CC^-

vinylidene anion

242

HCCH^-

acetylene anion

243

HCCH^-

acetylene anion

244

CH₃Li

methyl lithium

¹A₁

C_3v

245

CH₂BH

methyleneborane

¹A₁

C_2v

246

C₂H₃

vinyl

²A^'

C_s

247

C₂H₃^-

vinyl anion

¹A^'

C_s

248

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

249

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

250

C₂H₄

Ethylene

¹A_g

D_2h

251

C₂H₄^-

Ethylene anion

²A_g

C_2h

252

C₂H₄⁺

Ethylene cation

²B₃

D₂

253

Si₂H₄

Disilene

254

CH₃BH₂

methylborane

¹A^'

C_s

255

C₂H₅

Ethyl radical

²A^'

C_s

256

C₂H₅^-

Ethyl anion

¹A^'

C_s

257

C₂H₆

Ethane

¹A_1g

D_3d

258

C₂H₆

Ethane

¹A₁^'

D_3h

259

Si₂H₆

disilane

¹E_u

D_3d

260

LiP

Lithium monophosphide

261

LiP

Lithium monophosphide

262

BeN

Beryllium mononitride

⁴Σ

C_∞v

263

BeN

Beryllium mononitride

²Π

C_∞v

264

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

265

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

266

MgN

Magnesium Nitride

267

MgN

Magnesium Nitride

268

Boron monophosphide

³Π

C_∞v

269

Boron monophosphide

¹Σ

C_∞v

270

AlP

Aluminum monophosphide

³Σ

C_∞v

271

AlP

Aluminum monophosphide

³Π

C_∞v

272

AlP

Aluminum monophosphide

¹Σ

C_∞v

273

GaN

Gallium mononitride

³Π

C_∞v

274

GaN

Gallium mononitride

¹Σ

C_∞v

275

GaP

Gallium monophosphide

³Σ

C_∞v

276

GaP

Gallium monophosphide

¹Σ

C_∞v

277

GaAs

Gallium arsenide

³Π

278

GaAs

Gallium arsenide

¹Σ

279

boron nitride

³Π

C_∞v

280

boron nitride

¹Σ

C_∞v

281

Cyano radical

²Σ

C_∞v

282

CN^-

cyanide anion

¹Σ

C_∞v

283

SiP

Silicon monophosphide

²Π

C_∞v

284

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

285

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

286

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

287

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

288

AsN

Arsenic mononitride

¹Σ

C_∞v

289

AsP

Arsenic monophosphide

¹Σ

C_∞v

290

HCN

Hydrogen cyanide

¹Σ

C_∞v

291

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

292

HNC⁺

hydrogen isocyanide cation

293

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

294

LiNH₂

lithium amide

295

HBNH

Boranimine

¹Σ

C_∞v

296

CNH₂

Aminomethylidyne radical

²B₂

C_2v

297

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

298

HCNH

methyleneazane

²A^'

CS cis

299

HCNH

methyleneazane

²A^'

CS trans

300

N₂H₂

(E)-diazene

¹A_g

C_2h

301

N₂H₂

(Z)-Diazene

¹A₁

C_2v

302

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

303

CH₂NH

Methanimine

¹A^'

C_s

304

CH₂NH⁺

Methanimine cation

305

CHNH₂

aminomethylene

306

CHNH₂⁺

Aminocarbene cation

307

CH₂PH

Phosphaethene

¹A^'

C_s

308

BH₂NH₂

Boranamine

309

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

310

N₂H₄

Hydrazine

¹A

C₂

311

N₂H₄⁺

hydrazine cation

²A_G

C_2h

312

CH₃NH₂

methyl amine

¹A^'

C_s

313

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

314

SiH₃NH₂

Silane, amino

315

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

316

BH₃PH₃

borane phosphine

317

BH₃NH₃

borane ammonia

¹A₁

C_3v

318

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

319

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

320

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

321

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

322

N₂H₇⁺

ammonia ammonium dimer

323

LiO

lithium oxide

²Σ

C_∞v

324

LiS

Lithium monosulfide

²Π

C_∞v

325

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

326

NaO

sodium monoxide

²Σ

C_∞v

327

NaS

Sodium sulfide

²Π

C_∞v

328

BeO

beryllium oxide

¹Σ

C_∞v

329

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

330

boron monoxide

²Σ

C_∞v

331

ScO

Scandium monoxide

²Σ

C_∞v

332

GaO

Gallium monoxide

²Σ

C_∞v

333

Carbon monoxide

¹Σ

C_∞v

334

CO^-

carbon monoxide anion

²Π

C_∞v

335

CO⁺

carbon monoxide cation

²Σ

C_∞v

336

TiO

Titanium monoxide

³Δ

C_∞v

337

GeO

Germanium monoxide

¹Σ

C_∞v

338

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

339

GeS

Germanium monosulfide

¹Σ

C_∞v

340

SiSe

Silicon Monoselenide

341

SiSe⁺

Silicon Monoselenide cation

342

Nitric oxide

²Π

C_∞v

343

NO^-

nitric oxide anion

³Σ

C_∞v

344

NO⁺

nitric oxide cation

¹Σ

C_∞v

345

Mononitrogen monosulfide

²Π

C_∞v

346

NS^-

nitrogen sulfide anion

³Σ

C_∞v

347

Phosphorus monoxide

²Π

C_∞v

348

phosphorus sulfide

²Σ

C_∞v

349

Vanadium monoxide

⁴Σ^-

350

NSe

Nitrogen monoselenide

²Π

C_∞v

351

AsS

Arsenic monosulfide

²Π

C_∞v

352

PSe

Phosphorus monoselenide

²Π

C_∞v

353

AsSe

Arsenic monoselenide

²Π

C_∞v

354

O₂

Oxygen diatomic

³Σ_g

D_∞h

355

O₂

Oxygen diatomic

¹Δ_g

D_∞h

356

O₂^-

oxygen diatomic anion

²Π

D_∞h

357

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

358

Sulfur monoxide

³Σ

C_∞v

359

SO⁺

sulfur monoxide cation

²Π

C_∞v

360

S₂

Sulfur diatomic

³Σ_g

D_∞h

361

SeO

Selenium monoxide

³Σ

C_∞v

362

LiOH

lithium hydroxide

¹Σ

C_∞v

363

BeOH

beryllium monohydroxide

²A^'

C_s

364

BeOH

beryllium monohydroxide

²Σ

C_∞v

365

HBO

Boron hydride oxide

¹Σ

C_∞v

366

COH

Hydroxymethylidyne

367

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

368

HCO^-

formyl anion

¹A^'

C_s

369

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

370

NOH

Hydroxyimidogen

³A^"

C_s

371

NOH⁺

O-protonated nitric oxide

²A^'

C_s

372

HO₂

Hydroperoxy radical

²A^"

C_s

373

HO₂⁺

Hydroperoxy cation

³A^"

C_s

374

HSO⁺

Sulfur Monoxide, S-protonated

375

SOH

Sulfur Hydroxide

376

SOH⁺

Sulfur Monoxide, protonated

377

HS₂

Thiosulfeno radical

²A^"

C_s

378

H₂CO

Formaldehyde

¹A₁

C_2v

379

H₂CO^-

formaldehyde anion

²A^'

C_s

380

H₂CO^-

formaldehyde anion

381

H₂CO⁺

formaldehyde cation

²B₂

C_2v

382

HOCH

hydroxycarbene

¹A^'

CS trans

383

HOCH

hydroxycarbene

¹A^'

CS cis

384

H₂CS

Thioformaldehyde

¹A₁

C_2v

385

H₂CS^-

thioformaldehyde anion

386

H₂CS^-

thioformaldehyde anion

387

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

388

H₂NO

nitroxide

²B₁

C_2v

389

H₂NO

nitroxide

²A^'

C_s

390

H₂O₂

Hydrogen peroxide

¹A

C₂

391

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

392

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

393

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

394

H₂OO

water oxide

395

HOSH

hydrogen thioperoxide

396

H₂S₂

Disulfane

¹A

C₂

397

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

398

CH₂OH

Hydroxymethyl radical

²A

C₁

399

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

400

CH₃O^-

methoxy anion

¹A₁

C_3v

401

CH₃O⁺

Methoxy cation

³A₁

C_3v

402

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

403

NH₂OH

hydroxylamine

¹A^'

C_s

404

NH₂OH⁺

Hydroxylamine cation

405

NH₃O

Ammonia Oxide

¹A₁

C_3v

406

H₂POH

Phosphinous acid

¹A₁^'

CS trans

407

H₂POH

Phosphinous acid

¹A₁^'

CS cis

408

H₃PO

Phosphine oxide

¹A₁

C_3v

409

NH₂SH

Thiohydroxylamine

410

NH₂SH

Thiohydroxylamine

411

NH₃S

sulfidoazane

412

CH₃OH

Methyl alcohol

¹A^'

C_s

413

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

414

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

415

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

416

CH₃OH⁺

Methyl alcohol cation

²A

C₁

417

CH₃SH

Methanethiol

¹A^'

C_s

418

CH₃SH⁺

Methanethiol cation

²A^"

C_s

419

SiH₃OH

silanol

420

NH₂OH₂⁺

protonated hydroxylamine

421

NH₃OH⁺

N-protonated hydroxylamine

422

H₂OH₂O

water dimer

¹A^'

C_s

423

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

424

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

425

LiF

lithium fluoride

¹Σ

C_∞v

426

LiCl

lithium chloride

¹Σ

C_∞v

427

NaF

sodium fluoride

¹Σ

C_∞v

428

NaF⁺

sodium fluoride cation

²Σ

C_∞v

429

NaCl

Sodium Chloride

¹Σ

C_∞v

430

LiBr

Lithium Bromide

¹Σ

C_∞v

431

LiF⁺

lithium fluoride cation

²Π

C_∞v

432

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

433

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

434

TiCl

Titanium Monochloride

⁴Σ

C_∞v

435

ZnF

Zinc monofluoride

²Σ

C_∞v

436

Boron monofluoride

¹Σ

C_∞v

437

AlCl

Aluminum monochloride

¹Σ

C_∞v

438

ScF

Scandium monofluoride

¹Σ

C_∞v

439

BBr

Boron monobromide

¹Σ

C_∞v

440

GaF

Gallium monofluoride

¹Σ

C_∞v

441

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

442

AlBr

Aluminum monobromide

443

GaCl

Gallium monochloride

¹Σ_G

C_∞v

444

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

445

Fluoromethylidyne

²Π

C_∞v

446

SiF

silicon monofluoride

²Π

C_∞v

447

SiF^-

silicon monofluoride anion

³Σ

C_∞v

448

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

449

CBr

Carbon monobromide

²Π

C_∞v

450

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

451

GeCl⁺

Germanium monochloride cation

452

SiBr

Silicon monobromide

²Π

C_∞v

453

SiBr⁺

Silicon monobromide cation

454

NCl

nitrogen monochloride

³Σ

C_∞v

455

AsF

Arsenic monofluoride

³Σ

C_∞v

456

AsF

Arsenic monofluoride

¹Δ

C_∞v

457

NBr

nitrogen monobromide

³Σ^-

C_∞v

458

AsCl

Arsenic monochloride

³Σ

C_∞v

459

PBr

Phosphorus monobromide

460

Oxygen monofluoride

²Π

C_∞v

461

Monosulfur monofluoride

²Π

C_∞v

462

SCl

sulfur monochloride

²Π

C_∞v

463

BrO

Bromine monoxide

²Π

C_∞v

464

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

465

SeF

Selenium monofluoride

²Π

C_∞v

466

SeCl

Selenium monochloride

²Π

C_∞v

467

BrCl

Bromine monochloride

¹Σ

C_∞v

468

F₂

Fluorine diatomic

¹Σ_g

D_∞h

469

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

470

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

471

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

472

ClF⁺

clorine monofluoride cation

²Π

C_∞v

473

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

474

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

475

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

476

BrF

Bromine monofluoride

¹Σ

C_∞v

477

Br₂

Bromine diatomic

¹Σ_g

D_∞h

478

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

479

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

480

HCF

Fluoromethylene

¹A^'

C_s

481

HCF

Fluoromethylene

³A^"

C_s

482

HCCl

Chloromethylene

¹A^'

C_s

483

HCCl

Chloromethylene

³A^"

C_s

484

HOCl

hypochlorous acid

¹A^'

C_s

485

HOCl⁺

hypochlorous acid cation

486

HOBr

Hypobromous acid

¹A^'

C_s

487

HOBr⁺

Hypobromous acid cation

²A^"

C_s

488

F₂H⁺

Fluorine, protonated

¹A^'

C_s

489

ClFH⁺

Chlorine fluoride, F-protonated

490

FClH⁺

Chlorine fluoride, Cl-protonated

491

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

492

CH₂Br

bromomethyl radical

493

CH₂F

fluoromethyl radical

²A

C_s

494

CH₂F⁺

fluoromethyl cation

495

CH₂Cl⁺

chloromethyl cation

496

CH₂Cl

chloromethyl radical

²A^'

C_s

497

CH₂Cl

chloromethyl radical

²B₁

C_2v

498

NH₂Cl

chloramine

¹A^'

C_s

499

CH₃F⁺

methyl fluoride cation

500

CD₃F

methylfluoride-d3

¹A₁

C_3v

501

CH₃F

Methyl fluoride

¹A₁

C_3v

502

CD₃Cl

methyl chloride d3

¹A₁

C_3v

503

CH₃Cl

Methyl chloride

¹A₁

C_3v

504

SiH₃Cl

chlorosilane

¹A₁

C₁

505

CH₃Br

methyl bromide

¹A₁

C_3v

506

SiH₃Br

bromosilane

¹A₁

C_3v

507

NH₃Cl⁺

protonated monochloroammonia

508

CH₃ClH⁺

methyl chloride, protonated

509

NH₄Cl

Ammonium chloride

510

LiNe⁺

Lithium Neon cation

511

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

512

Ar₂

Argon diatomic

¹S_g

D_∞h

513

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

514

Li₃

Lithium trimer

²B₂

C_2v

515

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

516

C₃

carbon trimer

¹Σ_g

D_∞h

517

C₃

carbon trimer

¹A₁

C_2v

518

C₃H₃

cyclopropenyl radical

²A^'

