III.F.1. (I.A.4.)

List of which calculations are completed at CCSD /cc-pVQZ

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	Li	Lithium atom	²S	K_h
11	Li^-	Lithium atom anion	¹S	K_h
12	Na	Sodium atom	²S	K_h
13	LiH	Lithium Hydride	¹Σ	C_∞v
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	NaH	sodium hydride	¹Σ	C_∞v
16	NaH⁺	sodium hydride cation	²Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	Mg	Magnesium atom	¹S	K_h
20	Mg⁺	Magnesium atom cation	²S	K_h
21	BeH	beryllium monohydride	²Σ	C_∞v
22	MgH	magnesium monohydride	²Σ	C_∞v
23	CaH	Calcium monohydride	²Σ	C_∞v
24	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
25	TiH	Titanium monohydride	⁴Φ	C_∞v
26	ZnH⁺	Zinc, protonated
27	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
28	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
29	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
30	BeH₂⁺	Beryllium dihydride cation
31	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
32	B	Boron atom	²P	K_h
33	B	Boron atom	⁴P	K_h
34	B⁺	Boron atom cation	¹S	K_h
35	Al	Aluminum atom	²P	K_h
36	Al^-	Aluminum atom anion	³P	K_h
37	Al⁺	Aluminum atom cation	¹S	K_h
38	Sc	Scandium atom	²D	K_h
39	Sc⁺	Scandium cation	³D	K_h
40	Ga	Gallium atom	²P
41	Ga^-	Gallium atom anion	³P	O_h
42	Ga⁺	Gallium atom cation	¹S
43	BH	Boron monohydride	¹Σ	C_∞v
44	BH	Boron monohydride	³Π	C_∞v
45	BH^-	boron monohydride anion	⁴Σ	C_∞v
46	ScH	Scandium monohydride	¹Σ	C_∞v
47	GaH	Gallium monohydride	¹Σ	C_∞v
48	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
49	BH₂^-	boron dihydride anion	³B₁	C_2v
50	BH₂^-	boron dihydride anion	¹A₁	C_2v
51	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
52	BH₃	boron trihydride	¹A₁^'	D_3h
53	BH₃⁺	boron trihydride cation	²B₂	C_2v
54	BH₃⁺	boron trihydride cation		C_2v
55	AlH₃	aluminum trihydride	¹A₁^'	D_3h
56	AlH₃^-	aluminum trihydride anion		C_3v
57	ScH₃	Scandium trihydride	¹A₁^'	D_3h
58	ScH₃	Scandium trihydride	¹A₁	C_3v
59	GaH₃	Gallium trihydride	¹A₁^'	D_3h
60	BH₄	borohydride	²B₂	C_2v
61	BH₄^-	borohydride anion	¹A₁	T_d
62	C	Carbon atom	³P₀	K_h
63	C	Carbon atom	³P₁	K_h
64	C^-	Carbon atom anion	²D	K_h
65	C⁺	Carbon atom cation	²P	K_h
66	Si	Silicon atom	³P	K_h
67	Si	Silicon atom	¹S	K_h
68	Si^-	Silicon atom anion	⁴S	K_h
69	Si⁺	Silicon atom cation	²P	K_h
70	Ge	Germanium atom	³P	K_h
71	Ge^-	Germanium anion	⁴S	K_h
72	Ge⁺	Germanium cation	²P	K_h
73	CH	Methylidyne	²Π_1/2	C_∞v
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 radical	²A₁	C_3v
94	GeH₃⁺	germyl cation	¹A₁^'	D_3h
95	CD₄	methane-d4	¹A₁	T_d
96	CH₂D₂	methane-d2	¹A₁	C_2v
97	CH₃D	methane-d	¹A₁	C_3v
98	CH₄	Methane	¹A₁	T_d
99	CH₄^-	Methane anion	²A₁	T_d
100	CH₄^-	Methane anion	²A₁	C_3v
101	CHD₃	methane-d3	¹A₁	C_3v
102	SiH₂D₂	silane-d2
103	SiH₄	Silane	¹A₁	T_d
104	GeH₄	Germane	¹A₁	T_d
105	SiH₅⁺	Silane, protonated
106	N	Nitrogen atom	⁴S	K_h
107	N	Nitrogen atom	²D	K_h
108	N⁺	Nitrogen atom cation	³P	K_h
109	P	Phosphorus atom	⁴S	K_h
110	V	Vanadium atom	⁴F	K_h
111	V⁺	Vanadium atom cation	⁵D	K_h
112	As	Arsenic atomic	⁴S	K_h
113	As^-	Arsenic anion	³P	K_h
114	As⁺	Arsenic cation	³P	K_h
115	PH	phosphorus monohydride	³Σ^-	C_∞v
116	AsH	Arsenic monohydride	³Σ	C_∞v
117	AsH	Arsenic monohydride	¹Σ	C_∞v
118	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
119	NH₂	Amino radical	²B₁	C_2v
120	NH₂⁺	Amino cation	³B₁	C_2v
121	NH₂⁺	Amino cation	¹A₁	C_2v
122	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
123	NH₃	Ammonia	¹A₁	C_3v
124	NH₃^-	Ammonia anion	²A₁	C_3v
125	NH₃⁺	ammonia cation	²A₂^"	D_3h
126	PH₃	Phosphine	¹A₁	C_3v
127	PH₃⁺	Phosphine cation	²A₁	C_3v
128	AsH₃⁺	Arsine cation	²A₁	C_3v
129	AsH₄⁺	Arsonium
130	NH₄	Ammonium radical
131	NH₄⁺	ammonium cation	¹A₁	T_d
132	PH₄	Phosphoranyl radical
133	PH₄⁺	phosphonium cation
134	O	Oxygen atom	³S	K_h
135	O⁺	Oxygen atom cation	⁴S	K_h
136	S	Sulfur atom	³P	K_h
137	S	Sulfur atom
138	S^-	Sulfur atom anion	²P	K_h
139	S⁺	Sulfur atom cation	⁴S	K_h
140	Se	Selenium atom	³P	K_h
141	Se^-	Selenium atom anion	²P	K_h
142	Se⁺	Selenium atom cation	⁴S	K_h
143	OH	Hydroxyl radical	²Π	C_∞v
144	OH^-	hydroxide anion	¹Σ	C_∞v
145	OH⁺	hydoxyl cation	³Σ	C_∞v
146	HS	Mercapto radical	²Π	C_∞v
147	HS^-	mercapto anion	¹Σ	C_∞v
148	HS⁺	sulfur monohydride cation	³Σ	C_∞v
149	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
150	HSe	Selenium monohydride	²Π	C_∞v
151	HSe^-	selenium monohydride anion	¹Σ	C_∞v
152	HSe⁺	selenium monohydride cation	³Σ	C_∞v
153	H₂O	Water	¹A₁	C_2v
154	H₂O^-	water anion	²A₁	C_2v
155	H₂O^-	water anion	²A^'	C_s
156	H₂O⁺	water cation	²B₁	C_2v
157	HDO	Water-d1	¹A₁	C_2v
158	H₂S	Hydrogen sulfide	¹A₁	C_2v
159	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
160	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
161	H₂Se	Hydrogen selenide	¹A₁	C_2v
162	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
163	H₃O⁺	hydronium cation	¹A₁	C_3v
164	H₃S⁺	Sulfonium cation	¹A₁	C_3v
165	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
166	F	Fluorine atom	²P	K_h
167	F^-	Fluorine atom anion	¹S	K_h
168	F⁺	Fluorine atom cation	³S	K_h
169	F⁺	Fluorine atom cation	¹D	K_h
170	Cl	Chlorine atom	²P	K_h
171	Cl^-	Chlorine atom anion	¹S	K_h
172	Cl⁺	Chlorine atom cation	³P	K_h
173	Cl⁺	Chlorine atom cation	¹D	K_h
174	Br	Bromine atom	²P	K_h
175	Br^-	Bromine atom anion	¹S	K_h
176	Br⁺	Bromine atom cation	³P	K_h
177	HF	Hydrogen fluoride	¹Σ	C_∞v
178	HF^-	hydrogen fluoride anion	²Σ	C_∞v
179	HF⁺	hydrogen fluoride cation	²Π	C_∞v
180	HCl	Hydrogen chloride	¹Σ	C_∞v
181	HCl^-	hydrogen chloride anion	²Σ	C_∞v
182	HCl⁺	hydrogen chloride cation	²Π	C_∞v
183	HBr	hydrogen bromide	¹Σ	C_∞v
184	HBr^-	hydrogen bromide anion	²Σ	C_∞v
185	HBr⁺	hydrogen bromide cation	²Π	C_∞v
186	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
187	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
188	Ne	Neon atom	¹S	K_h
189	Ne	Neon atom
190	Ne⁺	Neon atom cation	²P	K_h
191	Ar	Argon atom	¹S	K_h
192	Kr	Krypton atom	¹S	K_h
193	Kr⁺	Krypton cation	²P	K_h
194	HeLi⁺	Helium Lithium cation
195	NeH	neon hydrogen	²Σ	C_∞v
196	ArH⁺	Argon hydride cation	¹Σ	C_∞v
197	KrH⁺	Protonated Krypton	¹Σ	C_∞v
198	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
199	Li₂	Lithium diatomic	¹Σ_g	D_∞v
200	NaLi	lithium sodium	¹Σ	C_∞v
201	Na₂	Sodium diatomic	¹Σ_g	D_∞h
202	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
203	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
204	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
205	Be₂	Beryllium diatomic	³Π_g	D_∞h
206	BeMg	Beryllium Magnesium	¹Σ	C_∞v
207	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
208	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
209	LiB	Lithium boride	³Π	C_∞v
210	LiAl	Lithium Aluminum
211	NaAl	Sodium aluminum	¹Σ	C_∞v
212	BeB	Beryllium monoboride	²Π	C_∞v
213	B₂	Boron diatomic	³Σ_g	D_∞h
214	B₂	Boron diatomic	¹Σ_g	D_∞h
215	B₂	Boron diatomic	⁵Σ_u	D_∞h
216	B₂⁺	Boron diatomic cation	²Π	D_∞h
217	BAl	Boron Aluminum	³Σ	C_∞v
218	AlGa	Aluminum Gallium	³Σ	C_∞v
219	AlGa	Aluminum Gallium	¹Σ	C_∞v
220	Ga₂	Gallium diatomic	³P_iu
221	HBBH	Diborane(2)	³Σ_G	D_∞h
222	LiBH₄	Lithium borohydride	¹A₁	C_3v
223	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
224	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
225	B₂H₆	Diborane	¹A_g	D_2h
226	B₂H₆⁺	Diborane cation
227	Al₂H₆	dialane	¹A_G	D_2h
228	Ga₂H₆	digallane	¹A_G	D_2h
229	LiC	Lithium Carbide	⁴Σ	C_∞v
230	BeC	Beryllium Carbide	³Σ^-	C_∞v
231	BeC	Beryllium Carbide
232	CaC	Calcium monocarbide
233	BC	boron monocarbide	⁴Σ^-	C_∞v
234	AlC	Aluminum carbide	⁴Σ	C_∞v
235	BSi	Boron silicide	⁴Σ	C_∞v
236	BSi	Boron silicide	²Σ	C_∞v
237	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
238	C₂	Carbon diatomic	³Σ_g^-
239	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
240	SiC	silicon monocarbide	³Σ	C_∞v
241	SiC	silicon monocarbide	¹Σ	C_∞v
242	GeC	Germanium monocarbide	¹Σ	C_∞v
243	SiGe	Silicon Germanium
244	C₂H	Ethynyl radical	²Σ	C_∞v
245	C₂H^-	Ethynyl anion	¹Σ	C_∞v
246	C₂H₂	Acetylene	¹Σ_g	D_∞h
247	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
248	C₂H₂⁺	acetylene cation
249	CCH₂	vinylidene	³B₂	C_2v
250	H₂CC^-	vinylidene anion
251	HCCH^-	acetylene anion
252	HCCH^-	acetylene anion
253	Si₂H₂	disilyne
254	Si₂H₂	disilyne
255	Si₂H₂	disilyne
256	Si₂H₂	disilyne
257	CH₃Li	methyl lithium	¹A₁	C_3v
258	CH₂BH	methyleneborane	¹A₁	C_2v
259	C₂H₃	vinyl	²A^'	C_s
260	C₂H₃^-	vinyl anion	¹A^'	C_s
261	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
262	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
263	C₂H₄	Ethylene	¹A_g	D_2h
264	C₂H₄⁺	Ethylene cation	²B₃	D₂
265	Si₂H₄	Disilene
266	Si₂H₄	Disilene
267	Si₂H₄	Disilene
268	CH₃BH₂	methylborane	¹A^'	C_s
269	C₂H₅	Ethyl radical	²A^'	C_s
270	C₂H₅^-	Ethyl anion	¹A^'	C_s
271	C₂H₆	Ethane	¹A_1g	D_3d
272	C₂H₆	Ethane	¹A₁^'	D_3h
273	Si₂H₆	disilane	¹E_u	D_3d
274	LiN	Lithium Nitride	³Σ	C_∞v
275	LiP	Lithium monophosphide
276	LiP	Lithium monophosphide
277	BeN	Beryllium mononitride	⁴Σ	C_∞v
278	BeN	Beryllium mononitride	²Π	C_∞v
279	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
280	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
281	MgN	Magnesium Nitride
282	MgN	Magnesium Nitride
283	BP	Boron monophosphide	³Π	C_∞v
284	BP	Boron monophosphide	¹Σ	C_∞v
285	AlP	Aluminum monophosphide	³Σ	C_∞v
286	AlP	Aluminum monophosphide	³Π	C_∞v
287	AlP	Aluminum monophosphide	¹Σ	C_∞v
288	GaN	Gallium mononitride	³Π	C_∞v
289	GaN	Gallium mononitride	¹Σ	C_∞v
290	GaP	Gallium monophosphide	¹Σ	C_∞v
291	GaAs	Gallium arsenide	³Π
292	GaAs	Gallium arsenide	¹Σ
293	BN	boron nitride	³Π	C_∞v
294	BN	boron nitride	¹Σ	C_∞v
295	CN	Cyano radical	²Σ	C_∞v
296	CN^-	cyanide anion	¹Σ	C_∞v
297	SiP	Silicon monophosphide	²Π	C_∞v
298	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
299	N₂	Nitrogen diatomic
300	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
301	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
302	PN	Phosphorus mononitride	¹Σ	C_∞v
303	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
304	AsN	Arsenic mononitride	¹Σ	C_∞v
305	AsP	Arsenic monophosphide	¹Σ	C_∞v
306	HCN	Hydrogen cyanide	¹Σ	C_∞v
307	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
308	HNC⁺	hydrogen isocyanide cation
309	HCP⁺	Phosphaethyne cation
310	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
311	LiNH₂	lithium amide
312	HBNH	Boranimine	¹Σ	C_∞v
313	CNH₂	Aminomethylidyne radical	²B₂	C_2v
314	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
315	HCNH	methyleneazane	²A^'	CS cis
316	HCNH	methyleneazane	²A^'	CS trans
317	H₂NN	Isodiazene
318	N₂H₂	(E)-diazene	¹A_g	C_2h
319	N₂H₂	(Z)-Diazene	¹A₁	C_2v
320	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
321	CH₂NH	Methanimine	¹A^'	C_s
322	CH₂NH⁺	Methanimine cation
323	CHNH₂	aminomethylene
324	CHNH₂⁺	Aminocarbene cation
325	CH₂PH	Phosphaethene	¹A^'	C_s
326	BH₂NH₂	Boranamine
327	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
328	N₂H₄	Hydrazine	¹A	C₂
329	N₂H₄⁺	hydrazine cation	²A_G	C_2h
330	CH₃NH₂	methyl amine	¹A^'	C_s
331	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
332	SiH₃NH₂	Silane, amino
333	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
334	BH₃PH₃	borane phosphine
335	BH₃NH₃	borane ammonia	¹A₁	C_3v
336	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
337	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
338	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
339	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
340	N₂H₇⁺	ammonia ammonium dimer
341	LiO	lithium oxide	²Σ	C_∞v
342	LiS	Lithium monosulfide	²Π	C_∞v
343	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
344	NaO	sodium monoxide	²Σ	C_∞v
345	NaS	Sodium sulfide	²Π	C_∞v
346	LiSe	Lithium monoselenide
347	BeO	beryllium oxide	¹Σ	C_∞v
348	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
349	CaO	Calcium monoxide	¹Σ	C_∞v
350	BO	boron monoxide	²Σ	C_∞v
351	ScO	Scandium monoxide	²Σ	C_∞v
352	GaO	Gallium monoxide	²Σ	C_∞v
353	GaS	Gallium monosulfide
354	CO	Carbon monoxide	¹Σ	C_∞v
355	CO^-	carbon monoxide anion	²Π	C_∞v
356	CO⁺	carbon monoxide cation	²Σ	C_∞v
357	SiO	Silicon monoxide	¹Σ	C_∞v
358	SiS	silicon monosulfide	¹Σ	C_∞v
359	TiO	Titanium monoxide	³Δ	C_∞v
360	CSe	Carbon monoselenide	¹Σ	C_∞v