C_s

519

C₃H₄

cyclopropene

¹A₁

C_2v

520

CH₃CCH

propyne

¹A^'

C_3v

521

C₃H₅

Allyl radical

²A₂

C_2v

522

C₃H₅

Allyl radical

²A^"

C_s

523

CH₃CHCH

1-propenyl radical

²A^'

C_s

524

C₃H₆

Cyclopropane

¹A₁^'

D_3h

525

CH₂CHCH₃

Propene

¹A^'

C_s

526

C₃H₇

n-Propyl radical

²A^"

C₁

527

C₃H₇⁺

cyclopropane, protonated

528

CH₃CHCH₃

Isopropyl radical

²A

C₂

529

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

530

C₃H₈

Propane

¹A₁

C_2v

531

Si₃H₈

trisilane

532

LiCN

lithium cyanide

¹Σ

C*V LiCN

533

LiCN

lithium cyanide

¹A^'

C_s

534

LiCN

lithium cyanide

¹Σ

C*V LiNC

535

NaCN

Sodium Cyanide

¹Σ

C_∞v

536

NaCN

Sodium Cyanide

¹A

C_s

537

NaCN

Sodium Cyanide

¹Σ

C_∞v

538

ZnCN

Zinc monocyanide

²Σ

C_∞v

539

ZnNC

Zinc isocyanide

²Σ

C_∞v

540

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

541

NCN

Cyanoimidogen

³Σ_g

D_∞h

542

NCN

Cyanoimidogen

¹Σ_g

D_∞h

543

N₃

azide radical

²Π_g

D_∞h

544

N₃⁺

azide cation

³Σ_g

D_∞h

545

N₃⁺

azide cation

³Σ

C_∞v

546

HCCN

cyanomethylene

³A^"

C_s

547

HCCN

cyanomethylene

³Σ

C_∞v

548

HCCN

cyanomethylene

549

HN₃⁺

Hydrazoic acid cation

550

HNCNH

diiminomethane

¹A

C₂

551

NH₂CN

cyanamide

¹A₁

C_2v

552

HNNNH⁺

1,2-Triazadienium

553

CH₃CN

Acetonitrile

¹A₁

C_3v

554

CH₃CN^-

acetonitrile anion

²E

C_3v

555

CH₃CN^-

acetonitrile anion

²A^'

C_s

556

CHNCH₂

2H-Azirine

557

CHNHCH

1H-Azirine

558

H₂CCNH

Ethenimine

559

H₂CNCH

methyleneaminomethylene

560

HCCNH₂

Ethynamine

561

HCNCH₂⁺

2H-Azirine cation

562

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

563

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

564

NH₂CNH⁺

cyanamide, cn protonated

565

NH₃CN⁺

cyanamide, amine protonated

566

CH₂CHNH

vinylazine

²A^"

CS cis

567

CH₂CHNH

vinylazine

²A^"

CS trans

568

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

569

CH₃CHNH

ethanimine

¹A^'

CS NH down

570

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

571

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

572

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

573

CH₃CH₂NH₂

Ethylamine

574

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

575

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

576

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

577

Li₂O

dilithium oxide

¹Σ_g

D_∞h

578

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

579

Li₂S

dilithium sulfide

¹A₁

C_2v

580

Na₂O

disodium monoxide

¹Σ_g

Linear

581

Na₂O

disodium monoxide

¹A₁

C_2v

582

Na₂S

Sodium sulfide

583

Na₂S

Sodium sulfide

584

NaO₂

Sodium superoxide

585

CCO

Dicarbon monoxide

³Σ

C_∞v

586

CCO

Dicarbon monoxide

¹Π

C_∞v

587

NCO

isocyanato radical

²Π

C_∞v

588

N₂O

Nitrous oxide

¹Σ

C_∞v

589

N₂O^-

Nitrous oxide anion

²A^'

C_s

590

NNS

Nitrogen sulfide

¹Σ

C_∞v

591

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

592

CO₂

Carbon dioxide

¹Σ_g

D_∞h

593

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

594

OCS

Carbonyl sulfide

¹Σ

C_∞v

595

CS₂

Carbon disulfide

¹Σ_g

D_∞h

596

CS₂^-

Carbon disulfide anion

²A₁

C_2v

597

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

598

OCSe

Carbonyl selenide

¹Σ

C_∞v

599

SCSe

Carbon sulfide selenide

600

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

601

CSe₂

Carbon diselenide

¹A₁

D_∞h

602

NO₂

Nitrogen dioxide

²A₁

C_2v

603

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

604

NSO

sulfinyl amidogen

605

SNO

Nitrogen oxide sulfide

606

AsO₂

Aresenic dioxide

²A₁

C_2v

607

O₃

Ozone

¹A₁

C_s

608

SO₂

Sulfur dioxide

¹A₁

C_2v

609

S₃

Sulfur trimer

¹A₁

C_2v

610

S₃

Sulfur trimer

611

S₃⁺

Sulfur trimer cation

²B₂

C_2v

612

SeO₂

Selenium dioxide

¹A₁

C_2v

613

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

614

HCCO

ketenyl radical

²Π

C_∞v

615

HCCO

ketenyl radical

²A^"

C_s

616

HCNO

fulminic acid

¹Σ

C_∞v

617

HCNO

fulminic acid

¹A^'

C_s

618

HNCS

Isothiocyanic acid

619

HSCN

thiocyanic acid

¹A^'

C_s

620

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

621

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

622

HCOO

formate neutral radical

²A^'

C_s

623

HOCO

Hydrocarboxyl radical

¹A^'

cis

624

HOCO

Hydrocarboxyl radical

¹A^'

trans

625

O₃H⁺

protonated ozone

¹A^'

C_s

626

O₃H⁺

protonated ozone

627

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

628

C₂H₂O

Oxirene

¹A₁

C_2v

629

CH₂CO

Ketene

¹A₁

C_2v

630

CH₂CS

Thioketene

631

Be(OH)₂

Beryllium hydroxide

632

NH₂NO

Nitrosamide

¹A

C₁

633

H₂COO

Dioxymethyl radical

²A^'

C_s

634

H₂COO⁺

dioxymethyl cation

²A^'

C_s

635

HCOOH

Formic acid

¹A^'

C_s

636

HCOOH

Formic acid

637

H₂O₃

Hydrogen trioxide

¹A

C₂

638

HSSSH

trisulfane

¹A^'

C_s

639

NaOCH₃

Sodium methoxide

¹A₁

C_3v

640

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

641

BH₃CO

Borane carbonyl

¹A₁

C_3v

642

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

643

CH₂COH⁺

ketene, protonated

644

CH₂NOH

formaldoxime

¹A^'

C_s

645

CH₃NO

nitrosomethane

¹A^'

C_s

646

CHONH₂

formamide

¹A^'

Planar

647

CHONH₂

formamide

¹A

Non-Planar

648

CNOH₃

1,2-oxaziridine

¹A

C₁

649

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

650

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

651

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

652

CHSNH₂

thioformamide

653

NHCHSH

Methanimidothioic acid

654

C₂H₄O

Ethylene oxide

¹A₁

C_2v

655

C₂H₄O⁺

ethylene oxide cation

656

CH₃CHO

Acetaldehyde

¹A^'

C_s

657

CH₃CHO⁺

acetaldehyde cation

658

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

659

C₂H₄S

Thiirane

¹A₁

C_2v

660

CH₂CHSH

Ethenethiol

661

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

662

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

663

NH₂CHOH⁺

Formamide, O-protonated

664

CH₂(OH)₂

methanediol

¹A

C₂

665

CH₃SSH

Hydrogen methyl disulfide

666

HSCH₂SH

Methanedithiol

667

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

668

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

669

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

670

NH₂CH₂OH

aminomethanol

671

CH₃CH₂SH

ethanethiol

¹A^'

C_s

672

CH₃CH₂SH

ethanethiol

¹A

C₁

673

CH₃SCH₃⁺

dimethyl sulfide cation

674

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

675

CuF₂

Copper difluoride

²Π_g

D_∞h

676

CNF

iso cyanogen fluoride

¹Σ

C_∞v

677

BrCN

Cyanogen bromide

¹Σ

C_∞v

678

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

679

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

680

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

681

FCO

Carbonyl fluoride

²A^'

C_s

682

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

683

ClCO

carbonyl monochloride

²A^'

C_s

684

BF₂

Boron difluoride radical

²A₁

C_2v

685

FNS

Thionitrosyl fluoride

¹A^'

C_s

686

FSN

Thiazyl fluoride

¹A^'

C_s

687

OPCl

Phosphorus oxychloride

688

CF₂

Difluoromethylene

¹A₁

D_∞h

689

CFCl

chlorofluoromethylene

¹A^'

C_s

690

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

691

GeF₂

Germanium difluoride

¹A₁

C_2v

692

CBr₂

dibromomethylene

¹A₁

C_2v

693

CBr₂

dibromomethylene

³B₁

C_2v

694

OClO^-

Chlorine dioxide anion

¹A^'

C_s

695

ClSO

Sulfur chloride oxide

²A^"

C_s

696

BrOO

Bromine dioxide

697

PF₂

Phosphorus difluoride

698

FClO

chlorosyl fluoride

¹A^'

C_s

699

ClOF

Chlorine hypofluorite

¹A^'

C_s

700

SF₂

sulfur difluoride

¹A₁

C_2v

701

SF₂^-

sulfur difluoride anion

²A^'

C_s

702

SF₂^-

sulfur difluoride anion

²Π

D_∞h

703

SCl₂

Sulfur dichloride

¹A₁

C_2v

704

F₃^-

trifluoride anion

¹Σ_g

D_∞h

705

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

706

SFCl

Sulfur chloride fluoride

707

HCCCl

Chloroacetylene

¹Σ

C_∞v

708

HCCBr

bromoacetylene

¹Σ

C_∞v

709

HFCO⁺

formyl fluoride cation

²A^'

C_s

710

CHCl₂

dichloromethyl radical

²B₁

C_2v

711

CHCl₂

dichloromethyl radical

²A^'

C_s

712

CHF₂⁺

difluoromethyl cation

713

CHFCl

Chlorofluoromethyl radical

714

CHFCl⁺

Chlorofluoromethyl cation

715

CHCl₂⁺

dichloromethyl cation

716

CHBr₂

dibromomethyl radical

717

NHF₂

difluoramine

718

NHCl₂

dichloroamine

719

SiH₂F₂

difluorosilane

720

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

721

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

722

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

723

CH₂Br₂

dibromomethane

¹A₁

C_2v

724

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

725

CH₃MgBr

Methyl Magnesium Bromide

726

CH₂FOH

fluoromethanol

727

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

728

CHClCH₃

1-chloroethyl radical

²A

C₁

729

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

730

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

731

C₄

Carbon tetramer

³Σ_g

D_∞h

732

C₄

Carbon tetramer

733

C₄H₂

Diacetylene

¹Σ_g

D_∞h

734

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

735

C₄H₄

cyclobutadiene

¹A_g

D_2h

736

C₄H₄

Tetrahedrane

737

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

738

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

739

C₄H₈

methylcyclopropane

¹A^'

C_s

740

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

741

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

742

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

743

Li₃N

trilithium nitride

¹A^'

D_3h

744

Li₃N

trilithium nitride

¹A₁

C_3v

745

C₂N₂

Cyanogen

¹Σ_g

D_∞h

746

As₄

Arsenic tetramer

¹A₁

T_d

747

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

748

H₂CNCN

cyanamide, methylene

749

HNCCNH

Ethenediimine

750

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

751

CH₃N₃

methyl azide

¹A^'

C_s

752

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

753

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

754

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

755

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

756

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

757

H₂NCHCHNH₂

diaminoethylene

758

CH₇N₃

triaminomethane

759

C₄H₈

cyclobutane

¹A₁

D_2d

760

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

761

N(SiH₃)₃

trisilylamine

762

(CH₃)₃NH⁺

protonated trimethyl amine

763

C₃O

Tricarbon monoxide

¹Σ

C_∞v

764

ONNO

NO dimer

¹A_g

trans C2H

765

ONNO

NO dimer

¹A₁

cis C2V

766

S₂N₂

Disulfur dinitride

¹A_G

D_2h

767

CS₃^--

Carbonotrithioate

768

NO₃^-

nitrate anion

¹A₁^'

D_3h

769

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

770

SO₃

Sulfur trioxide

¹A₁^'

D_3h

771

S₄

Sulfur tetramer

772

S₄

Sulfur tetramer

773

S₄

Sulfur tetramer

774

NH₂NO₂

nitramide

¹A^'

C_s

775

C₃H₂O

Propadienal

776

C₃H₂O

Propadienal

777

CH₃NCO

methylisocyante

778

HOCH₂CN

cyanomethanol

779

CH₃NO₂

Methane, nitro-

¹A^'

C_s

780

NH₂COOH

Carbamic acid

¹A^'

C_s

781

NH₂COOH

Carbamic acid

¹A

C₁

782

H₃AlO₃

Aluminum hydroxide

783

NH₂CONH₂

Urea

¹A

C₂

784

NH₂CONH₂

Urea

¹A^'

C_s

785

NH₂CONH₂

Urea

¹A₁

C_2v

786

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

787

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

788

CH₃COCH₂

Acetonyl radical

²A^"

C_s

789

CH₂C(OH)NH₂

1-amino vinyl alchohol

790

CH₃C(OH)=NH

Ethaninidic acid

791

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

792

HCONHCH₃

N-methylformamide

¹A^'

CS cis

793

CH₃CSNH₂

Ethanethioamide

794

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

795

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

796

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

797

C₃H₅OH

Cyclopropanol

¹A

C₁

798

C₃H₆O

2-Propen-1-ol

¹A

C₁

799

C₃H₆O

Oxetane

¹A₁

C_2v

800

C₃H₆O

Oxetane

¹A^'

C_s

801

CH₃CH₂CHO

Propanal

¹A^'

C_s

802

CH₃COCH₃^-

acetone anion

²A^'

C_s

803

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

804

Li₂F₂

Lithium fluoride dimer

805

FNO₂

Nitryl fluoride

¹A₁

C_2v

806

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

807

CF₂O⁺

Carbonic difluoride cation

808

Cl₂CS

Thiophosgene

¹A₁

C_2v

809

BF₃

Borane, trifluoro-

¹A^'