361	GeO	Germanium monoxide	¹Σ	C_∞v
362	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
363	GeS	Germanium monosulfide	¹Σ	C_∞v
364	SiSe	Silicon Monoselenide
365	SiSe⁺	Silicon Monoselenide cation
366	GeSe	Germanium monoselenide
367	NO	Nitric oxide	²Π	C_∞v
368	NO^-	nitric oxide anion	³Σ	C_∞v
369	NO⁺	nitric oxide cation	¹Σ	C_∞v
370	NS	Mononitrogen monosulfide	²Π	C_∞v
371	NS^-	nitrogen sulfide anion	³Σ	C_∞v
372	PO	Phosphorus monoxide	²Π	C_∞v
373	PS	phosphorus sulfide	²Σ	C_∞v
374	VO	Vanadium monoxide	⁴Σ^-
375	NSe	Nitrogen monoselenide	²Π	C_∞v
376	AsS	Arsenic monosulfide	²Π	C_∞v
377	PSe	Phosphorus monoselenide	²Π	C_∞v
378	AsSe	Arsenic monoselenide	²Π	C_∞v
379	O₂	Oxygen diatomic	³Σ_g	D_∞h
380	O₂	Oxygen diatomic	¹Δ_g	D_∞h
381	O₂^-	oxygen diatomic anion	²Π	D_∞h
382	O₂^--	dioxygen dianion
383	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
384	SO	Sulfur monoxide	³Σ	C_∞v
385	SO	Sulfur monoxide	¹Σ	C_∞v
386	SO⁺	sulfur monoxide cation	²Π	C_∞v
387	S₂	Sulfur diatomic	³Σ_g	D_∞h
388	SeO	Selenium monoxide	³Σ	C_∞v
389	Se₂	Selenium diatomic	³Σ_g	D_∞h
390	LiOH	lithium hydroxide	¹Σ	C_∞v
391	BeOH	beryllium monohydroxide	²A^'	C_s
392	BeOH	beryllium monohydroxide	²Σ	C_∞v
393	HBO	Boron hydride oxide	¹Σ	C_∞v
394	HBS	hydrogen boron sulfide	¹Σ	C_∞v
395	COH	Hydroxymethylidyne
396	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
397	HCO	Formyl radical	²A^'	C_s
398	HCO^-	formyl anion	¹A^'	C_s
399	HCO⁺	Formyl cation	¹Σ	C_∞v
400	HNO	Nitrosyl hydride	¹A^'	C_s
401	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
402	NOH	Hydroxyimidogen	³A^"	C_s
403	NOH⁺	O-protonated nitric oxide	²A^'	C_s
404	HO₂	Hydroperoxy radical	²A^"	C_s
405	HO₂⁺	Hydroperoxy cation	³A^"	C_s
406	HSO⁺	Sulfur Monoxide, S-protonated
407	SOH	Sulfur Hydroxide
408	SOH⁺	Sulfur Monoxide, protonated
409	HS₂	Thiosulfeno radical	²A^"	C_s
410	H₂CO	Formaldehyde	¹A₁	C_2v
411	H₂CO^-	formaldehyde anion	²A^'	C_s
412	H₂CO^-	formaldehyde anion
413	H₂CO⁺	formaldehyde cation	²B₂	C_2v
414	HOCH	hydroxycarbene	¹A^'	CS trans
415	HOCH	hydroxycarbene	¹A^'	CS cis
416	H₂CS	Thioformaldehyde	¹A₁	C_2v
417	H₂CS^-	thioformaldehyde anion
418	H₂CS^-	thioformaldehyde anion
419	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
420	H₂CSe	Selenoformaldehyde
421	H₂NO	nitroxide	²B₁	C_2v
422	H₂NO	nitroxide	²A^'	C_s
423	H₂O₂	Hydrogen peroxide	¹A	C₂
424	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
425	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
426	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
427	H₂OO	water oxide
428	HOSH	hydrogen thioperoxide
429	H₂S₂	Disulfane	¹A	C₂
430	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
431	H₂Se₂	hydrogen diselenide
432	CH₂OH	Hydroxymethyl radical	²A	C₁
433	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
434	CH₃O^-	methoxy anion	¹A₁	C_3v
435	CH₃O⁺	Methoxy cation	³A₁	C_3v
436	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
437	NH₂OH	hydroxylamine	¹A^'	C_s
438	NH₂OH⁺	Hydroxylamine cation
439	NH₃O	Ammonia Oxide	¹A₁	C_3v
440	H₂POH	Phosphinous acid	¹A₁^'	CS trans
441	H₂POH	Phosphinous acid	¹A₁^'	CS cis
442	H₃PO	Phosphine oxide	¹A₁	C_3v
443	NH₂SH	Thiohydroxylamine
444	CH₃OH	Methyl alcohol	¹A^'	C_s
445	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
446	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
447	CH₃SH	Methanethiol	¹A^'	C_s
448	CH₃SH⁺	Methanethiol cation	²A^"	C_s
449	SiH₃OH	silanol
450	NH₂OH₂⁺	protonated hydroxylamine
451	NH₃OH⁺	N-protonated hydroxylamine
452	H₂OH₂O	water dimer	¹A^'	C_s
453	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
454	LiF	lithium fluoride	¹Σ	C_∞v
455	LiCl	lithium chloride	¹Σ	C_∞v
456	NaF	sodium fluoride	¹Σ	C_∞v
457	NaF⁺	sodium fluoride cation	²Σ	C_∞v
458	NaCl	Sodium Chloride	¹Σ	C_∞v
459	LiBr	Lithium Bromide	¹Σ	C_∞v
460	LiF⁺	lithium fluoride cation	²Π	C_∞v
461	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
462	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
463	ZnF	Zinc monofluoride	²Σ	C_∞v
464	CaBr	Calcium monobromide
465	BF	Boron monofluoride	¹Σ	C_∞v
466	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
467	AlCl	Aluminum monochloride	¹Σ	C_∞v
468	ScF	Scandium monofluoride	¹Σ	C_∞v
469	BBr	Boron monobromide	¹Σ	C_∞v
470	GaF	Gallium monofluoride	¹Σ	C_∞v
471	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
472	AlBr	Aluminum monobromide
473	GaCl	Gallium monochloride	¹Σ_G	C_∞v
474	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
475	GaBr	Gallium monobromide
476	CF	Fluoromethylidyne	²Π	C_∞v
477	SiF	silicon monofluoride	²Π	C_∞v
478	SiF^-	silicon monofluoride anion	³Σ	C_∞v
479	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
480	SiCl	Clorosilylidyne	²Π	C_∞v
481	CBr	Carbon monobromide	²Π	C_∞v
482	GeF	Germanium monofluoride	²Π	C_∞v
483	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
484	GeCl	Germanium monochloride	²Π	C_∞v
485	GeCl⁺	Germanium monochloride cation
486	SiBr	Silicon monobromide	²Π	C_∞v
487	SiBr⁺	Silicon monobromide cation
488	NCl	nitrogen monochloride	³Σ	C_∞v
489	AsF	Arsenic monofluoride	³Σ	C_∞v
490	AsF	Arsenic monofluoride	¹Δ	C_∞v
491	NBr	nitrogen monobromide	³Σ^-	C_∞v
492	AsCl	Arsenic monochloride	³Σ	C_∞v
493	PBr	Phosphorus monobromide
494	FO	Oxygen monofluoride	²Π	C_∞v
495	ClO	Monochlorine monoxide	²Π	C_∞v
496	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
497	SF	Monosulfur monofluoride	²Π	C_∞v
498	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
499	SCl	sulfur monochloride	²Π	C_∞v
500	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
501	BrO	Bromine monoxide	²Π	C_∞v
502	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
503	BrO⁺	Bromine monoxide cation
504	SeF	Selenium monofluoride	²Π	C_∞v
505	SBr	Sulfur monobromide radical
506	SBr⁺	Sulfur monobromide cation
507	SeCl	Selenium monochloride	²Π	C_∞v
508	SeBr	Selenium monobromide
509	BrCl	Bromine monochloride	¹Σ	C_∞v
510	F₂	Fluorine diatomic	¹Σ_g	D_∞h
511	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
512	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
513	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
514	ClF⁺	clorine monofluoride cation	²Π	C_∞v
515	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
516	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
517	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
518	BrF	Bromine monofluoride	¹Σ	C_∞v
519	Br₂	Bromine diatomic	¹Σ_g	D_∞h
520	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
521	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
522	HCF	Fluoromethylene	¹A^'	C_s
523	HCF	Fluoromethylene	³A^"	C_s
524	HCCl	Chloromethylene	¹A^'	C_s
525	HCCl	Chloromethylene	³A^"	C_s
526	HSiF	fluorosilylene
527	HSiCl	Chlorosilylene
528	HSiBr	monobromosilylene
529	HOF	Hypofluorous acid	¹A^'	C_s
530	HOCl	hypochlorous acid	¹A^'	C_s
531	HOCl⁺	hypochlorous acid cation
532	HOBr	Hypobromous acid	¹A^'	C_s
533	HOBr⁺	Hypobromous acid cation	²A^"	C_s
534	F₂H⁺	Fluorine, protonated	¹A^'	C_s
535	ClFH⁺	Chlorine fluoride, F-protonated
536	FClH⁺	Chlorine fluoride, Cl-protonated
537	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
538	CH₂Br	bromomethyl radical
539	CH₂F	fluoromethyl radical	²A	C_s
540	CH₂F⁺	fluoromethyl cation
541	CH₂Cl⁺	chloromethyl cation
542	CH₂Cl	chloromethyl radical	²A^'	C_s
543	CH₂Cl	chloromethyl radical	²B₁	C_2v
544	NH₂Cl	chloramine	¹A^'	C_s
545	CH₃F⁺	methyl fluoride cation
546	CD₃F	methylfluoride-d3	¹A₁	C_3v
547	CH₃F	Methyl fluoride	¹A₁	C_3v
548	CD₃Cl	methyl chloride d3	¹A₁	C_3v
549	CH₃Cl	Methyl chloride	¹A₁	C_3v
550	CH₃Cl⁺	Methyl chloride cation
551	SiH₃F	monofluorosilane	¹A₁	C_3v
552	SiH₃Cl	chlorosilane	¹A₁	C₁
553	CH₃Br	methyl bromide	¹A₁	C_3v
554	GeH₃F	monofluorogermane
555	GeH₃Cl	monochlorogermane
556	NH₃Cl⁺	protonated monochloroammonia
557	CH₃ClH⁺	methyl chloride, protonated
558	NH₄Cl	Ammonium chloride
559	LiNe⁺	Lithium Neon cation
560	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
561	Ar₂	Argon diatomic	¹S_g	D_∞h
562	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
563	Li₃	Lithium trimer	²B₂	C_2v
564	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
565	C₃	carbon trimer	¹Σ_g	D_∞h
566	C₃	carbon trimer	¹A₁	C_2v
567	SiC₂	Silicon dicarbide
568	C₃H₄	cyclopropene	¹A₁	C_2v
569	CH₂CCH₂	allene	¹A₁	D_2d
570	CH₃CCH	propyne	¹A^'	C_3v
571	C₃H₅	Allyl radical	²A₂	C_2v
572	CH₂CHCH₃	Propene	¹A^'	C_s
573	C₃H₇	n-Propyl radical	²A^"	C₁
574	C₃H₇⁺	cyclopropane, protonated
575	CH₃CHCH₃	Isopropyl radical	²A	C₂
576	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
577	C₃H₈	Propane	¹A₁	C_2v
578	Si₃H₈	trisilane
579	LiCN	lithium cyanide	¹Σ	C*V LiCN
580	LiCN	lithium cyanide	¹A^'	C_s
581	LiCN	lithium cyanide	¹Σ	C*V LiNC
582	NaCN	Sodium Cyanide	¹Σ	C_∞v
583	NaCN	Sodium Cyanide	¹A	C_s
584	NaCN	Sodium Cyanide	¹Σ	C_∞v
585	ZnCN	Zinc monocyanide	²Σ	C_∞v
586	ZnNC	Zinc isocyanide	²Σ	C_∞v
587	AlCN	Aluminum monocyanide
588	AlNC	Aluminum isocyanide
589	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
590	CNN	Diazocarbene
591	NCN	Cyanoimidogen	³Σ_g	D_∞h
592	NCN	Cyanoimidogen	¹Σ_g	D_∞h
593	N₃	azide radical	²Π_g	D_∞h
594	N₃⁺	azide cation	³Σ_g	D_∞h
595	N₃⁺	azide cation	³Σ	C_∞v
596	HN₃	hydrogen azide	¹A^'	C_s
597	HN₃⁺	Hydrazoic acid cation
598	HNCNH	diiminomethane	¹A	C₂
599	HNNNH⁺	1,2-Triazadienium
600	NH₂NN⁺	hydrazoic acid, protonated
601	CH₃CN	Acetonitrile	¹A₁	C_3v
602	HCNCH₂⁺	2H-Azirine cation
603	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
604	NH₂CNH⁺	cyanamide, cn protonated
605	NH₃CN⁺	cyanamide, amine protonated
606	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
607	CH₃CH₂NH₂	Ethylamine
608	Li₂O	dilithium oxide	¹Σ_g	D_∞h
609	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
610	Li₂S	dilithium sulfide	¹A₁	C_2v
611	Na₂O	disodium monoxide	¹Σ_g	Linear
612	Na₂O	disodium monoxide	¹A₁	C_2v
613	Na₂S	Sodium sulfide
614	Na₂S	Sodium sulfide
615	LiO₂	Lithium dioxide
616	NaO₂	Sodium superoxide
617	CCO	Dicarbon monoxide	³Σ	C_∞v
618	CCO	Dicarbon monoxide	¹Π	C_∞v
619	NCO	isocyanato radical	²Π	C_∞v
620	N₂O	Nitrous oxide	¹Σ	C_∞v
621	N₂O^-	Nitrous oxide anion	²A^'	C_s
622	NNS	Nitrogen sulfide	¹Σ	C_∞v
623	CO₂	Carbon dioxide	¹Σ_g	D_∞h
624	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
625	OCS	Carbonyl sulfide	¹Σ	C_∞v
626	CS₂	Carbon disulfide	¹Σ_g	D_∞h
627	CS₂^-	Carbon disulfide anion	²A₁	C_2v
628	TiO₂	Titanium dioxide	¹A₁	C_2v
629	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
630	OCSe	Carbonyl selenide	¹Σ	C_∞v
631	SCSe	Carbon sulfide selenide
632	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
633	NO₂	Nitrogen dioxide	²A₁	C_2v
634	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
635	NSO	sulfinyl amidogen
636	SNO	Nitrogen oxide sulfide
637	O₃	Ozone	¹A₁	C_s
638	SO₂	Sulfur dioxide	¹A₁	C_2v
639	SSO	Disulfur monoxide	¹A^'	C_s
640	S₃	Sulfur trimer	¹A₁	C_2v
641	S₃	Sulfur trimer
642	S₃⁺	Sulfur trimer cation	²B₂	C_2v
643	SeO₂	Selenium dioxide	¹A₁	C_2v
644	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
645	HCCO	ketenyl radical	²Π	C_∞v
646	HCCO	ketenyl radical	²A^"	C_s
647	HCNO	fulminic acid	¹Σ	C_∞v
648	HCOO	formate neutral radical	²A^'	C_s
649	HOCO	Hydrocarboxyl radical	¹A^'	cis
650	HOCO	Hydrocarboxyl radical	¹A^'	trans
651	O₃H⁺	protonated ozone	¹A^'	C_s
652	O₃H⁺	protonated ozone
653	C₂H₂O	Oxirene	¹A₁	C_2v
654	CH₂CO	Ketene	¹A₁	C_2v
655	CH₂CS	Thioketene
656	Be(OH)₂	Beryllium hydroxide
657	NH₂NO	Nitrosamide	¹A	C₁
658	H₂COO	Dioxymethyl radical	²A^'	C_s
659	H₂COO⁺	dioxymethyl cation	²A^'	C_s
660	HCOOH	Formic acid	¹A^'	C_s
661	HCOOH	Formic acid
662	H₂O₃	Hydrogen trioxide	¹A	C₂
663	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
664	BH₃CO	Borane carbonyl	¹A₁	C_3v
665	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
666	CH₂COH⁺	ketene, protonated
667	CHONH₂	formamide	¹A^'	Planar
668	CHONH₂	formamide	¹A	Non-Planar
669	CNOH₃	1,2-oxaziridine	¹A	C₁
670	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
671	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
672	NHCHSH	Methanimidothioic acid
673	C₂H₄O	Ethylene oxide	¹A₁	C_2v
674	C₂H₄O⁺	ethylene oxide cation
675	CH₃CHO	Acetaldehyde	¹A^'	C_s
676	CH₃CHO⁺	acetaldehyde cation
677	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