D_3h

810

BF₃⁺

boron trifluoride cation

²B₂

C_2v

811

BF₃⁺

boron trifluoride cation

812

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

813

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

814

BCl₃⁺

Boron Trichloride cation

815

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

816

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

817

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

818

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

819

CF₂Cl

difluorochloromethyl radical

820

SiF₃

Silicon trifluoride radical

²A₁

C_3v

821

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

822

CFCl₂

dichlorofluoromethyl radical

823

CBr₃

tribromomethyl radical

824

ClO₂F

Chloryl fluoride

¹A^'

C_s

825

F₂SO

Thionyl Fluoride

¹A^'

C_s

826

SSCl₂

Thiothionyl chloride

827

NCl₃

nitrogen trichloride

¹A₁

C_3v

828

AsCl₃

Arsenous trichloride

¹A₁

C_3v

829

SF₃

Sulfur trifluoride

²A^'

C_s

830

ClF₃

Chlorine trifluoride

¹A₁

C_2v

831

HClO₃

Chloric Acid

¹A^'

C_s

832

HClO₃

Chloric Acid

¹A

C₁

833

SiHF₃

trifluorosilane

834

CDCl₃

trichloromethane-d

¹A₁

C_3v

835

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

836

CHFClBr

fluorochlorobromomethane

¹A

C₁

837

CHBr₂F

dibromofluoromethane

838

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

839

AsF₃H⁺

Arsenic trifluoride, protonated

840

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

841

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

842

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

843

CHBrCHBr

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

844

CHBrCHBr

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

845

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

846

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

847

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

848

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

849

CH₂BrCH₂Cl

1-bromo-2-chloroethane

850

CH₂CHCH₂F

Allyl Fluoride

851

CH₃CHCHF

trans-1-Fluoro-1-propene

852

CH₂FCH₂OH

2-fluoroethanol

853

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

854

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

855

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

856

CH₂FCH₂CH₃

1-Fluoropropane

857

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

858

B₅H₉

pentaborane9

859

C₅H₄

pentatetraene

860

C₅H₆

Propellane

¹A₁

D_3h

861

C₅H₈

Bicyclo[1.1.1]pentane

862

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

863

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

864

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

865

C₄H₄N

pyrrolide radical

²A₂

C_2v

866

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

867

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

868

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

869

C₄H₅N

Pyrrole

¹A₁

C_2v

870

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

871

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

872

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

873

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

874

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

875

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

876

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

877

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

878

ONONO

Nitrosyl nitrite

¹A₁

C_2v

879

HOONO₂

peroxy nitric acid

¹A

C₁

880

C₃H₂O₂

Propiolic acid

¹A^'

C_s

881

CHOOCHO

diformyl ether

882

C₃H₃NO

Oxazole

¹A^'

C_s

883

C₃H₃NS

Thiazole

884

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

885

C₄H₄Se

selenophene

886

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

887

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

888

CH₂CHSCHCH₂

Divinyl sulfide

889

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

890

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

891

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

892

C₄H₁₀O

Methyl propyl ether

¹A

C₁

893

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

894

C₄H₉SH

1-Butanethiol

895

BrONO₂

Bromine nitrate

¹A^'

C_s

896

TiF₄

Titanium tetrafluoride

¹A₁

T_d

897

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

898

CBr₂ClF

dibromochlorofluoromethane

899

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

900

CFBr₃

fluorotribromomethane

¹A₁

C_3v

901

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

902

SeF₄

Selenium tetrafluoride

903

CF₃OH

trifluoromethanol

¹A^'