678	C₂H₄S	Thiirane	¹A₁	C_2v
679	CH₂CHSH	Ethenethiol
680	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
681	NH₂CHOH⁺	Formamide, O-protonated
682	CH₃SSH	Hydrogen methyl disulfide
683	HSCH₂SH	Methanedithiol
684	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
685	CH₃CH₂SH	ethanethiol	¹A^'	C_s
686	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
687	CH₃SCH₃⁺	dimethyl sulfide cation
688	CNF	iso cyanogen fluoride	¹Σ	C_∞v
689	BrCN	Cyanogen bromide	¹Σ	C_∞v
690	FBO	Boron monofluoride monoxide
691	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
692	BeBr₂	Beryllium bromide
693	FCO	Carbonyl fluoride	²A^'	C_s
694	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
695	ClCO	carbonyl monochloride	²A^'	C_s
696	BF₂	Boron difluoride radical	²A₁	C_2v
697	FNO	Nitrosyl fluoride	¹A^'	C_s
698	ClNO	Nitrosyl chloride	¹A^'	C_s
699	FNS	Thionitrosyl fluoride	¹A^'	C_s
700	FSN	Thiazyl fluoride	¹A^'	C_s
701	OPCl	Phosphorus oxychloride
702	CF₂	Difluoromethylene	¹A₁	D_∞h
703	CFCl	chlorofluoromethylene	¹A^'	C_s
704	SiF₂	Silicon difluoride	¹A₁	C_2v
705	GeF₂	Germanium difluoride	¹A₁	C_2v
706	GeCl₂	Germanium dichloride	¹A₁	C_2v
707	FOO⁺	Fluorine dioxide cation
708	OClO	Chlorine dioxide	²B₁	D_∞h
709	OClO^-	Chlorine dioxide anion	¹A^'	C_s
710	ClSO	Sulfur chloride oxide	²A^"	C_s
711	BrOO	Bromine dioxide
712	PF₂	Phosphorus difluoride
713	PF₂⁺	Phosphorus difluoride cation
714	FClO	chlorosyl fluoride	¹A^'	C_s
715	ClOF	Chlorine hypofluorite	¹A^'	C_s
716	SF₂	sulfur difluoride	¹A₁	C_2v
717	SF₂^-	sulfur difluoride anion	²A^'	C_s
718	SF₂^-	sulfur difluoride anion	²Π	D_∞h
719	SCl₂	Sulfur dichloride	¹A₁	C_2v
720	SeF₂	Selenium difluoride
721	SeCl₂	Selenium Dichloride
722	SBr₂	Sulfur dibromide
723	SeBr₂	Selenium dibromide
724	Br₃^-	tribromide anion
725	SFCl	Sulfur chloride fluoride
726	HCCF	Fluoroacetylene	¹Σ	C_∞v
727	HFCO⁺	formyl fluoride cation	²A^'	C_s
728	CHF₂	difluoromethyl radical	²A	C_s
729	CHF₂⁺	difluoromethyl cation
730	CHFCl	Chlorofluoromethyl radical
731	CHFCl⁺	Chlorofluoromethyl cation
732	CHCl₂⁺	dichloromethyl cation
733	NHF₂	difluoramine
734	NHCl₂	dichloroamine
735	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
736	SiH₂F₂	difluorosilane
737	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
738	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
739	CH₂Br₂	dibromomethane	¹A₁	C_2v
740	CH₃MgBr	Methyl Magnesium Bromide
741	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
742	CH₂FOH	fluoromethanol
743	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
744	C₄	Carbon tetramer	³Σ_g	D_∞h
745	C₄	Carbon tetramer
746	C₄H₄	cyclobutadiene	¹A_g	D_2h
747	C₄H₄	Tetrahedrane
748	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
749	Li₃N	trilithium nitride	¹A^'	D_3h
750	C₂N₂	Cyanogen	¹Σ_g	D_∞h
751	As₄	Arsenic tetramer	¹A₁	T_d
752	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
753	H₂CNCN	cyanamide, methylene
754	HNCCNH	Ethenediimine
755	CH₇N₃	triaminomethane
756	N(SiH₃)₃	trisilylamine
757	Na₂O₂	disodium dioxide
758	C₃O	Tricarbon monoxide	¹Σ	C_∞v
759	ONNO	NO dimer	¹A_g	trans C2H
760	ONNO	NO dimer	¹A₁	cis C2V
761	S₂N₂	Disulfur dinitride	¹A_G	D_2h
762	NO₃^-	nitrate anion	¹A₁^'	D_3h
763	SO₃	Sulfur trioxide	¹A₁^'	D_3h
764	SO₃^--	Sulfate dianion
765	S₄	Sulfur tetramer
766	S₄	Sulfur tetramer
767	S₄	Sulfur tetramer
768	HNO₃	Nitric acid	¹A^'	C_s
769	C₃H₂O	Propadienal
770	C₃H₂O	Propadienal
771	C₂H₂O₂	Ethanedial	¹A_g	C_2h
772	C₂H₃NO	Nitrosoethylene
773	CH₃NO₂	Methane, nitro-	¹A^'	C_s
774	H₃AlO₃	Aluminum hydroxide
775	CH₂CHCHO	Acrolein	¹A^'	C_s
776	CH₂CHCHO	Acrolein
777	NH₂CONH₂	Urea	¹A₁	C_2v
778	CH₃COCH₂	Acetonyl radical	²A^"	C_s
779	CH₃CH₂CHO	Propanal	¹A^'	C_s
780	Li₂F₂	Lithium fluoride dimer
781	CF₂O	Carbonic difluoride	¹A₁	C_2v
782	CF₂O⁺	Carbonic difluoride cation
783	Cl₂CS	Thiophosgene	¹A₁	C_2v
784	BF₃	Borane, trifluoro-	¹A^'	D_3h
785	BF₃⁺	boron trifluoride cation
786	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
787	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
788	BCl₃⁺	Boron Trichloride cation
789	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
790	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
791	CF₂Cl	difluorochloromethyl radical
792	CFCl₂	dichlorofluoromethyl radical
793	ClO₂F	Chloryl fluoride	¹A^'	C_s
794	SSCl₂	Thiothionyl chloride
795	NF₃	Nitrogen trifluoride	¹A₁	C_3v
796	NCl₃	nitrogen trichloride	¹A₁	C_3v
797	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
798	SF₃	Sulfur trifluoride	²A^'	C_s
799	HClO₃	Chloric Acid	¹A^'	C_s
800	HClO₃	Chloric Acid	¹A	C₁
801	CHF₃	Methane, trifluoro-	¹A₁	C_3v
802	SiHF₃	trifluorosilane
803	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
804	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
805	AsF₃H⁺	Arsenic trifluoride, protonated
806	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
807	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
808	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
809	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
810	CH₂CHCH₂F	Allyl Fluoride
811	CH₂CHCH₂F	Allyl Fluoride
812	CH₃CHCHF	trans-1-Fluoro-1-propene
813	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
814	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
815	B₂O₃	diboron trioxide
816	B₂O₃	diboron trioxide
817	C₃H₃NO	Isoxazole	¹A^'	C_s
818	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
819	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
820	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
821	CH₂ClCCCl	1,3-dichloropropyne
822	CHCl₂CCH	3,3-dichloropropyne
823	C₂H₂N₂O	Furazan
824	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
825	C₃H₂O₃	vinylene carbonate
826	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
827	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
828	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
829	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
830	C₆H₁₂O	Oxepane
831	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
832	C₆H₅CHO	benzaldehyde	¹A^'	C_s
833	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)

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	He₂⁺	helium diatomic cation	he2+
11	Li⁺	Lithium atom cation	li+
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K	Potassium atom	k
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH^-	lithium hydride anion	lih-
21	NaH^-	sodium hydride anion	nah-
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Mg^-	Magnesium atom anion	mg-
27	Ca	Calcium atom	ca
28	Ca^-	Calcium atom anion	ca-
29	Ca⁺	Calcium atom cation	ca+
30	Zn	Zinc atom	zn
31	Zn^-	Zinc atom anion	zn-
32	Zn⁺	Zinc atom cation	zn+
33	BeH^-	berylium monohydride anion	beh-
34	BeH⁺	beryllium monohydride cation	beh+
35	MgH^-	magnesium monohydride anion	mgh-
36	MgH⁺	magnesium monohydride cation	mgh+
37	ZnH	Zinc monohydride	znh
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	ScH⁺	Scandium monohydride cation	sch+
47	BH₂	boron dihydride	bh2
48	AlH₂	aluminum dihydride	alh2
49	AlH₂^-	aluminum dihydride anion	alh2-
50	AlH₂⁺	aluminum dihydride cation	alh2+
51	BH₃^-	boron trihydride anion	bh3-
52	AlH₃⁺	aluminum trihydride cation	alh3+
53	AlH₄^-	Aluminum tetrahydride anion	alh4-
54	C^-	Carbon atom anion	c-
55	Ti	Titanium atom	ti
56	Ti^-	Titanium atom anion	ti-
57	Ti⁺	Titanium atom cation	ti+
58	Sn	Tin atom	sn
59	Sn⁺	Tin cation	sn+
60	CH^-	methylidyne anion	ch-
61	CH⁺	Methylidyne cation	ch+
62	SiH₂	silicon dihydride	sih2
63	SiH₂^-	silicon dihydride anion	sih2-
64	SiH₂⁺	silicon dihydride cation	sih2+
65	SiH₃^-	Silyl anion	sih3-
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	SbH	Antimony monohydride	sbh
79	ND₂	Amidogen-d2	nd2
80	NH₂^-	amino anion	nh2-
81	PH₂	Phosphino radical	ph2
82	PH₂^-	Phosphino anion	ph2-
83	PH₂⁺	Phosphino cation	ph2+
84	AsH₂	Arsenic dihydride	ash2
85	ND₃	Ammonia-d3	nd3
86	AsH₃	Arsine	ash3
87	SbH₃	Stibine	sbh3
88	O^-	Oxygen atom anion	o-
89	Cr	Chromium atom	cr
90	Te	Tellurium atom	te
91	Te⁺	Tellurium atom cation	te+
92	DO	Hydroxyl-d	od
93	DS	Mercapto-d	ds
94	CrH	Chromium hydride	crh
95	TeH	Telluryl radical	teh
96	D₂O	Deuterium oxide	d2o
97	D₂S	Hydrogen sulfide-d2	d2s
98	H₂Te	Hydrogen Telluride	h2te
99	Mn	Manganese atom	mn
100	I	Iodine atom	iodine
101	I^-	Iodine atom anion	iodine-
102	I⁺	Iodine atom cation	iodine+
103	DF	Hydrofluoric acid-d	df
104	DCl	Hydrochloric acid-d	dcl
105	HI	Hydrogen iodide	hi
106	HI⁺	Hydrogen iodide cation	hi+
107	H₂F⁺	dihydrogen fluoride cation	h2f+
108	H₂I⁺	Iodonium	h2i+
109	Ne^-	Neon atom anion	ne-
110	Ar^-	Argon atom anion	ar-
111	Ar⁺	Argon atom cation	ar+
112	Fe	Iron atom	fe
113	Xe	Xenon atom	xe
114	NeH⁺	neon hydrogen cation	neh+
115	XeH⁺	Xenon, protonated	xeh+
116	Co	Cobalt atom	cobalt
117	Ni	Nickel atom	ni
118	Li₂^-	lithium diatomic anion	li2-
119	Li₂⁺	lithium diatomic cation	li2+
120	NaLi^-	lithium sodium anion	lina-
121	NaLi⁺	lithium sodium cation	lina+
122	LiK	Lithium Potassium	lik
123	NaK	Sodium Potassium	nak
124	NaK⁺	Sodium Potassium diatomic cation	nak+
125	K₂	Potassium diatomic	k2
126	Cu₂	Copper diatomic	cu2
127	LiBe	Lithium Beryllium	libe
128	LiMg	Lithium magnesium	limg
129	NaBe	Sodium Beryllium	nabe
130	NaMg	Sodium Magnesium	namg
131	Be₂^-	Beryllium diatomic anion	be2-
132	Be₂⁺	Beryllium diatomic cation	be2+
133	Mg₂^-	magnesium diatomic anion	mg2-
134	Mg₂⁺	magnesium diatomic cation	mg2+
135	B₂^-	Boron diatomic anion	b2-
136	Al₂	Aluminum diatomic	al2
137	Al₂^-	aluminum diatomic anion	al2-
138	Al₂⁺	aluminum diatomic cation	al2+
139	BGa	Boron Gallium	bga
140	BC^-	boron monocarbide anion	bc-
141	BC⁺	boron monocarbide cation	bc+
142	C₂^-	carbon diatomic anion	c2-
143	SiC^-	silicon monocarbide anion	sic-
144	SiC⁺	silicon monocarbide cation	sic+
145	Si₂	Silicon diatomic	si2
146	Si₂^-	silcon diatomic anion	si2-
147	Si₂⁺	silcon diatomic cation	si2+
148	Ge₂	Germanium diatomic	ge2
149	C₂H⁺	Ethynyl cation	c2h+
150	ZnCH₂	Zinc methylene	znch2
151	CCH₂	vinylidene	vinylidene
152	CuCH₃	monomethyl copper	cuch3
153	ZnCH₃	Zinc monomethyl	znch3
154	C₂H₄^-	Ethylene anion	c2h4-
155	CH₃CH	methylmethylene	ch3ch
156	CH₂SiH₂	silaethylene	ch2sih2
157	C₂H₅⁺	Ethyl cation	c2h5+
158	C₂H₆⁺	ethane cation	c2h6+
159	CH₃SiH₃	methyl silane	ch3sih3
160	GeH₃CH₃	methyl germane	geh3ch3
161	C₂H₇⁺	Ethane, protonated	c2h7+
162	LiN⁺	Lithium Nitride cation	lin+
163	BeN^-	Beryllium mononitride anion	ben-
164	BN^-	boron nitride anion	bn-
165	AlN^-	aluminum mononitride anion	aln-
166	AlN⁺	aluminum mononitride cation	aln+
167	GaP	Gallium monophosphide	gap
168	BN⁺	boron nitride cation	bn+
169	AlN	Aluminum nitride	aln
170	CN⁺	Cyano cation	cn+
171	CP	Carbon monophosphide	cp
172	CP^-	carbon monophosphide anion	cp-
173	CP⁺	carbon monophosphide cation	cp+
174	SiN	Silicon nitride	sin
175	SiN^-	silicon mononitride anion	sin-
176	SiN⁺	silicon mononitride cation	sin+
177	SiP^-	Silicon monophosphide anion	sip-
178	SiP⁺	Silicon monophosphide cation	sip+
179	TiN	Titanium mononitride	tin
180	PN^-	phosphorus nitride anion	pn-
181	PN⁺	phosphorus nitride cation	pn+
182	P₂^-	phosphorus diatomic anion	p2-
183	P₂⁺	phosphorus diatomic cation	p2+
184	SbN	Antimony nitride	sbn
185	As₂	Arsenic diatomic	as2
186	HNB	hydrogen nitrogen boron	hnb
187	HNC	hydrogen isocyanide	hnc
188	HCN^-	Hydrogen cyanide anion	hcn-
189	HCP	Phosphaethyne	hcp
190	NNH	Dinitrogen monohydride	nnh
191	HPO	Hydrogen phosphorus oxide	hpo
192	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
193	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
194	H₂CN⁺	hydrocyanonium cation	h2cn+
195	HCNH⁺	N-protonated HCN	hcnh+
196	P₂H₄	Diphosphine	p2h4
197	CH₃PH₂	Methyl phosphine	ch3ph2
198	CH₃NH₃⁺	protonated methylamine	ch3nh3+
199	LiO^-	lithium oxide anion	lio-
200	LiO⁺	lithium oxide cation	lio+
201	NaO^-	sodium oxide anion	nao-
202	NaO⁺	sodium oxide cation	nao+
203	KO	Potassium monoxide	ko
204	KO⁺	Potassium monoxide cation	ko+
205	CuO	Copper Monoxide	cuo
206	BeO^-	Beryllium monoxide anion	beo-
207	BeS	beryllium sulfide	bes
208	MgO	magnesium oxide	mgo
209	MgO^-	magnesium oxide anion	mgo-
210	MgO⁺	magnesium oxide cation	mgo+
211	MgS	magnesium sulfide	mgs
212	MgS^-	magnesium sulfide anion	mgs-