C_s

904

CH₂ClCCCl

1,3-dichloropropyne

905

CHCl₂CCH

3,3-dichloropropyne

906

CHCl₂CHO

dichloroacetaldehyde

907

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

908

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

909

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

910

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

911

C₂H₂N₂O

Furazan

912

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

913

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

914

C₆H₂

hexatriyne

¹Σ_g

D_∞h

915

C₆H₆

Prismane

916

C₆H₆

Benzvalene

¹A₁

C_2v

917

C₆H₆

Dewar Benzene

918

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

919

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

920

N₃P₃

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

921

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

922

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

923

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

924

C₃H₂O₃

vinylene carbonate

925

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

926

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

927

C₅H₆O

2H-Pyran

928

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

929

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

930

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

931

C₄F₂

difluorobutadiyne

932

C₂ClF₃

Ethene, chlorotrifluoro-

933

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

934

CFClCClF

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

¹A_G

C_2h

935

CFClCFCl

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

¹A₁

C_2v

936

SiF₅^-

silicon pentafluoride anion

937

SF₅

Sulfur pentafluoride

²A₁

C_4v

938

CHFClCHClF

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

¹A_G

C_i

939

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

940

CHFClCHFCl

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

¹A

C₂

941

CHCl₂CHCl₂

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

942

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

943

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

944

CH(CN)₃

tricyanomethane

945

C₇H₁₀

Norbornene

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

C₈H₆

Calicene

¹A₁

C_2v

951

S₄N₄

Tetrasulfur tetranitride

952

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

953

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

954

C(CN)₄

tetracyanomethane

¹A₁

T_d

955

C₃F₆

hexafluoropropene

956

C₁₂H₈

biphenylene

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	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH	aluminum monohydride	alh
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	BH₂	boron dihydride	bh2
46	AlH₂	aluminum dihydride	alh2
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Ge	Germanium atom	ge
57	Sn	Tin atom	sn
58	Sn⁺	Tin cation	sn+
59	CH	Methylidyne	ch
60	CH^-	methylidyne anion	ch-
61	CH⁺	Methylidyne cation	ch+
62	SiH₂^-	silicon dihydride anion	sih2-
63	SiH₂⁺	silicon dihydride cation	sih2+
64	SiH₃^-	Silyl anion	sih3-
65	GeH₃	Germyl radical	geh3
66	CH₄⁺	Methane cation	ch4+
67	SiH₄⁺	Silane cation	sih4+
68	SnH₄	Stannane	snh4
69	N^-	Nitrogen atom anion	n-
70	P^-	Phosphorus atom anion	p-
71	P⁺	Phosphorus atom cation	p+
72	Sb	Antimony atom	sb
73	NH	Imidogen	nh
74	NH^-	Imidogen anion	nh-
75	NH⁺	imidogen cation	nh+
76	PH^-	phosphorus monohydride anion	ph-
77	PH⁺	phosphorus monohydride cation	ph+
78	AsH	Arsenic monohydride	ash
79	SbH	Antimony monohydride	sbh
80	ND₂	Amidogen-d2	nd2
81	NH₂^-	amino anion	nh2-
82	PH₂	Phosphino radical	ph2
83	PH₂^-	Phosphino anion	ph2-
84	PH₂⁺	Phosphino cation	ph2+
85	AsH₂	Arsenic dihydride	ash2
86	ND₃	Ammonia-d3	nd3
87	AsH₃⁺	Arsine cation	ash3+
88	SbH₃	Stibine	sbh3
89	AsH₄⁺	Arsonium	ash4+
90	O^-	Oxygen atom anion	o-
91	Cr	Chromium atom	cr
92	Te	Tellurium atom	te
93	Te⁺	Tellurium atom cation	te+
94	DO	Hydroxyl-d	od
95	DS	Mercapto-d	ds
96	TeH	Telluryl radical	teh
97	D₂O	Deuterium oxide	d2o
98	D₂S	Hydrogen sulfide-d2	d2s
99	H₂Te	Hydrogen Telluride	h2te
100	Mn	Manganese atom	mn
101	I	Iodine atom	iodine
102	I^-	Iodine atom anion	iodine-
103	I⁺	Iodine atom cation	iodine+
104	DF	Hydrofluoric acid-d	df
105	HF^-	hydrogen fluoride anion	hf-
106	HF⁺	hydrogen fluoride cation	hf+
107	DCl	Hydrochloric acid-d	dcl
108	HCl^-	hydrogen chloride anion	hcl-
109	HI	Hydrogen iodide	hi
110	HI⁺	Hydrogen iodide cation	hi+
111	H₂F⁺	dihydrogen fluoride cation	h2f+
112	H₂I⁺	Iodonium	h2i+
113	Ne^-	Neon atom anion	ne-
114	Ar^-	Argon atom anion	ar-
115	Ar⁺	Argon atom cation	ar+
116	Fe	Iron atom	fe
117	Xe	Xenon atom	xe
118	NeH⁺	neon hydrogen cation	neh+
119	XeH⁺	Xenon, protonated	xeh+
120	Co	Cobalt atom	cobalt
121	Ni	Nickel atom	ni
122	Li₂^-	lithium diatomic anion	li2-
123	NaLi	lithium sodium	lina
124	NaLi^-	lithium sodium anion	lina-
125	NaLi⁺	lithium sodium cation	lina+
126	LiK	Lithium Potassium	lik
127	NaK	Sodium Potassium	nak
128	NaK⁺	Sodium Potassium diatomic cation	nak+
129	K₂	Potassium diatomic	k2
130	Cu₂	Copper diatomic	cu2
131	LiBe	Lithium Beryllium	libe
132	LiMg	Lithium magnesium	limg
133	NaBe	Sodium Beryllium	nabe
134	NaMg	Sodium Magnesium	namg
135	Be₂^-	Beryllium diatomic anion	be2-
136	Be₂⁺	Beryllium diatomic cation	be2+
137	Mg₂^-	magnesium diatomic anion	mg2-
138	Mg₂⁺	magnesium diatomic cation	mg2+
139	Ca₂	Calcium diatomic	ca2
140	B₂^-	Boron diatomic anion	b2-
141	Al₂	Aluminum diatomic	al2
142	Al₂^-	aluminum diatomic anion	al2-
143	Al₂⁺	aluminum diatomic cation	al2+
144	CaC	Calcium monocarbide	cac
145	BC^-	boron monocarbide anion	bc-
146	BC⁺	boron monocarbide cation	bc+
147	C₂^-	carbon diatomic anion	c2-
148	SiC^-	silicon monocarbide anion	sic-
149	SiC⁺	silicon monocarbide cation	sic+
150	Si₂	Silicon diatomic	si2
151	Si₂^-	silcon diatomic anion	si2-
152	Si₂⁺	silcon diatomic cation	si2+
153	GeC	Germanium monocarbide	gec
154	Ge₂	Germanium diatomic	ge2
155	C₂H⁺	Ethynyl cation	c2h+
156	ZnCH₂	Zinc methylene	znch2
157	CCH₂	vinylidene	vinylidene
158	Si₂H₂	disilyne	si2h2
159	CuCH₃	monomethyl copper	cuch3
160	ZnCH₃	Zinc monomethyl	znch3
161	CH₃CH	methylmethylene	ch3ch
162	CH₂SiH₂	silaethylene	ch2sih2
163	C₂H₅⁺	Ethyl cation	c2h5+
164	C₂H₆⁺	ethane cation	c2h6+
165	CH₃SiH₃	methyl silane	ch3sih3
166	GeH₃CH₃	methyl germane	geh3ch3
167	C₂H₇⁺	Ethane, protonated	c2h7+
168	LiN	Lithium Nitride	lin
169	LiN⁺	Lithium Nitride cation	lin+
170	BeN^-	Beryllium mononitride anion	ben-
171	BN^-	boron nitride anion	bn-
172	AlN^-	aluminum mononitride anion	aln-
173	AlN⁺	aluminum mononitride cation	aln+
174	BN⁺	boron nitride cation	bn+
175	AlN	Aluminum nitride	aln
176	CN⁺	Cyano cation	cn+
177	CP	Carbon monophosphide	cp
178	CP^-	carbon monophosphide anion	cp-
179	CP⁺	carbon monophosphide cation	cp+
180	SiN	Silicon nitride	sin
181	SiN^-	silicon mononitride anion	sin-
182	SiN⁺	silicon mononitride cation	sin+
183	SiP^-	Silicon monophosphide anion	sip-
184	SiP⁺	Silicon monophosphide cation	sip+
185	TiN	Titanium mononitride	tin
186	PN	Phosphorus mononitride	pn
187	PN^-	phosphorus nitride anion	pn-
188	PN⁺	phosphorus nitride cation	pn+
189	P₂^-	phosphorus diatomic anion	p2-
190	P₂⁺	phosphorus diatomic cation	p2+
191	SbN	Antimony nitride	sbn
192	As₂	Arsenic diatomic	as2
193	HNB	hydrogen nitrogen boron	hnb
194	HNC	hydrogen isocyanide	hnc
195	HCN^-	Hydrogen cyanide anion	hcn-
196	HCP	Phosphaethyne	hcp
197	HCP⁺	Phosphaethyne cation	hcp+
198	NNH	Dinitrogen monohydride	nnh
199	HPO	Hydrogen phosphorus oxide	hpo
200	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
201	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
202	H₂CN⁺	hydrocyanonium cation	h2cn+
203	HCNH⁺	N-protonated HCN	hcnh+
204	H₂NN	Isodiazene	h2nn
205	P₂H₄	Diphosphine	p2h4
206	CH₃PH₂	Methyl phosphine	ch3ph2
207	CH₃NH₃⁺	protonated methylamine	ch3nh3+
208	LiO^-	lithium oxide anion	lio-
209	LiO⁺	lithium oxide cation	lio+
210	NaO^-	sodium oxide anion	nao-
211	NaO⁺	sodium oxide cation	nao+
212	KO	Potassium monoxide	ko
213	KO⁺	Potassium monoxide cation	ko+
214	CuO	Copper Monoxide	cuo
215	LiSe	Lithium monoselenide	lise
216	BeO^-	Beryllium monoxide anion	beo-
217	BeS	beryllium sulfide	bes
218	MgO	magnesium oxide	mgo
219	MgO^-	magnesium oxide anion	mgo-
220	MgO⁺	magnesium oxide cation	mgo+
221	CaO	Calcium monoxide	cao
222	MgS	magnesium sulfide	mgs
223	MgS^-	magnesium sulfide anion	mgs-
224	MgS⁺	magnesium sulfide cation	mgs+
225	CaS	Calcium sulfide	cas
226	ZnO	zinc monoxide	zno
227	ZnS	Zinc sulfide	zns
228	BeS^-	Beryllium monosulfide anion	bes-
229	BeS⁺	Beryllium monosulfide cation	bes+
230	BO^-	boron monoxide anion	bo-
231	AlO	Aluminum monoxide	alo
232	AlO^-	Aluminum monoxide anion	alo-
233	AlO⁺	aluminum monoxide cation	alo+
234	BS	boron sulfide	bs
235	BS^-	boron monosulfide anion	bs-
236	BS⁺	boron monosulfide cation	bs+
237	AlS	Aluminum sulfide	als
238	AlS^-	aluminum monosulfide anion	als-
239	AlS⁺	aluminum monosulfide cation	als+
240	GaS	Gallium monosulfide	gas
241	BO⁺	boron monoxide cation	bo+
242	CS	carbon monosulfide	cs
243	CS^-	carbon monosulfide anion	cs-
244	CS⁺	carbon monosulfide cation	cs+
245	SiO	Silicon monoxide	sio
246	SiO^-	silicon monoxide anion	sio-
247	SiO⁺	silicon monoxide cation	sio+
248	SiS	silicon monosulfide	sis
249	SiS^-	silicon monosulfide anion	sis-
250	SiS⁺	silicon monosulfide cation	sis+
251	CSe	Carbon monoselenide	cse
252	CSe^-	Carbon monoselenide anion	cse-
253	CSe⁺	Carbon monoselenide cation	cse+
254	GeSe	Germanium monoselenide	gese
255	NS⁺	nitrogen sulfide cation	ns+
256	PO^-	phosphorus monoxide anion	po-
257	PO⁺	phosphorus monoxide cation	po+
258	PS^-	phosphorus monosulfide anion	ps-
259	PS⁺	phosphorus monosulfide cation	ps+
260	AsO	Arsenic monoxide	aso
261	O₂^--	dioxygen dianion	o2--
262	SO^-	sulfur monoxide anion	so-
263	S₂^-	sulfur diatomic anion	s2-
264	S₂⁺	sulfur diatomic cation	s2+
265	SeO^-	selenium monoxide anion	seo-
266	SeO⁺	selenium monoxide cation	seo+
267	SeS	Selenium monosulfide	ses
268	SeS^-	selenium monosulfide anion	ses-
269	SeS⁺	selenium monosulfide cation	ses+
270	TeO	Tellurium monoxide	teo
271	Se₂	Selenium diatomic	se2
272	Se₂^-	selenium diatomic anion	se2-
273	Se₂⁺	selenium diatomic cation	se2+
274	Te₂	Tellurium diatomic	te2
275	NaOH	sodium hydroxide	naoh
276	KOH	Potassium hydroxide	koh
277	MgOH	magnesium hydroxide	mgoh
278	CaOH	Calcium monohydroxide	caoh
279	HBS	hydrogen boron sulfide	hbs
280	HCO	Formyl radical	hco
281	HCO⁺	Formyl cation	hco+
282	HCS	Thioformyl radical	hcs
283	HCS^-	Thioformyl anion	hcs-
284	HCS⁺	Thioformyl cation	hcs+
285	HNO	Nitrosyl hydride	hno
286	HNO^-	Nitrosyl hydride anion	hno-
287	HNS	Sulfur imide	hns
288	HNS^-	Sulfur imide anion	hns-
289	HO₂^-	Hydroperoxy anion	ho2-
290	H₂CSe	Selenoformaldehyde	h2cse
291	H₂Se₂	hydrogen diselenide	h2se2
292	CH₃O	Methoxy radical	ch3o
293	CH₃S	thiomethoxy	ch3s
294	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
295	CH₃SeH	Methane selenol	ch3seh
296	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
297	H₂ONH₃	Water Ammonia Dimer	h2onh3
298	LiCl^-	lithium chloride anion	licl-
299	LiCl⁺	lithium chloride cation	licl+
300	NaF^-	sodium fluoride anion	naf-
301	KF	Potassium Fluoride	kf
302	NaCl^-	sodium chloride anion	nacl-
303	NaCl⁺	sodium chloride cation	nacl+
304	KCl	Potassium Chloride	kcl
305	CuF	Copper monofluoride	cuf
306	LiBr^-	lithium bromide anion	libr-
307	LiBr⁺	lithium bromide cation	libr+
308	CuCl	Copper monochloride	cucl
309	NaBr	Sodium Bromide	nabr
310	NaBr^-	sodium bromide anion	nabr-
311	NaBr⁺	sodium bromide cation	nabr+
312	KBr	Potassium Bromide	kbr
313	LiI	Lithium Iodide	lii
314	NaI	Sodium Iodide	nai
315	KI	Potassium Iodide	ki
316	LiF^-	lithium fluoride anion	lif-
317	BeF	Beryllium monofluoride	bef
318	BeF⁺	Beryllium monofluoride cation	bef+
319	BeCl	beryllium monochloride	becl
320	MgF	Magnesium monofluoride	mgf
321	MgF^-	magnesium fluoride anion	mgf-
322	CaF	Calcium monofluoride	caf
323	MgCl	magnesium monochloride	mgcl
324	MgCl^-	magnesium monochloride anion	mgcl-
325	MgCl⁺	magnesium monochloride cation	mgcl+
326	CaCl	calcium monochloride	cacl
327	ZnF^-	Zinc monofluoride anion	znf-
328	ZnF⁺	Zinc monofluoride cation	znf+
329	ZnCl	Zinc monochloride	zncl
330	CaBr	Calcium monobromide	cabr
331	BeCl^-	beryllium monochloride anion	becl-
332	BeCl⁺	beryllium monochloride cation	becl+
333	BF^-	Boron monofluoride anion	bf-
334	BF⁺	Boron monofluoride cation	bf+
335	AlF	Aluminum monofluoride	alf
336	AlF^-	Aluminum monofluoride anion	alf-
337	AlF⁺	Aluminum monofluoride cation	alf+
338	BCl	boron monochloride	bcl
339	BCl^-	boron monochloride anion	bcl-
340	BCl⁺	boron monochloride cation	bcl+
341	AlCl^-	aluminum monochloride anion	alcl-
342	AlCl⁺	aluminum monochloride cation	alcl+
343	AlI	Aluminum monoiodide	ali
344	GaBr	Gallium monobromide	gabr
345	CF^-	carbon monofluoride anion	cf-
346	CF⁺	carbon monofluoride cation	cf+
347	CCl	carbon monochloride	ccl
348	CCl^-	carbon monochloride anion	ccl-
349	CCl⁺	carbon monochloride cation	ccl+
350	SiCl	Clorosilylidyne	sicl
351	SiCl^-	silicon monochloride anion	sicl-
352	SiCl⁺	silicon monochloride cation	sicl+
353	GeF	Germanium monofluoride	gef
354	GeCl	Germanium monochloride	gecl
355	NF	nitrogen fluoride	nf
356	NF^-	nitrogen monofluorine anion	nf-
357	NF⁺	nitrogen monofluoirde cation	nf+
358	NCl^-	nitrogen monochloride anion	ncl-
359	NCl⁺	nitrogen monochloride cation	ncl+
360	PF	phosphorus monofluoride	pf
361	PF^-	phosphorus monofluoride anion	pf-
362	PF⁺	phosphorus monofluoride cation	pf+
363	PCl	phosphorus chloride	pcl
364	PCl^-	phosphorus monochloride anion	pcl-
365	PCl⁺	phosphorus monochloride cation	pcl+
366	SbF	Antimony monofluoride	sbf
367	SbCl	Antimony monochloride	sbcl
368	FO^-	flourine oxide anion	fo-
369	FO⁺	fluorine monoxide cation	fo+
370	ClO	Monochlorine monoxide	clo
371	ClO^-	chlorine monoxide anion	clo-
372	ClO⁺	chlorine monoxide cation	clo+
373	SF^-	sulfur monofluoride anion	sf-
374	SF⁺	sulfur monofluoride cation	sf+
375	SCl^-	sulfur monochloride anion	scl-
376	SCl⁺	sulfur monochloride cation	scl+
377	BrO⁺	Bromine monoxide cation	bro+
378	SBr	Sulfur monobromide radical	sbr
379	SBr⁺	Sulfur monobromide cation	sbr+
380	IO	Iodine monoxide	io
381	SeBr	Selenium monobromide	sebr
382	ClF^-	clorine monofluoride anion	clf-
383	BrF^-	bromine fluoride anion	brf-
384	BrF⁺	bromine fluoride cation	brf+
385	BrCl^-	bromine chloride anion	brcl-
386	BrCl⁺	bromine chloride cation	brcl+
387	IF	Iodine monofluoride	if
388	ICl	Iodine monochloride	icl
389	IBr	Iodine monobromide	ibr
390	I₂	Iodine diatomic	i2
391	I₂⁺	Iodine diatomic cation	i2+
392	HSiF	fluorosilylene	hsif
393	HSiCl	Chlorosilylene	hsicl
394	HSiBr	monobromosilylene	hsibr
395	CHBr	bromomethylene	chbr
396	HOF	Hypofluorous acid	hfo
397	DOCl	Hypochlorous acid-d	docl
398	HOI	Hypoiodous acid	hoi
399	FHF	Hydrogen difluoride	fhf
400	FHF^-	Hydrogen difluoride anion	fhf-
401	NH₂F	monofluoroamine	nh2f
402	H₂F₂	Hydrogen fluoride dimer	h2f2
403	CH₃Cl⁺	Methyl chloride cation	ch3cl+
404	SiH₃F	monofluorosilane	sih3f
405	GeH₃F	monofluorogermane	geh3f
406	GeH₃Cl	monochlorogermane	geh3cl
407	CH₃I	methyl iodide	ch3i
408	SiH₃I	Silyl Iodide	sih3i
409	Ne₂	Neon diatomic	ne2
410	C₃⁺	carbon trimer cation	c3+
411	SiC₂	Silicon dicarbide	sic2
412	C₃H₃	Propargyl radical	propargyl
413	C₃H₃^-	Propargyl anion	c3h3-
414	C₃H₃⁺	cyclopropenyl cation	cpr+
415	C₃H₃⁺	Propargyl cation	c3h3+
416	CH₂CCH₂	allene	allene
417	C₃H₅⁺	Allyl cation	allyl+
418	Zn(CH₃)₂	dimethyl zinc	dmz
419	SiH₂(CH₃)₂	dimethylsilane	dms
420	KCN	Potassium cyanide	kcn
421	CuCN	Copper cyanide	cucn
422	AlCN	Aluminum monocyanide	alcn
423	AlNC	Aluminum isocyanide	alnc
424	CNN	Diazocarbene	cnn
425	N₃^-	azide anion	n3-
426	HCNN	diazomethyl radical	hcnn
427	HN₃	hydrogen azide	hn3
428	CH₂N₂	diazirine	ch2n2
429	CH₂NN	diazomethane	ch2nn
430	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
431	CH₃CN⁺	Acetonitrile cation	ch3cn+
432	CH₃NC	methyl isocyanide	ch3nc
433	NHCHNH₂	aminomethanimine	cn2h4
434	C₂H₅N	Aziridine	c2h5n
435	CH₂CHNH₂	aminoethene	aminoethene
436	CH₂NCH₃	N-methylmethanimine	nmm
437	NH₂BHNH₂	diaminoborane	nh2bhnh2
438	CH₃NHCH₃	Dimethylamine	ch3nhch3
439	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
440	Li₂O⁺	dilithium oxide cation	li2o+
441	LiO₂	Lithium dioxide	lio2
442	CNO^-	fulminate	cno-
443	NCO^-	cyanate	nco-
444	SCN	thiocyanato radical	scn
445	SCN^-	thiocyanide anion	scn-
446	BO₂	Boron dioxide	bo2
447	BO₂^-	Boron dioxide anion	bo2-
448	BO₂⁺	Boron dioxide cation	bo2+
449	N₂O⁺	Nitrous oxide cation	n2o+
450	CO₂^-	Carbon dioxide anion	co2-
451	OCS⁺	Carbonyl sulfide cation	cos+
452	SiO₂	silicon dioxide	sio2
453	CS₂⁺	Carbon disulfide cation	cs2+
454	TiO₂	Titanium dioxide	tio2
455	GeO₂	Germanium dioxide	geo2
456	SCTe	Carbon sulfide Telluride	scte
457	NO₂^-	Nitrogen dioxide anion	no2-
458	PO₂	Phosphorus dioxide	po2
459	PO₂^-	Phosphorus dioxide anion	po2-
460	PO₂⁺	Phosphorus dioxide cation	po2+
461	O₃^-	Ozone anion	o3-
462	O₃⁺	Ozone cation	o3+
463	SO₂^-	Sulfur dioxide anion	so2-
464	SO₂⁺	Sulfur dioxide cation	so2+
465	SSO	Disulfur monoxide	sso
466	S₃^-	Sulfur trimer anion	s3-
467	TeO₂	Tellurium Dioxide	teo2
468	CS₂H⁺	Carbon disulfide, protonated	cs2h+
469	HNCO	Isocyanic acid	hnco
470	HOCN	cyanic acid	hocn
471	HCO₂^-	formate anion	hco2-
472	HNNO	nitrosoazane	hnno
473	HOCO⁺	Hydrocarboxyl cation	hoco+
474	HNO₂	Nitrous acid	hno2
475	HNO₂⁺	nitrous acid cation	hno2+
476	CH₂CO⁺	Ketene cation	ch2co+
477	HCCOH	ethynol	hccoh
478	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
479	CH₂O₂	Dioxirane	diox
480	CH₂CHO	Vinyloxy radical	ch2cho
481	CH₃CO	Acetyl radical	ch3co
482	CH₃CO^-	Acetyl anion	ch3co-
483	CH₃CO⁺	acetyl cation	ch3co+
484	CH₂OOH	CH2OOH radical	ch2ooh
485	CH₃OO	methylperoxy radical	ch3oo
486	CH₃OO^-	methylperoxy anion	ch3oo-
487	CH₃OO⁺	methylperoxy cation	ch3oo+
488	CH₂CHOH	ethenol	ch2choh
489	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
490	CH₃OOH	Methyl peroxide	ch3ooh
491	H₂OH₂CO	water formaldehyde dimer	h2oh2co
492	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
493	CH₃CH₂O	Ethoxy radical	ethoxy
494	CH₃OCH₂	methoxymethyl radical	ch3och2
495	CH₃CH₂OH	Ethanol	etoh
496	CH₃OCH₃	Dimethyl ether	meome
497	CH₃SCH₃	Dimethyl sulfide	mesme
498	CH₃OHH₂O	methanol water dimer	ch3ohh2o
499	H₂OCH₃OH	water methanol dimer	h2och3oh
500	ZnF₂	Zinc difluoride	znf2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH

Arsenic monohydride

ash

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

100

Manganese atom

101

Iodine atom

iodine

102

I^-

Iodine atom anion

iodine-

103

I⁺

Iodine atom cation

iodine+

104

Hydrofluoric acid-d

105

HF^-

hydrogen fluoride anion

hf-

106

HF⁺

hydrogen fluoride cation

hf+

107

DCl

Hydrochloric acid-d

dcl

108

HCl^-

hydrogen chloride anion

hcl-

109

Hydrogen iodide

110

HI⁺

Hydrogen iodide cation

hi+

111

H₂F⁺

dihydrogen fluoride cation

h2f+

112

H₂I⁺

Iodonium

h2i+

113

Ne^-

Neon atom anion

ne-

114

Ar^-

Argon atom anion

ar-

115

Ar⁺

Argon atom cation

ar+

116

Iron atom

117

Xenon atom

118

NeH⁺

neon hydrogen cation

neh+

119

XeH⁺

Xenon, protonated

xeh+

120

Cobalt atom

cobalt

121

Nickel atom

122

Li₂^-

lithium diatomic anion

li2-

123

NaLi

lithium sodium

lina

124

NaLi^-

lithium sodium anion

lina-

125

NaLi⁺

lithium sodium cation

lina+

126

LiK

Lithium Potassium

lik

127

NaK

Sodium Potassium

nak

128

NaK⁺

Sodium Potassium diatomic cation

nak+

129

K₂

Potassium diatomic

130

Cu₂

Copper diatomic

cu2

131

LiBe

Lithium Beryllium

libe

132

LiMg

Lithium magnesium

limg

133

NaBe

Sodium Beryllium

nabe

134

NaMg

Sodium Magnesium

namg

135

Be₂^-

Beryllium diatomic anion

be2-

136

Be₂⁺

Beryllium diatomic cation

be2+

137

Mg₂^-

magnesium diatomic anion

mg2-

138

Mg₂⁺

magnesium diatomic cation

mg2+

139

Ca₂

Calcium diatomic

ca2

140

B₂^-

Boron diatomic anion

b2-

141

Al₂

Aluminum diatomic

al2

142

Al₂^-

aluminum diatomic anion

al2-

143

Al₂⁺

aluminum diatomic cation

al2+

144

CaC

Calcium monocarbide

cac

145

BC^-

boron monocarbide anion

bc-

146

BC⁺

boron monocarbide cation

bc+

147

C₂^-

carbon diatomic anion

c2-

148

SiC^-

silicon monocarbide anion

sic-

149

SiC⁺

silicon monocarbide cation

sic+

150

Si₂

Silicon diatomic

si2

151

Si₂^-

silcon diatomic anion

si2-

152

Si₂⁺

silcon diatomic cation

si2+

153

GeC

Germanium monocarbide

gec

154

Ge₂

Germanium diatomic

ge2

155

C₂H⁺

Ethynyl cation

c2h+

156

ZnCH₂

Zinc methylene

znch2

157

CCH₂

vinylidene

158

Si₂H₂

disilyne

si2h2

159

CuCH₃

monomethyl copper

cuch3

160

ZnCH₃

Zinc monomethyl

znch3

161

CH₃CH

methylmethylene

ch3ch

162

CH₂SiH₂

silaethylene

ch2sih2

163

C₂H₅⁺

Ethyl cation

c2h5+

164

C₂H₆⁺

ethane cation

c2h6+

165

CH₃SiH₃

methyl silane

ch3sih3

166

GeH₃CH₃

methyl germane

geh3ch3

167

C₂H₇⁺

Ethane, protonated

c2h7+

168

LiN

Lithium Nitride

lin

169

LiN⁺

Lithium Nitride cation

lin+

170

BeN^-

Beryllium mononitride anion

ben-

171

BN^-

boron nitride anion

bn-

172

AlN^-

aluminum mononitride anion

aln-

173

AlN⁺

aluminum mononitride cation

aln+

174

BN⁺

boron nitride cation

bn+

175

AlN

Aluminum nitride

aln

176

CN⁺

Cyano cation

cn+

177

Carbon monophosphide

178

CP^-

carbon monophosphide anion

cp-

179

CP⁺

carbon monophosphide cation

cp+

180

SiN

Silicon nitride

sin

181

SiN^-

silicon mononitride anion

sin-

182

SiN⁺

silicon mononitride cation

sin+

183

SiP^-

Silicon monophosphide anion

sip-

184

SiP⁺

Silicon monophosphide cation

sip+

185

TiN

Titanium mononitride

tin

186

Phosphorus mononitride

187

PN^-

phosphorus nitride anion

pn-

188

PN⁺

phosphorus nitride cation

pn+

189

P₂^-

phosphorus diatomic anion

p2-

190

P₂⁺

phosphorus diatomic cation

p2+

191

SbN

Antimony nitride

sbn

192

As₂

Arsenic diatomic

as2

193

HNB

hydrogen nitrogen boron

hnb

194

HNC

hydrogen isocyanide

hnc

195

HCN^-

Hydrogen cyanide anion

hcn-

196

HCP

Phosphaethyne

hcp

197

HCP⁺

Phosphaethyne cation

hcp+

198

NNH

Dinitrogen monohydride

nnh

199

HPO

Hydrogen phosphorus oxide

hpo

200

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

201

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

202

H₂CN⁺

hydrocyanonium cation

h2cn+

203

HCNH⁺

N-protonated HCN

hcnh+

204

H₂NN

Isodiazene

h2nn

205

P₂H₄

Diphosphine

p2h4

206

CH₃PH₂

Methyl phosphine

ch3ph2

207

CH₃NH₃⁺

protonated methylamine

ch3nh3+

208

LiO^-

lithium oxide anion

lio-

209

LiO⁺

lithium oxide cation

lio+

210

NaO^-

sodium oxide anion

nao-

211

NaO⁺

sodium oxide cation

nao+

212

Potassium monoxide

213

KO⁺

Potassium monoxide cation

ko+

214

CuO

Copper Monoxide

cuo

215

LiSe

Lithium monoselenide

lise

216

BeO^-

Beryllium monoxide anion

beo-

217

BeS

beryllium sulfide

bes

218

MgO

magnesium oxide

mgo

219

MgO^-

magnesium oxide anion

mgo-

220

MgO⁺

magnesium oxide cation

mgo+

221

CaO

Calcium monoxide

cao

222

MgS

magnesium sulfide

mgs

223

MgS^-

magnesium sulfide anion

mgs-

224

MgS⁺

magnesium sulfide cation

mgs+

225

CaS

Calcium sulfide

cas

226

ZnO

zinc monoxide

zno

227

ZnS

Zinc sulfide

zns

228

BeS^-

Beryllium monosulfide anion

bes-

229

BeS⁺

Beryllium monosulfide cation

bes+

230

BO^-

boron monoxide anion

bo-

231

AlO

Aluminum monoxide

alo

232

AlO^-

Aluminum monoxide anion

alo-

233

AlO⁺

aluminum monoxide cation

alo+

234

boron sulfide

235

BS^-

boron monosulfide anion

bs-

236

BS⁺

boron monosulfide cation

bs+

237

AlS

Aluminum sulfide

als

238

AlS^-

aluminum monosulfide anion

als-

239

AlS⁺

aluminum monosulfide cation

als+

240

GaS

Gallium monosulfide

gas

241

BO⁺

boron monoxide cation

bo+

242

carbon monosulfide

243

CS^-

carbon monosulfide anion

cs-

244

CS⁺

carbon monosulfide cation

cs+

245

SiO

Silicon monoxide

sio

246

SiO^-

silicon monoxide anion

sio-

247

SiO⁺

silicon monoxide cation

sio+

248

SiS

silicon monosulfide

sis

249

SiS^-

silicon monosulfide anion

sis-

250

SiS⁺

silicon monosulfide cation

sis+

251

CSe

Carbon monoselenide

cse

252

CSe^-

Carbon monoselenide anion

cse-

253

CSe⁺

Carbon monoselenide cation

cse+

254

GeSe

Germanium monoselenide

gese

255

NS⁺

nitrogen sulfide cation

ns+

256

PO^-

phosphorus monoxide anion

po-

257

PO⁺

phosphorus monoxide cation

po+

258

PS^-

phosphorus monosulfide anion

ps-

259

PS⁺

phosphorus monosulfide cation

ps+

260

AsO

Arsenic monoxide

aso

261

O₂^--

dioxygen dianion

o2--

262

SO^-

sulfur monoxide anion

so-

263

S₂^-

sulfur diatomic anion

s2-

264

S₂⁺

sulfur diatomic cation

s2+

265

SeO^-

selenium monoxide anion

seo-

266

SeO⁺

selenium monoxide cation

seo+

267

SeS

Selenium monosulfide

ses

268

SeS^-

selenium monosulfide anion

ses-

269

SeS⁺

selenium monosulfide cation

ses+

270

TeO

Tellurium monoxide

teo

271

Se₂

Selenium diatomic

se2

272

Se₂^-

selenium diatomic anion

se2-

273

Se₂⁺

selenium diatomic cation

se2+

274

Te₂

Tellurium diatomic

te2

275

NaOH

sodium hydroxide

naoh

276

KOH

Potassium hydroxide

koh

277

MgOH

magnesium hydroxide

mgoh

278

CaOH

Calcium monohydroxide

caoh

279

HBS

hydrogen boron sulfide

hbs

280

HCO

Formyl radical

hco

281

HCO⁺

Formyl cation

hco+

282

HCS

Thioformyl radical

hcs

283

HCS^-

Thioformyl anion

hcs-

284

HCS⁺

Thioformyl cation

hcs+

285

HNO

Nitrosyl hydride

hno

286

HNO^-

Nitrosyl hydride anion

hno-

287

HNS

Sulfur imide

hns

288

HNS^-

Sulfur imide anion

hns-

289

HO₂^-

Hydroperoxy anion

ho2-

290

H₂CSe

Selenoformaldehyde

h2cse

291

H₂Se₂

hydrogen diselenide

h2se2

292

CH₃O

Methoxy radical

ch3o

293

CH₃S

thiomethoxy

ch3s

294

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

295

CH₃SeH

Methane selenol

ch3seh

296

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

297

H₂ONH₃

Water Ammonia Dimer

h2onh3

298

LiCl^-

lithium chloride anion

licl-

299

LiCl⁺

lithium chloride cation

licl+

300

NaF^-

sodium fluoride anion

naf-

301

Potassium Fluoride

302

NaCl^-

sodium chloride anion

nacl-

303

NaCl⁺

sodium chloride cation

nacl+

304

KCl

Potassium Chloride

kcl

305

CuF

Copper monofluoride

cuf

306

LiBr^-

lithium bromide anion

libr-

307

LiBr⁺

lithium bromide cation

libr+

308

CuCl

Copper monochloride

cucl

309

NaBr

Sodium Bromide

nabr

310

NaBr^-

sodium bromide anion

nabr-

311

NaBr⁺

sodium bromide cation

nabr+

312

KBr

Potassium Bromide

kbr

313

LiI

Lithium Iodide

lii

314

NaI

Sodium Iodide

nai

315

Potassium Iodide

316

LiF^-

lithium fluoride anion

lif-

317

BeF

Beryllium monofluoride

bef

318

BeF⁺

Beryllium monofluoride cation

bef+

319

BeCl

beryllium monochloride

becl

320

MgF

Magnesium monofluoride

mgf

321

MgF^-

magnesium fluoride anion

mgf-

322

CaF

Calcium monofluoride

caf

323

MgCl

magnesium monochloride

mgcl

324

MgCl^-

magnesium monochloride anion

mgcl-

325

MgCl⁺

magnesium monochloride cation

mgcl+

326

CaCl

calcium monochloride

cacl

327

ZnF^-

Zinc monofluoride anion

znf-

328

ZnF⁺

Zinc monofluoride cation

znf+

329

ZnCl

Zinc monochloride

zncl

330

CaBr

Calcium monobromide

cabr

331

BeCl^-

beryllium monochloride anion

becl-

332

BeCl⁺

beryllium monochloride cation

becl+

333

BF^-

Boron monofluoride anion

bf-

334

BF⁺

Boron monofluoride cation

bf+

335

AlF

Aluminum monofluoride

alf

336

AlF^-

Aluminum monofluoride anion

alf-

337

AlF⁺

Aluminum monofluoride cation

alf+

338

BCl

boron monochloride

bcl

339

BCl^-

boron monochloride anion

bcl-

340

BCl⁺

boron monochloride cation

bcl+

341

AlCl^-

aluminum monochloride anion

alcl-

342

AlCl⁺

aluminum monochloride cation

alcl+

343

AlI

Aluminum monoiodide

ali

344

GaBr

Gallium monobromide

gabr

345

CF^-

carbon monofluoride anion

cf-

346

CF⁺

carbon monofluoride cation

cf+

347

CCl

carbon monochloride

ccl

348

CCl^-

carbon monochloride anion

ccl-

349

CCl⁺

carbon monochloride cation

ccl+

350

SiCl

Clorosilylidyne

sicl

351

SiCl^-

silicon monochloride anion

sicl-

352

SiCl⁺

silicon monochloride cation

sicl+

353

GeF

Germanium monofluoride

gef

354

GeCl

Germanium monochloride

gecl

355

nitrogen fluoride

356

NF^-

nitrogen monofluorine anion

nf-

357

NF⁺

nitrogen monofluoirde cation

nf+

358

NCl^-

nitrogen monochloride anion

ncl-

359

NCl⁺

nitrogen monochloride cation

ncl+

360

phosphorus monofluoride

361

PF^-

phosphorus monofluoride anion

pf-

362

PF⁺

phosphorus monofluoride cation

pf+

363

PCl

phosphorus chloride

pcl

364

PCl^-

phosphorus monochloride anion

pcl-

365

PCl⁺

phosphorus monochloride cation

pcl+

366

SbF

Antimony monofluoride

sbf

367

SbCl

Antimony monochloride

sbcl

368

FO^-

flourine oxide anion

fo-

369

FO⁺

fluorine monoxide cation

fo+

370

ClO

Monochlorine monoxide

clo

371

ClO^-

chlorine monoxide anion

clo-

372

ClO⁺

chlorine monoxide cation

clo+

373

SF^-

sulfur monofluoride anion

sf-

374

SF⁺

sulfur monofluoride cation

sf+

375

SCl^-

sulfur monochloride anion

scl-

376

SCl⁺

sulfur monochloride cation

scl+

377

BrO⁺

Bromine monoxide cation

bro+

378

SBr

Sulfur monobromide radical

sbr

379

SBr⁺

Sulfur monobromide cation

sbr+

380

Iodine monoxide

381

SeBr

Selenium monobromide

sebr

382

ClF^-

clorine monofluoride anion

clf-

383

BrF^-

bromine fluoride anion

brf-

384

BrF⁺

bromine fluoride cation

brf+

385

BrCl^-

bromine chloride anion

brcl-

386

BrCl⁺

bromine chloride cation

brcl+

387

Iodine monofluoride

388

ICl

Iodine monochloride

icl

389

IBr

Iodine monobromide

ibr

390

I₂

Iodine diatomic

391

I₂⁺

Iodine diatomic cation

i2+

392

HSiF

fluorosilylene

hsif

393

HSiCl

Chlorosilylene

hsicl

394

HSiBr

monobromosilylene

hsibr

395

CHBr

bromomethylene

chbr

396

HOF

Hypofluorous acid

hfo

397

DOCl

Hypochlorous acid-d

docl

398

HOI

Hypoiodous acid

hoi

399

FHF

Hydrogen difluoride

fhf

400

FHF^-

Hydrogen difluoride anion

fhf-

401

NH₂F

monofluoroamine

nh2f

402

H₂F₂

Hydrogen fluoride dimer

h2f2

403

CH₃Cl⁺

Methyl chloride cation

ch3cl+

404

SiH₃F

monofluorosilane

sih3f

405

GeH₃F

monofluorogermane

geh3f

406

GeH₃Cl

monochlorogermane

geh3cl

407

CH₃I

methyl iodide

ch3i

408

SiH₃I

Silyl Iodide

sih3i

409

Ne₂

Neon diatomic

ne2

410

C₃⁺

carbon trimer cation

c3+

411

SiC₂

Silicon dicarbide

sic2

412

C₃H₃

Propargyl radical

propargyl

413

C₃H₃^-

Propargyl anion

c3h3-

414

C₃H₃⁺

cyclopropenyl cation

cpr+

415

C₃H₃⁺

Propargyl cation

c3h3+

416

CH₂CCH₂

allene

417

C₃H₅⁺

Allyl cation

allyl+

418

Zn(CH₃)₂

dimethyl zinc

dmz

419

SiH₂(CH₃)₂

dimethylsilane

dms

420

KCN

Potassium cyanide

kcn

421

CuCN

Copper cyanide

cucn

422

AlCN

Aluminum monocyanide

alcn

423

AlNC

Aluminum isocyanide

alnc

424

CNN

Diazocarbene

cnn

425

N₃^-

azide anion

n3-

426

HCNN

diazomethyl radical

hcnn

427

HN₃

hydrogen azide

hn3

428

CH₂N₂

diazirine

ch2n2

429

CH₂NN

diazomethane