213	MgS⁺	magnesium sulfide cation	mgs+
214	CaS	Calcium sulfide	cas
215	ZnO	zinc monoxide	zno
216	ZnS	Zinc sulfide	zns
217	BeS^-	Beryllium monosulfide anion	bes-
218	BeS⁺	Beryllium monosulfide cation	bes+
219	BO^-	boron monoxide anion	bo-
220	AlO	Aluminum monoxide	alo
221	AlO^-	Aluminum monoxide anion	alo-
222	AlO⁺	aluminum monoxide cation	alo+
223	BS	boron sulfide	bs
224	BS^-	boron monosulfide anion	bs-
225	BS⁺	boron monosulfide cation	bs+
226	AlS	Aluminum sulfide	als
227	AlS^-	aluminum monosulfide anion	als-
228	AlS⁺	aluminum monosulfide cation	als+
229	BO⁺	boron monoxide cation	bo+
230	CS	carbon monosulfide	cs
231	CS^-	carbon monosulfide anion	cs-
232	CS⁺	carbon monosulfide cation	cs+
233	SiO^-	silicon monoxide anion	sio-
234	SiO⁺	silicon monoxide cation	sio+
235	SiS^-	silicon monosulfide anion	sis-
236	SiS⁺	silicon monosulfide cation	sis+
237	CSe^-	Carbon monoselenide anion	cse-
238	CSe⁺	Carbon monoselenide cation	cse+
239	NS⁺	nitrogen sulfide cation	ns+
240	PO^-	phosphorus monoxide anion	po-
241	PO⁺	phosphorus monoxide cation	po+
242	PS^-	phosphorus monosulfide anion	ps-
243	PS⁺	phosphorus monosulfide cation	ps+
244	AsO	Arsenic monoxide	aso
245	SO^-	sulfur monoxide anion	so-
246	S₂^-	sulfur diatomic anion	s2-
247	S₂⁺	sulfur diatomic cation	s2+
248	SeO^-	selenium monoxide anion	seo-
249	SeO⁺	selenium monoxide cation	seo+
250	SeS	Selenium monosulfide	ses
251	SeS^-	selenium monosulfide anion	ses-
252	SeS⁺	selenium monosulfide cation	ses+
253	TeO	Tellurium monoxide	teo
254	Se₂^-	selenium diatomic anion	se2-
255	Se₂⁺	selenium diatomic cation	se2+
256	Te₂	Tellurium diatomic	te2
257	NaOH	sodium hydroxide	naoh
258	KOH	Potassium hydroxide	koh
259	MgOH	magnesium hydroxide	mgoh
260	CaOH	Calcium monohydroxide	caoh
261	HCS	Thioformyl radical	hcs
262	HCS^-	Thioformyl anion	hcs-
263	HCS⁺	Thioformyl cation	hcs+
264	HNO^-	Nitrosyl hydride anion	hno-
265	HNS	Sulfur imide	hns
266	HNS^-	Sulfur imide anion	hns-
267	HO₂^-	Hydroperoxy anion	ho2-
268	CH₃O	Methoxy radical	ch3o
269	CH₃S	thiomethoxy	ch3s
270	NH₃S	sulfidoazane	nh3s
271	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
272	CH₃SeH	Methane selenol	ch3seh
273	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
274	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
275	H₂ONH₃	Water Ammonia Dimer	h2onh3
276	LiCl^-	lithium chloride anion	licl-
277	LiCl⁺	lithium chloride cation	licl+
278	NaF^-	sodium fluoride anion	naf-
279	KF	Potassium Fluoride	kf
280	NaCl^-	sodium chloride anion	nacl-
281	NaCl⁺	sodium chloride cation	nacl+
282	KCl	Potassium Chloride	kcl
283	CuF	Copper monofluoride	cuf
284	LiBr^-	lithium bromide anion	libr-
285	LiBr⁺	lithium bromide cation	libr+
286	CuCl	Copper monochloride	cucl
287	NaBr	Sodium Bromide	nabr
288	NaBr^-	sodium bromide anion	nabr-
289	NaBr⁺	sodium bromide cation	nabr+
290	KBr	Potassium Bromide	kbr
291	LiI	Lithium Iodide	lii
292	NaI	Sodium Iodide	nai
293	KI	Potassium Iodide	ki
294	LiF^-	lithium fluoride anion	lif-
295	BeF	Beryllium monofluoride	bef
296	BeF⁺	Beryllium monofluoride cation	bef+
297	BeCl	beryllium monochloride	becl
298	MgF	Magnesium monofluoride	mgf
299	MgF^-	magnesium fluoride anion	mgf-
300	CaF	Calcium monofluoride	caf
301	MgCl	magnesium monochloride	mgcl
302	MgCl^-	magnesium monochloride anion	mgcl-
303	MgCl⁺	magnesium monochloride cation	mgcl+
304	CaCl	calcium monochloride	cacl
305	TiCl	Titanium Monochloride	ticl
306	ZnF^-	Zinc monofluoride anion	znf-
307	ZnF⁺	Zinc monofluoride cation	znf+
308	ZnCl	Zinc monochloride	zncl
309	BeCl^-	beryllium monochloride anion	becl-
310	BeCl⁺	beryllium monochloride cation	becl+
311	BF^-	Boron monofluoride anion	bf-
312	BF⁺	Boron monofluoride cation	bf+
313	AlF^-	Aluminum monofluoride anion	alf-
314	AlF⁺	Aluminum monofluoride cation	alf+
315	BCl	boron monochloride	bcl
316	BCl^-	boron monochloride anion	bcl-
317	BCl⁺	boron monochloride cation	bcl+
318	AlCl^-	aluminum monochloride anion	alcl-
319	AlCl⁺	aluminum monochloride cation	alcl+
320	AlI	Aluminum monoiodide	ali
321	CF^-	carbon monofluoride anion	cf-
322	CF⁺	carbon monofluoride cation	cf+
323	CCl	carbon monochloride	ccl
324	CCl^-	carbon monochloride anion	ccl-
325	CCl⁺	carbon monochloride cation	ccl+
326	SiCl^-	silicon monochloride anion	sicl-
327	SiCl⁺	silicon monochloride cation	sicl+
328	NF	nitrogen fluoride	nf
329	NF^-	nitrogen monofluorine anion	nf-
330	NF⁺	nitrogen monofluoirde cation	nf+
331	NCl^-	nitrogen monochloride anion	ncl-
332	NCl⁺	nitrogen monochloride cation	ncl+
333	PF	phosphorus monofluoride	pf
334	PF^-	phosphorus monofluoride anion	pf-
335	PF⁺	phosphorus monofluoride cation	pf+
336	PCl	phosphorus chloride	pcl
337	PCl^-	phosphorus monochloride anion	pcl-
338	PCl⁺	phosphorus monochloride cation	pcl+
339	SbF	Antimony monofluoride	sbf
340	SbCl	Antimony monochloride	sbcl
341	FO^-	flourine oxide anion	fo-
342	FO⁺	fluorine monoxide cation	fo+
343	ClO^-	chlorine monoxide anion	clo-
344	SF^-	sulfur monofluoride anion	sf-
345	SCl^-	sulfur monochloride anion	scl-
346	IO	Iodine monoxide	io
347	ClF^-	clorine monofluoride anion	clf-
348	BrF^-	bromine fluoride anion	brf-
349	BrF⁺	bromine fluoride cation	brf+
350	BrCl^-	bromine chloride anion	brcl-
351	BrCl⁺	bromine chloride cation	brcl+
352	IF	Iodine monofluoride	if
353	ICl	Iodine monochloride	icl
354	IBr	Iodine monobromide	ibr
355	I₂	Iodine diatomic	i2
356	I₂⁺	Iodine diatomic cation	i2+
357	CHBr	bromomethylene	chbr
358	DOCl	Hypochlorous acid-d	docl
359	HOI	Hypoiodous acid	hoi
360	FHF	Hydrogen difluoride	fhf
361	FHF^-	Hydrogen difluoride anion	fhf-
362	NH₂F	monofluoroamine	nh2f
363	H₂F₂	Hydrogen fluoride dimer	h2f2
364	SiH₃Br	bromosilane	sih3br
365	CH₃I	methyl iodide	ch3i
366	SiH₃I	Silyl Iodide	sih3i
367	Ne₂	Neon diatomic	ne2
368	C₃⁺	carbon trimer cation	c3+
369	C₃H₃	cyclopropenyl radical	cpr
370	C₃H₃	Propargyl radical	propargyl
371	C₃H₃^-	Propargyl anion	c3h3-
372	C₃H₃⁺	cyclopropenyl cation	cpr+
373	C₃H₃⁺	Propargyl cation	c3h3+
374	C₃H₅⁺	Allyl cation	allyl+
375	CH₃CHCH	1-propenyl radical	ch3chch
376	Zn(CH₃)₂	dimethyl zinc	dmz
377	C₃H₆	Cyclopropane	c3h6