ch2nn

430

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

431

CH₃CN⁺

Acetonitrile cation

ch3cn+

432

CH₃NC

methyl isocyanide

ch3nc

433

NHCHNH₂

aminomethanimine

cn2h4

434

C₂H₅N

Aziridine

c2h5n

435

CH₂CHNH₂

aminoethene

436

CH₂NCH₃

N-methylmethanimine

nmm

437

NH₂BHNH₂

diaminoborane

nh2bhnh2

438

CH₃NHCH₃

Dimethylamine

ch3nhch3

439

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

440

Li₂O⁺

dilithium oxide cation

li2o+

441

LiO₂

Lithium dioxide

lio2

442

CNO^-

fulminate

cno-

443

NCO^-

cyanate

nco-

444

SCN

thiocyanato radical

scn

445

SCN^-

thiocyanide anion

scn-

446

BO₂

Boron dioxide

bo2

447

BO₂^-

Boron dioxide anion

bo2-

448

BO₂⁺

Boron dioxide cation

bo2+

449

N₂O⁺

Nitrous oxide cation

n2o+

450

CO₂^-

Carbon dioxide anion

co2-

451

OCS⁺

Carbonyl sulfide cation

cos+

452

SiO₂

silicon dioxide

sio2

453

CS₂⁺

Carbon disulfide cation

cs2+

454

TiO₂

Titanium dioxide

tio2

455

GeO₂

Germanium dioxide

geo2

456

SCTe

Carbon sulfide Telluride

scte

457

NO₂^-

Nitrogen dioxide anion

no2-

458

PO₂

Phosphorus dioxide

po2

459

PO₂^-

Phosphorus dioxide anion

po2-

460

PO₂⁺

Phosphorus dioxide cation

po2+

461

O₃^-

Ozone anion

o3-

462

O₃⁺

Ozone cation

o3+

463

SO₂^-

Sulfur dioxide anion

so2-

464

SO₂⁺

Sulfur dioxide cation

so2+

465

SSO

Disulfur monoxide

sso

466

S₃^-

Sulfur trimer anion

s3-

467

TeO₂

Tellurium Dioxide

teo2

468

CS₂H⁺

Carbon disulfide, protonated

cs2h+

469

HNCO

Isocyanic acid

hnco

470

HOCN

cyanic acid

hocn

471

HCO₂^-

formate anion

hco2-

472

HNNO

nitrosoazane

hnno

473

HOCO⁺

Hydrocarboxyl cation

hoco+

474

HNO₂

Nitrous acid

hno2

475

HNO₂⁺

nitrous acid cation

hno2+

476

CH₂CO⁺

Ketene cation

ch2co+

477

HCCOH

ethynol

hccoh

478

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

479

CH₂O₂

Dioxirane

diox

480

CH₂CHO

Vinyloxy radical

ch2cho

481

CH₃CO

Acetyl radical

ch3co

482

CH₃CO^-

Acetyl anion

ch3co-

483

CH₃CO⁺

acetyl cation

ch3co+

484

CH₂OOH

CH2OOH radical

ch2ooh

485

CH₃OO

methylperoxy radical

ch3oo

486

CH₃OO^-

methylperoxy anion

ch3oo-

487

CH₃OO⁺

methylperoxy cation

ch3oo+

488

CH₂CHOH

ethenol

ch2choh

489

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

490

CH₃OOH

Methyl peroxide

ch3ooh

491

H₂OH₂CO

water formaldehyde dimer

h2oh2co

492

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

493

CH₃CH₂O

Ethoxy radical

ethoxy

494

CH₃OCH₂

methoxymethyl radical

ch3och2

495

CH₃CH₂OH

Ethanol

etoh

496

CH₃OCH₃

Dimethyl ether

meome

497

CH₃SCH₃

Dimethyl sulfide

mesme

498

CH₃OHH₂O

methanol water dimer

ch3ohh2o

499

H₂OCH₃OH

water methanol dimer

h2och3oh

500

ZnF₂

Zinc difluoride

znf2

501

FCN

Cyanogen fluoride

fcn

502

ClCN

chlorocyanogen

clcn

503

ICN

Cyanogen iodide

icn

504

FBO

Boron monofluoride monoxide

fbo

505

MgCl₂

Magnesium dichloride

mgcl2

506

CaCl₂

Calcium Chloride

cacl2

507

ZnCl₂

Zinc dichloride

zncl2

508

BeBr₂

Beryllium bromide

bebr2

509

CaBr₂

Calcium dibromide

cabr2

510

CaF₂

Calcium difluoride

caf2

511

FNO

Nitrosyl fluoride

fno

512

ClNO

Nitrosyl chloride

clno

513

BrNO

Nitrosyl bromide

brno

514

INO

Nitrosyl iodide

ino

515

CF₂^-

Difluoromethylene anion

cf2-

516

CF₂⁺

Difluoromethylene cation

cf2+

517

SiF₂

Silicon difluoride

sif2

518

CCl₂

dichloromethylene

ccl2

519

CCl₂^-

dichloromethylene anion

ccl2-

520

CCl₂⁺

dichloromethylene cation

ccl2+

521

SiCl₂

Dichlorosilylene

sicl2

522

GeCl₂

Germanium dichloride

gecl2

523

FOO

Dioxygen monofluoride radical

foo

524

FOO⁺

Fluorine dioxide cation

foo+

525

ClOO

chloroperoxy radical

cloo

526

ClOO⁺

chloroperoxy cation

cloo+

527

OClO

Chlorine dioxide

oclo

528

OClO⁺

Chlorine dioxide cation

oclo+

529

ClS₂

Sulfur chloride

cls2

530

OBrO

Bromine dioxide radical

obro

531

NF₂

Difluoroamino radical

nf2

532

NF₂⁺

Difluoroamino cation

nf2+

533

PF₂⁺

Phosphorus difluoride cation

pf2+

534

F₂O

Difluorine monoxide

f2o

535

SF₂⁺

sulfur difluoride cation

sf2+

536

Cl₂O

Dichlorine monoxide

cl2o

537

SeF₂

Selenium difluoride

sef2

538

BrOCl

Bromine hypochlorite

brocl

539

SeCl₂

Selenium Dichloride

secl2

540

SBr₂

Sulfur dibromide

sbr2

541

SeBr₂

Selenium dibromide

sebr2

542

BrOBr

Bromine oxide

brobr

543

Br₃^-

tribromide anion

br3-

544

I₃^-

triiodide

i3-

545

HCCF

Fluoroacetylene

hccf

546

HCCF⁺

fluoroacetylene cation

hccf+

547

HFCO

formyl fluoride

hfco

548

COHCl

Formyl chloride

cohcl

549

COHBr

Formyl bromide

cohbr

550

BHF₂

Difluoroborane

bhf2

551

BHCl₂

Borane, dichloro-

bhcl2

552

CHF₂

difluoromethyl radical

chf2

553

HOClO

Chlorous acid

hoclo

554

CH₂F₂

Methane, difluoro-

ch2f2

555

CH₂FCl

fluorochloromethane

ch2fcl

556

CH₂FI

fluoroiodomethane

ch2fi

557

CH₂ClI

chloroiodomethane

ch2cli

558

CH₂BrI

bromoiodomethane

ch2bri

559

CH₂I₂

Diiodomethane

ch2i2

560

CH₂CHF

Ethene, fluoro-

ch2chf

561

CH₂CHF⁺

fluoroethene cation

ch2chf+

562

C₂H₃Cl

Ethene, chloro-

ch2chcl

563

C₂H₃Br

vinyl bromide

c2h3br

564

C₂H₃I

Vinyl iodide

c2h3i

565

CH₃OCl

methyl hypochlorite

ch3ocl

566

C₂H₅F

fluoroethane

c2h5f

567

CH₃CH₂Cl

Ethyl chloride

c2h5cl

568

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

569

C₂H₅Br

Ethyl bromide

etbr

570

C₂H₅I

Ethyl iodide

c2h5i

571

XeF₂

Xenon difluoride

xef2

572

C₄⁺

Carbon tetramer cation

c4+

573

C₂H₃CCH

1-Buten-3-yne

c2h3cch

574

H₂CCCCH₂

Butatriene

h2cccch2

575

C₄H₆

Cyclobutene

c822355

576

C₄H₆

Methylenecyclopropane

c6142730

577

CH₂CCHCH₃

1,2-Butadiene

butad12

578

CH₃CCCH₃

2-Butyne

c503173

579

CHCCH₂CH₃

1-Butyne

c107006

580

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

581

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

582

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

583

B(CH₃)₃

trimethylborane

bme3

584

Al(CH₃)₃

trimethyl aluminum

tma

585

C(CH₃)₃

Tert-butyl radical

tbutyl

586

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

587

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

588

CH₃CH(CH₃)CH₃

Isobutane

isobutane

589

SiH(CH₃)₃

trimethylsilane

trimsi

590

C₂N₂⁺

Cyanogen cation

c2n2+

591

P₄

Phosphorus tetramer

592

HCCCN

Cyanoacetylene

hcccn

593

C₃H₃N

acrylonitrile

ch2chcn

594

C₂H₅CN

ethyl cyanide

c2h5cn

595

CH₅N₃

Guanidine

guanidine

596

CH₆N₃⁺

guanidinium

ch6n3+

597

C₃H₇N

Cyclopropylamine

cpram

598

C₃H₇N

Azetidine

azet

599

C₂H₈N₂

Ethylenediamine

ethdiam

600

CH₃NHNHCH₃

dimethyl hydrazine

dmh

601

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

602

N(CH₃)₃

Trimethylamine

trimeam

603

P(CH₃)₃

trimethylphosphine

tmp

604

As(CH₃)₃

trimethyl arsine

tmas

605

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

606

Li₂O₂

dilithium dioxide

li2o2

607

Na₂O₂

disodium dioxide

na2o2

608

K₂O₂

dipotassium dioxide

k2o2

609

B₂O₂

Diboron dioxide

b2o2

610

CO₃^--

carbonate

co3--

611

NO₃

Nitrogen trioxide

no3

612

SO₃^-

Sulfur trioxide anion

so3-

613

SO₃^--

Sulfate dianion

so3--

614

SO₃⁺

Sulfur trioxide cation

so3+

615

SeO₃

selenium trioxide

seo3

616

TeO₃

Tellurium trioxide

teo3

617

HCO₃^-

bicarbonate anion

hco3-

618

HNO₃

Nitric acid

hno3

619

HSO₃

Hydroxysulfonyl radical

hso3

620

C₂H₂CO

cyclopropenone

c2h2co

621

HCCCHO

2-propynal

hcccho

622

C₂H₂O₂

Ethanedial

c2h2o2

623

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

624

H₂CO₃

Carbonic acid

h2co3

625

H₂CS₃

thiocarbonic acid

h2cs3

626

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

627

H₂SO₃

Sulfurous acid

h2so3

628

C₂H₃NO

Nitrosoethylene

c2h3no

629

CH₃COO^-

acetate anion

ch3coo-

630

CH₃ONO

Methyl nitrite

ch3ono

631

H₃BO₃

Boric acid

h3bo3

632

H₃CO₃⁺

carbonic acid, protonated

h3co3+

633

C₃H₄O

2-Propyn-1-ol

c107197

634

C₃H₄O

allenol

c9000071

635

C₃H₄O

Cyclopropanone

cpone

636

C₃H₄O

Methylketene

c6004440

637

CH₂CHCHO

Acrolein

c3h4o

638

NH₂CONH₂⁺

Urea cation

urea+

639

NH₂CSNH₂

Thiourea

thiourea

640

C₂H₄O₂

1,3-dioxetane

c2h4o2

641

CH₃COOH

Acetic acid

ch3cooh

642

CH₃OCHO

methyl formate

ch3ocho

643

CHOCH₂OH

hydroxy acetaldehyde

haa

644

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

645

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

646

HCOOHH₂O

Formic acid water dimer

hcoohh2o

647

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

648

CH₃CONH₂

Acetamide

acetamide

649

C₂H₅OO

ethylperoxy radical

c2h5oo

650

C₃H₆O

Acetone enol

enol

651

C₃H₆O

Propylene oxide

prox

652

CH₃COCH₃

Acetone

acetone

653

C₃H₆S

Thietane

thietane

654

C₃H₆S

Thiirane, methyl-

methiirane

655

CH₃CSCH₃

Thioacetone

ch3csch3

656

C₂H₆O₂

1,2-Ethanediol

ethdiol

657

CH₃OOCH₃

dimethylperoxide

dmp

658

CH₃SOCH₃

Dimethyl sulfoxide

dmso

659

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

660

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

661

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

662

C₃H₇OH

1-Propanol

proh

663

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

664

CH₃OC₂H₅

Ethane, methoxy-

etome

665

C₃H₇SH

1-Propanethiol

prsh

666

CH₃CHSHCH₃

2-Propanethiol

isoprsh

667

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

668

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

669

Na₂F₂

Sodium Fluoride Dimer

na2f2

670

Na₂Cl₂

Disodium dichloride

na2cl2

671

C₂F₂

difluoroacetylene

c2f2

672

C₂Cl₂

dichloroacetylene

c2cl2

673

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

674

ClNO₂

Nitryl chloride

clno2

675

ClONO

chlorine nitrite

clono

676

BrONO

Bromine nitrite

brono

677

N₂F₂

(Z)-Difluorodiazene

n2f2_z

678

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

679

CF₂O

Carbonic difluoride

f2co

680

COFCl

Carbonic chloride fluoride

cofcl

681

CCl₂O

Phosgene

cl2co

682

COBr₂

Carbonic dibromide

cobr2

683

BF₃^-

Borane, trifluoro- anion

bf3-

684

BClF₂

Chlorodifluoroborane

bclf2

685

AlF₂Cl

Aluminum chloride difluoride

alclf2

686

ScF₃

Scandium trifluoride

ScF3

687

AlFCl₂

Aluminum dichloride fluoride

alcl2f

688

AlCl₃

Aluminum trichloride

alcl3

689

BBr₃

Boron tribromide

bbr3

690

AlBr₃

Aluminum Bromide

albr3

691

ClO₃

Chlorine trioxide

clo3

692

ClO₃^-

chlorate anion

clo3-

693

BrO₃^-

Bromate anion

bro3-

694

CF₃

Trifluoromethyl radical

cf3

695

CCl₃

Trichloromethyl radical

ccl3

696

CCl₃^-

Trichloromethyl anion

ccl3-

697

CCl₃⁺

Trichloromethyl cation

ccl3+

698

SiCl₃

trichlorosilyl radical

sicl3

699

SiCl₃⁺

trichlorosilyl cation

sicl3+

700

FOOF

Perfluoroperoxide

foof

701

ClOOCl

Dichlorine dioxide

cloocl

702

FSSF

Difluorodisulfane

fssf

703

S₂F₂

Thio-thionyl fluoride

s2f2

704

SOCl₂

thionyl chloride

socl2

705

SeOCl₂

selenium oxychloride

seocl2

706

NF₃

Nitrogen trifluoride

nf3

707

NF₃^-

Nitrogen trifluoride anion

nf3-

708

NF₃⁺

Nitrogen trifluoride cation

nf3+

709

PF₃

Phosphorus trifluoride

pf3

710

AsF₃

Arsenic trifluoride

asf3

711

PCl₃

Phosphorus trichloride

pcl3

712

SbF₃

Antimony Trifluoride

sbf3

713

SbCl₃

Antimony Trichloride

sbcl3

714

NBr₃

Nitrogen Tribromide

nbr3

715

PBr₃

Phosphorus tribromide

pbr3

716

AsBr₃

Arsenic tribromide

asbr3

717

NI₃

Nitrogen triiodide

ni3

718

PI₃

Phosphorus triiodide

pi3

719

ClSSCl

Disulfur dichloride

s2cl2

720

BrF₃

Bromine trifluoride

brf3

721

IF₃

iodone trifluoride

if3

722

CHF₃

Methane, trifluoro-

chf3

723

CHF₂Cl

difluorochloromethane

chf2cl

724

CHFCl₂

fluorodichloromethane

chfcl2

725

CHCl₃

Chloroform

chcl3

726

SiHCl₃

Trichlorosilane

sihcl3

727

CHBrCl₂

Methane, bromodichloro-

chbrcl2

728

CHF₂I

difluoroiodomethane

chf2i

729

CHFClI

fluorochloroiodomethane

chfcli

730

CHCl₂I

dichloroiodomethane

chcl2i

731

CHClBr₂

Methane, dibromochloro-

chclbr2

732

CHBr₃

bromoform

chbr3

733

CHI₃

Iodoform

chi3

734

C₂H₂F₂

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

c2h2f2e

735

C₂H₂F₂

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

c2h2f2z

736

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

737

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

738

CHClCHCl

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

chclchcle

739

CHClCHCl

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

chclchclz

740

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

741

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

742

CH₃COF

Acetyl fluoride

ch3cof

743

CH₂ClCHO

chloroacetaldehyde

ch2clcho

744

CH₃COCl

Acetyl Chloride

ch3cocl

745

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

746

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

747

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

748

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

749

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

750

CH₂CFCH₃

2-fluoropropene

2fpro

751

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

752

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

753

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

754

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

755

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

756

CH₃CH₂CH₂Br

n-propyl bromide

prbr

757

CH₃CHBrCH₃

i-propyl bromide

iprbr

758

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

759

C₅H₅

cyclopentadienyl radical

c5h5

760

C₅H₅^-

cylopentadienyl anion

c5h5-

761

C₅H₆

1,3-Cyclopentadiene

c542927

762

C₅H₆

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

c78808

763

C₅H₆

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

c2004695

764

C₅H₆

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

c1574409

765

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

766

C₅H₆

Cyclopropylacetylene

c6746947

767

C₅H₇

1,3-pentadienyl radical

pdyl

768

C₅H₇

cyclopentenyl radical

cpyl

769

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

770

C₅H₈

1,2-Pentadiene

c591957

771

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

772

C₅H₈

1,3-Pentadiene, (E)-

c2004708

773

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

774

C₅H₈

1,4-Pentadiene

c591935

775

C₅H₈

1-pentyne

a1pentyne

776

C₅H₈

2,3-Pentadiene

c591968

777

C₅H₈

Cyclobutane, methylene-

c1120565

778

C₅H₈

Cyclopentene

c142290

779

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

780

C₅H₁₀

1-Butene, 2-methyl-

c563462

781

C₅H₁₀

2-Butene, 2-methyl-

c513359

782

C₅H₁₀

2-Pentene, (E)-

c646048

783

C₅H₁₀

2-Pentene, (Z)-

c627203

784

C₅H₁₀

Cyclopentane

c287923

785

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

786

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

787

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

788

C₅H₁₂

Butane, 2-methyl-

buta2

789

C₅H₁₂

Pentane

pentane

790

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

791

Si(CH₃)₄

tetramethylsilane

tms

792

N₂O₃

Dinitrogen trioxide

n2o3

793

C₃H₂N₂

Malononitrile

c3h2n2

794

CH₂N₄

1H-Tetrazole

1htz

795

C₂H₃N₃

1H-1,2,4-Triazole

c288880

796

C₃H₄N₂

1H-Pyrazole

1hpyraz

797

C₃H₄N₂

4H-Imidazole

imid4h

798

C₄H₅N

(E)-2-Butenenitrile

c627269

799

C₄H₅N

(Z)-2-Butenenitrile

c1190767

800

C₄H₅N

2H-pyrrole

pyrrole2

801

C₄H₅N

3H-pyrrole

pyrrole3

802

C₄H₅N

Cyclopropanecarbonitrile

c5500210

803

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

804

C₃H₆N₂

3-Aminopropionitrile

c151188

805

CH₃CH₂CH₂CN

Butanenitrile

c109740

806

C₅H₈

Bicyclo[2.1.0]pentane

c185944

807

C₅H₈

Spiropentane

c157404

808

C₄H₉N

Cyclobutylamine

cbam

809

C₄H₉N

Pyrrolidine

pyrrolidine

810

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

811

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

812

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

813

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

814

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

815

NH(C₂H₅)₂

diethylamine

dea

816

C₃O₂⁺

Carbon suboxide cation

c3o2+

817

B₂O₃

diboron trioxide

b2o3

818

CaCO₃

Calcium Carbonate

caco3

819

PO₄^---

phosphate

po4---

820

SO₄^--

sulfate

so4--

821

HSO₄^-

bisulfate anion

hso4-

822

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

823

CHOCOOH

oxo acetic acid

oaa

824

H₂SO₄

Sulfuric acid

h2so4

825

H₂SeO₄

Selenic acid

h2seo4

826

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

827

CH₃NO₃

Methyl nitrate

ch3no3

828

H₃PO₄

Phosphoric Acid

h3po4

829

C₄H₄O

Furan

furan

830

C₄H₄O⁺

Furan cation

furan+

831

C₄H₄S

Thiophene

furans

832

C₃H₄O₂

β–Propiolactone

beta

833

C₃H₄O₂

2-Propenoic acid

propenoic2

834

C₃H₄O₂

propanedial

835

C₃H₄O₂

propenalol

836

HOCHCCHOH

allenediol

aldiol

837

C₂H₄O₃

trioxolane124

triox

838

HOCH₂COOH

Hydroxyacetic acid

hac

839

CH₂CHCONH₂

Acrylamide

c79061

840

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

841

CH₅N₃S

Hydrazinecarbothioamide

c79196

842

H₂NCH₂COOH

Glycine

glycine

843

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

844

C₄H₆O

cis-2-butenal

butenal2c

845

C₄H₆O

Cyclobutanone

cbutone

846

C₄H₆O

Furan, 2,3-dihydro-

furan23h

847

C₄H₆O

Furan, 2,5-dihydro-

furan25h

848

CH₂CHOCHCH₂

Vinyl ether

vinylether

849

CHOCHCHCH₃

2-Butenal

butenal2

850

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

851

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

852

C₂H₆N₂O

Urea, methyl-

c598505

853

C₃H₆O₂

1,3-Dioxolane

dioxolane

854

CH₃CH₂COOH

Propanoic Acid

propanoic

855

CH₃COOCH₃

methyl acetate

aame

856

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

857

C₃H₇NO

dimethylformamide

dmf

858

C₃H₇NO

Propanamide

propanam

859

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

860

C₄H₈O

Cyclobutanol

c2919235

861

C₄H₈O

Furan, tetrahydro-

thf

862

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

863

CH₃COCH₂CH₃

2-Butanone

buta2one

864

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

865

CHOCH₂CH₂CH₃

Butanal

butanal

866

C₃H₈O₂

1,3-Propanediol

c504632

867

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

868

C₃H₈O₂

Methane, dimethoxy-

c109875

869

C₃H₈O₂

Propylene glycol

c57556

870

C₃H₈S₂

1,3-Propanedithiol

c109808

871

C₄H₁₀O

1-Butanol

butanol1

872

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

873

C₄H₁₀O

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

butanol2

874

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

875

C₄H₁₀O

Ethoxy ethane

etoet

876

C₄H₁₀O

Propane, 2-methoxy-

c598538

877

C₄H₁₀O⁺

1-Butanol cation

butanol1+

878

C₂H₅SC₂H₅

Diethyl sulfide

etset

879

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

880

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

881

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

882

FNO₃

Fluorine nitrate

fno3

883

ClONO₂

Chlorine nitrate

clono2

884

TiCl₄

Titanium tetrachloride

ticl4

885

ClO₄^-

perchlorate anion

clo4-

886

BF₄^-

tetrafluoroboron anion

bf4-

887

ClFO₃

Perchloryl fluoride

clfo3

888

SO₂F₂

Sulfuryl fluoride

so2f2

889

SO₂Cl₂

Sulfuryl chloride

so2cl2

890

F₃NO

Nitrogen trifluoride oxide

f3no

891

F₃PO

Phosphoryl fluoride

pf3o

892

Cl₃PO

Phosphoryl chloride

pcl3o

893

CF₄

Carbon tetrafluoride

cf4

894

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

895

SiF₄

Silicon tetrafluoride

sif4

896

CF₂Cl₂

difluorodichloromethane

cf2cl2

897

CFCl₃

Trichloromonofluoromethane

cfcl3

898

GeF₄

Germanium tetrafluoride

gef4

899

CCl₄

Carbon tetrachloride

ccl4

900

CCl₄⁺

Carbon tetrachloride cation

ccl4+

901

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

902

SiCl₄

Silane, tetrachloro-

sicl4

903

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

904

CF₃I

trifluoroiodomethane

cf3i

905

CBrCl₃

Methane, bromotrichloro-

cbrcl3

906

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

907

GeCl₄

Germanium Tetrachloride

gecl4

908

CCl₃I

trichloroiodomethane

ccl3i

909

CFClBrI

fluorochlorobromoiodomethane

cfclbri

910

CF₂I₂

difluorodiiodomethane

cf2i2

911

CBr₄

Carbon tetrabromide

cbr4

912

CCl₂I₂

dichlorodiiodomethane

ccl2i2

913

SiBr₄

Silicon tetrabromide

sibr4

914

CBr₃I

tribromoiododmethane

cbr3i

915

GeBr₄

Germanium tetrabromide

gebr4

916

CI₄

tetraiodomethane

ci4

917

SiI₄

silicon tetraiodide

sii4

918

ClOF₃

Chlorine trifluoride oxide

clof3

919

SCl₄

Sulfur tetrachloride

scl4

920

C₂HF₃

Trifluoroethylene

c2hf3

921

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

922

CHClCCl₂

Trichloroethylene

chclccl2

923

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

924

HClO₄

perchloric acid

hclo4

925

HSO₃F

Fluorosulfonic acid

hso3f

926

CHClCCHCl

1,3-dichloroallene

chclcchcl

927

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

928

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

929

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

930

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

931

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

932

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

933

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

934

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

935

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

936

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

937

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

938

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

939

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

940

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

941

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

942

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

943

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

944

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

945

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

946

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

947

CH₃CClCHCH₃

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

bute2cl2e

948

CH₃CClCHCH₃

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

bute2cl2z

949

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

950

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

951

C₄H₉F

1-fluorobutane

butaf1

952

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

953

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

954

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

955

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

956

XeF₄

Xenon tetrafluoride

xef4

957

C₆H₄

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

c6h4e

958

C₆H₄

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

c6h4z

959

C₆H₄

Benzyne

benzyne

960

C₆H₅

phenyl

961

C₆H₅^-

phenyl anion

phenyl-

962

C₆H₆

1,2,4,5-Hexatetraene

ht1245

963

C₆H₆

2,4-Hexadiyne

hexadiyne

964

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

965

C₆H₆

Benzene

benzene

966

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

967

C₆H₆⁺

Benzene cation

c6h6+

968

C₆H₇⁺

benzene, protonated

c6h7+

969

C₆H₈

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

c821078

970

C₆H₈

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

c59660650

971

C₆H₈

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

hexatri135

972

C₆H₈

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

hetr234c

973

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

974

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

975

C₆H₈

3-Methylenecyclopentene

c930267

976

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

977

C₆H₈

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

c30830207

978

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

979

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

980

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

981

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

982

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

983

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

984

C₆H₁₀

1-Hexyne

hexyne1

985

C₆H₁₀

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

hexdi24ee

986

C₆H₁₀

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

hexdi24ez

987

C₆H₁₀

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

hexdi24zz

988

C₆H₁₀

2-Hexyne

c764352

989

C₆H₁₀

3-Hexyne

hexyne3

990

C₆H₁₀

cyclohexene

991

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

992

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

993

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

994

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

995

C₆H₁₂

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

dmcb12t

996

C₆H₁₂

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

dmcb13t

997

C₆H₁₂

(E)-2-Hexene

e2hexene

998

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

999

C₆H₁₂

(E)-hex-3-ene

e3hexene

1000

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1001

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1002

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1003

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1004

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1005

C₆H₁₂

3-methylenepentane

c760214

1006

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1007

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1008

C₆H₁₂

Cyclohexane

cyclohexane

1009

C₆H₁₂

Cyclopentane, methyl-

c96377

1010

C₆H₁₂

Ethylcyclobutane

c4806615

1011

C₆H₁₂

hex-1-ene

hexene1

1012

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1013

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1014

C₆H₁₄

Hexane

hexane

1015

C₆H₁₄

Pentane, 2-methyl-

penta2

1016

C₆H₁₄

Pentane, 3-methyl-

penta3

1017

C₄N₂

2-Butynedinitrile

c4n2

1018

C₂H₂N₄

sym-tetrazine

ttz

1019

C₃H₃N₃

1,3,5-Triazine

triazine135

1020

CH₃N₅

5-Aminotetrazole

c4418615

1021

C₄H₄N₂

1,3-Diazine

diazine13

1022

C₄H₄N₂

Pyrazine

pyrazine

1023

C₄H₄N₂

Pyridazine

pyridazine

1024

C₄H₄N₂

Succinonitrile

c110612

1025

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1026

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1027

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1028

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1029

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1030

C₅H₅N

Pyridine

pyridine

1031

B₃N₃H₆

borazine

1032

C₆H₆

Fulvene

fulvene

1033

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1034

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1035

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1036

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1037

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1038

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1039

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1040

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1041

C₅H₉N

Pentanenitrile

c110598

1042

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1043

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1044

C₅H₁₁N

Cyclopentanamine

cypentam

1045

C₅H₁₁N

Piperidine

piper

1046

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1047

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1048

Li₂CO₃

Lithium Carbonate

li2co3

1049

C₂O₄^--

oxalate anion

c2o4

1050

MgSO₄

Magnesium Sulfate

mgso4

1051

N₂O₄

Dinitrogen tetroxide

n2o4

1052

C₂H₂O₄

Oxalic Acid

oxalic

1053

C₂H₃NO₃

Oxamic acid

oxamic

1054

C₄H₄O₂

2(5H)-Furanone

furanone

1055

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1056

C₂H₄N₂O₂

Oxalamide

oxalamide

1057

C₂H₄N₂S₂

Ethanedithioamide

c79403

1058

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1059

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1060

C₂H₄O₄

Formic acid dimer

fadimer

1061

C₄H₅NO

3-Methylisoxazole

isox3m

1062

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1063

C₄H₅NS

4-Methylthiazole

c693958

1064

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1065

C₅H₆O

2-methylfuran

furan2m

1066

C₅H₆O

3-Methylfuran

furan3m

1067

C₅H₆S

Thiophene, 2-methyl-

c554143

1068

C₅H₆S

Thiophene, 3-methyl-

c616444

1069

C₄H₆O₂

2,3-Butanedione

c431038

1070

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1071

C₄H₆O₂

Crotonic Acid

crot

1072

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1073

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1074

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1075

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1076

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1077

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1078

C₄H₆OS

Vinyl sulfoxide

c1115157

1079

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1080

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1081

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1082

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1083

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1084

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1085

C₄H₇NO

2-Pyrrolidinone

c616455

1086

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1087

C₄H₇NO

Methacrylamide

c79390

1088

C₄H₇NO

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

c1120645

1089

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1090

C₃H₇ONO

Propyl nitrite

prono

1091

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1092

CH₃CH(NH₂)COOH

Alanine

alanine

1093

CH₃NHCH₂COOH

Sarcosine

sarcosine

1094

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1095

NH₂COOC₂H₅

Urethane

urethane

1096

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1097

C₅H₈O

Cyclopentanone

c120923

1098

C₅H₈O

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

c1487156

1099

C₅H₈O

Methyl cyclopropyl ketone

c765435

1100

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1101

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1102

C₄H₈O₂

1,3-Dioxane

dioxan13

1103

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1104

C₄H₈O₂

1,4-Dioxane

dioxan14

1105

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1106

C₄H₈O₂

Ethyl acetate

c141786

1107

C₄H₈OS

s-Ethyl thioacetate

c625605

1108

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1109

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1110

C₄H₉NO

Butanamide

c541355

1111

C₄H₉NO

Propanamide, 2-methyl-

c563837

1112

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1113

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1114

C₅H₁₀O

2-Pentanone

mpk

1115

C₅H₁₀O

3-Pentanone

dek

1116

C₅H₁₀O

Cyclopentanol

c96413

1117

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1118

C₅H₁₀O

Pentanal

pal

1119

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1120

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1121

C₅H₁₀S

Cyclopentanethiol

c1679078

1122

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1123

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1124

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1125

C₄H₁₀O₂

1,3-Butanediol

budiol13

1126

C₄H₁₀O₂

1,4-Butanediol

budiol14

1127

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1128

C₄H₁₀OS

Diethyl sulfoxide

c70291

1129

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1130

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1131

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1132

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1133

C₅H₁₂O

1-Pentanol

pentanol1

1134

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1135

C₅H₁₂O

2-Pentanol

peol2

1136

C₅H₁₂O

3-Pentanol

pentan3ol

1137

C₅H₁₂O

Butane, 1-methoxy-

meobu

1138

C₅H₁₂O

Propane, 1-ethoxy-

proet

1139

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1140

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1141

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1142

C₅H₁₂S

1-Pentanethiol

c110667

1143

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1144

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1145

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1146

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1147

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1148

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1149

C₅H₁₂S

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

c6163640

1150

ClCOClCO

Oxalyl chloride

oxcl

1151

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1152

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1153

B₂F₄

Diboron tetrafluoride

b2f4

1154

B₂Cl₄

Diboron tetrachloride

b2cl4

1155

C₂F₄

Tetrafluoroethylene

c2f4

1156

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1157

C₂FCl₃

fluorotrichloroethene

c2fcl3

1158

C₂Cl₄

Tetrachloroethylene

c2cl4

1159

C₂Br₄

tetrabromoethene

c2br4

1160

CF₃OF

Trifluoromethylhypofluorite

cf3of

1161

SOF₄

Sulfur tetrafluoride oxide

sof4

1162

PF₅

Phosphorus pentafluoride

pf5

1163

AsF₅

Arsenic pentafluoride

asf5

1164

PCl₅

Phosphorus pentachloride

pcl5

1165

SF₅⁺

pentafluoro sulfur cation

sf5+

1166

SbCl₅

Antimony pentachloride

sbcl5

1167

BrF₅

bromine pentafluoride

brf5

1168

ClF₅

chlorinepentafluoride

clf5

1169

IF₅

pentafluoroiodine

if5

1170

CF₃CHO

trifluoroacetaldehyde

cf3cho

1171

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1172

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1173

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1174

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

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

CH(C₂H₃)₃

trivinyl methane

tvm

1228

C₆H₁₀O

cyclohexanone

chexo

1229

C₆H₁₂O

hexanal

c6h12o

1230

C₃H₇OC₃H₇

di-n-propyl ether

propr

1231

CF₃COO^-

trifluoro acetate anion

cf3coo-

1232

CF₃COF

trifluoroacetyl fluoride

cf3cof

1233

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1234

PF₆

Hexafluorophosphate neutral

pf6

1235

PF₆^-

Hexafluorophosphate ion

pf6-

1236

CF₃CHF₂

pentafluoroethane

cf3chf2

1237

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1238

CF₃CHCl₂

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

cf3chcl2

1239

CHCl₂CClF₂

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

chcl2cclf2

1240

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1241

C₆H₅F

Fluorobenzene

bzf

1242

C₆H₅Cl

chlorobenzene

bzcl

1243

C₆H₅Br

bromobenzene

bzbr

1244

C₆H₅CCH

phenylacetylene

phac

1245

C₈H₆

benzocyclobutadiene

bcbd

1246

C₈H₆

Pentalene

pentalene

1247

C₆H₅CHCH₂

Styrene

styrene

1248

C₈H₈

cubane

1249

C₈H₈

cyclooctatetraene

cot

1250

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1251

CH₃C₆H₄CH₃

meta-xylene

mxylene

1252

CH₃C₆H₄CH₃

paraxylene

pxylene

1253

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1254

C₈H₁₆

cyclooctane

cyclooct

1255

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1256

C₈H₁₈

Octane

c8h18

1257

C₆H₅CN

phenyl cyanide

phcn

1258

C₆H₁₂N₂

Triethylenediamine

ted

1259

C₄O₄^--

squarate dianion

c4o4--

1260

S₈

Octasulfur

1261

C₆H₄O₂

parabenzoquinone

pbq

1262

C₄H₄N₂O₂

Uracil

uracil

1263

C₆H₅CHO

benzaldehyde

benzal

1264

C₆H₅OCH₃

Anisole

anisole

1265

C₅H₉NO₂

Proline

proline

1266

C₆H₁₂O₂

Methyl pivalate

c598981

1267

C₆H₁₂O₂

Hexanoic acid

hexa

1268

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1269

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1270

CF₂ClCF₂Cl

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

cf2clcf2cl

1271

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1272

CF₂ClCFCl₂

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

cf2clcfcl2

1273

CF₃CCl₃

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

cf3ccl3

1274

C₂F₆

hexafluoroethane

c2f6

1275

IF₇

Iodine heptafluoride

if7

1276

C₆H₄F₂

metadifluorobenzene

mdfb

1277

C₆H₄F₂

orthodifluorobenzene

odfb

1278

C₆H₄F₂

1,4-difluorobenzene

pdfb

1279

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1280

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1281

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1282

C₉H₈

Indene

indene

1283

C₉H₈

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

snt

1284

C₉H₁₂

n-propyl benzene

prbz

1285

C₉H₂₀

Nonane

nonane

1286

C₅H₄N₄

purine

1287

C₈H₇N

Indole

indole

1288

C₃H₃N₃O₃

cyanuric acid

cyanuric

1289

C₆H₅NO₂

Nitrobenzene

c6h5no2

1290

C₆H₅COOH

benzoic acid

benzo

1291

CH₃COC₆H₅

acetophenone

acph

1292

C₃Cl₃N₃

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

c3cl3n3

1293

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1294

C₈H₁₈O

1-Octanol

octanol

1295

C₁₀H₈

Azulene

azu

1296

C₁₀H₈

naphthalene

naph

1297

C₁₀H₁₆

adamantane

1298

C₆N₄

Tetracyanoethylene

tcne

1299

C₆N₄^-

tetracyanoethylene anion

tcne-

1300

C₁₀H₂₂

Decane

decane

1301

C₄F₆

perfluorobutadiene

c4f6

1302

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1303

C₃F₈

perfluoropropane

c3f8

1304

Fe(CO)₅

Iron pentacarbonyl

ipc

1305

Fe(C₅H₅)₂

ferrocene

fecp2

1306

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1307

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1308

C₁₂H₈

Acenaphthylene

acenaph

1309

C₁₂H₁₀

biphenyl

1310

C₁₂H₁₀

Heptalene

heptalene

1311

C₆H₁₂O₆

Inositol

inositol

1312

C₆F₆

hexafluorobenzene

c6f6

1313

S₂F₁₀

disulphur decafluoride

s2f10

1314

C₁₃H₁₀

Fluorene

fluorene

1315

C₁₄H₁₀

Anthracene

anth

1316

C₁₄H₁₀

Phenanthrene

phenanthrene

1317

C₁₂H₁₀N₂

azobenzene

1318

C₆H₅COC₆H₅

benzophenone

1319

C₁₆H₁₀

Pyrene

pyrene

1320

C₁₈H₁₂

Tetracene

tetracene

1321

C₁₉H₁₆

Triphenylmethane

tpm

1322

C₂₄H₁₂

Coronene

coronene

1323

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. 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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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