378	SiH₂(CH₃)₂	dimethylsilane	dms
379	KCN	Potassium cyanide	kcn
380	CuCN	Copper cyanide	cucn
381	N₃^-	azide anion	n3-
382	HCCN	cyanomethylene	hccn
383	HCNN	diazomethyl radical	hcnn
384	CH₂N₂	diazirine	ch2n2
385	CH₂NN	diazomethane	ch2nn
386	NH₂CN	cyanamide	cyanamide
387	CH₃CN^-	acetonitrile anion	ch3cn-
388	CH₃CN⁺	Acetonitrile cation	ch3cn+
389	CH₃NC	methyl isocyanide	ch3nc
390	CHNCH₂	2H-Azirine	c157164
391	CHNHCH	1H-Azirine	chnhch
392	H₂CCNH	Ethenimine	ch2cnh
393	H₂CNCH	methyleneaminomethylene	ch2nch
394	HCCNH₂	Ethynamine	hccnh2
395	NCNH₃⁺	Cyanamide, protonated	ncnh3+
396	CH₂CHNH	vinylazine	ch2chnh
397	CH₃CHN	methylmethaniminyl radical	ch3chn
398	NHCHNH₂	aminomethanimine	cn2h4
399	C₂H₅N	Aziridine	c2h5n
400	CH₂CHNH₂	aminoethene	aminoethene
401	CH₂NCH₃	N-methylmethanimine	nmm
402	CH₃CHNH	ethanimine	ethanimine
403	NH₂BHNH₂	diaminoborane	nh2bhnh2
404	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
405	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
406	CH₃NHCH₃	Dimethylamine	ch3nhch3
407	CH₃PHCH₃	dimethylphosphine	ch3phch3
408	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
409	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
410	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
411	Li₂O⁺	dilithium oxide cation	li2o+
412	CNO^-	fulminate	cno-
413	NCO^-	cyanate	nco-
414	SCN	thiocyanato radical	scn
415	SCN^-	thiocyanide anion	scn-
416	BO₂	Boron dioxide	bo2
417	BO₂^-	Boron dioxide anion	bo2-
418	BO₂⁺	Boron dioxide cation	bo2+
419	N₂O⁺	Nitrous oxide cation	n2o+
420	PPO	Phosphorus oxide phosphide	ppo
421	CO₂^-	Carbon dioxide anion	co2-
422	OCS⁺	Carbonyl sulfide cation	cos+
423	SiO₂	silicon dioxide	sio2
424	CS₂⁺	Carbon disulfide cation	cs2+
425	SiS₂	Silicon disulfide	sis2
426	CSe₂	Carbon diselenide	cse2
427	SCTe	Carbon sulfide Telluride	scte
428	NO₂^-	Nitrogen dioxide anion	no2-
429	PO₂	Phosphorus dioxide	po2
430	PO₂^-	Phosphorus dioxide anion	po2-
431	PO₂⁺	Phosphorus dioxide cation	po2+
432	AsO₂	Aresenic dioxide	aso2
433	O₃^-	Ozone anion	o3-
434	O₃⁺	Ozone cation	o3+
435	SO₂^-	Sulfur dioxide anion	so2-
436	SO₂⁺	Sulfur dioxide cation	so2+
437	S₃^-	Sulfur trimer anion	s3-
438	TeO₂	Tellurium Dioxide	teo2
439	CS₂H⁺	Carbon disulfide, protonated	cs2h+
440	HNCO	Isocyanic acid	hnco
441	HOCN	cyanic acid	hocn
442	HNCS	Isothiocyanic acid	hncs
443	HSCN	thiocyanic acid	hscn
444	HCO₂^-	formate anion	hco2-
445	HNNO	nitrosoazane	hnno
446	HNNO⁺	Nitrous oxide, N-protonated	hnno+
447	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
448	HOCO⁺	Hydrocarboxyl cation	hoco+
449	HNO₂	Nitrous acid	hno2
450	HNO₂⁺	nitrous acid cation	hno2+
451	SO₂H⁺	protonated sulfur dioxide	so2h+
452	CH₂CO⁺	Ketene cation	ch2co+
453	HCCOH	ethynol	hccoh
454	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
455	CH₂O₂	Dioxirane	diox
456	HSSSH	trisulfane	hsssh
457	NaOCH₃	Sodium methoxide	naoch3
458	CH₂CHO	Vinyloxy radical	ch2cho
459	CH₃CO	Acetyl radical	ch3co
460	CH₃CO^-	Acetyl anion	ch3co-
461	CH₃CO⁺	acetyl cation	ch3co+
462	CH₂NOH	formaldoxime	ch2noh
463	CH₃NO	nitrosomethane	ch3no
464	CHSNH₂	thioformamide	chsnh2
465	CH₂OOH	CH2OOH radical	ch2ooh
466	CH₃OO	methylperoxy radical	ch3oo
467	CH₃OO^-	methylperoxy anion	ch3oo-
468	CH₃OO⁺	methylperoxy cation	ch3oo+
469	CH₂CHOH	ethenol	ch2choh
470	CH₃CHS	Thioacetaldehyde	ch3chs
471	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
472	CH₂(OH)₂	methanediol	ch2o2h2
473	CH₃OOH	Methyl peroxide	ch3ooh
474	H₂OH₂CO	water formaldehyde dimer	h2oh2co
475	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
476	CH₃CH₂O	Ethoxy radical	ethoxy
477	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
478	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
479	CH₃OCH₂	methoxymethyl radical	ch3och2
480	NH₂CH₂OH	aminomethanol	nh2ch2oh
481	CH₃CH₂OH	Ethanol	etoh
482	CH₃OCH₃	Dimethyl ether	meome
483	CH₃SeCH₃	dimethylselenide	dmse
484	CH₃OHH₂O	methanol water dimer	ch3ohh2o
485	H₂OCH₃OH	water methanol dimer	h2och3oh
486	CuF₂	Copper difluoride	cuf2
487	ZnF₂	Zinc difluoride	znf2
488	FCN	Cyanogen fluoride	fcn
489	ClCN	chlorocyanogen	clcn
490	ICN	Cyanogen iodide	icn
491	BeF₂	Beryllium fluoride	bef2
492	BeCl₂	Beryllium chloride	becl2
493	MgCl₂	Magnesium dichloride	mgcl2
494	CaCl₂	Calcium Chloride	cacl2
495	ZnCl₂	Zinc dichloride	zncl2
496	CaBr₂	Calcium dibromide	cabr2
497	CaF₂	Calcium difluoride	caf2
498	BrNO	Nitrosyl bromide	brno
499	INO	Nitrosyl iodide	ino
500	CF₂^-	Difluoromethylene anion	cf2-
501	CF₂⁺	Difluoromethylene cation	cf2+
502	SiF₂⁺	Silicon difluoride cation	sif2+
503	CCl₂	dichloromethylene	ccl2
504	CCl₂^-	dichloromethylene anion	ccl2-
505	CCl₂⁺	dichloromethylene cation	ccl2+
506	SiCl₂	Dichlorosilylene	sicl2
507	CBr₂	dibromomethylene	cbr2
508	FOO	Dioxygen monofluoride radical	foo
509	ClOO	chloroperoxy radical	cloo
510	ClOO⁺	chloroperoxy cation	cloo+
511	OClO⁺	Chlorine dioxide cation	oclo+
512	ClS₂	Sulfur chloride	cls2
513	OBrO	Bromine dioxide radical	obro
514	NF₂	Difluoroamino radical	nf2
515	NF₂⁺	Difluoroamino cation	nf2+
516	F₂O	Difluorine monoxide	f2o
517	SF₂⁺	sulfur difluoride cation	sf2+
518	Cl₂O	Dichlorine monoxide	cl2o
519	BrOCl	Bromine hypochlorite	brocl
520	BrOBr	Bromine oxide	brobr
521	F₃^-	trifluoride anion	f3-
522	Cl₃^-	trichloride anion	cl3-
523	I₃^-	triiodide	i3-
524	HCCF⁺	fluoroacetylene cation	hccf+
525	HCCCl	Chloroacetylene	hcccl
526	HCCBr	bromoacetylene	hccbr
527	HFCO	formyl fluoride	hfco
528	COHCl	Formyl chloride	cohcl
529	COHBr	Formyl bromide	cohbr
530	BHF₂	Difluoroborane	bhf2
531	BHCl₂	Borane, dichloro-	bhcl2
532	CHCl₂	dichloromethyl radical	chcl2
533	CHBr₂	dibromomethyl radical	chbr2
534	HOClO	Chlorous acid	hoclo
535	CH₂FCl	fluorochloromethane	ch2fcl
536	CH₂BrF	Methane, bromofluoro-	ch2fbr
537	CH₂FI	fluoroiodomethane	ch2fi
538	CH₂ClI	chloroiodomethane	ch2cli
539	CH₂BrI	bromoiodomethane	ch2bri
540	CH₂I₂	Diiodomethane	ch2i2
541	SiH₂Cl₂	dichlorosilane	sih2cl2
542	CH₂CHF⁺	fluoroethene cation	ch2chf+
543	C₂H₃Cl	Ethene, chloro-	ch2chcl
544	C₂H₃Br	vinyl bromide	c2h3br
545	C₂H₃I	Vinyl iodide	c2h3i
546	CH₃OCl	methyl hypochlorite	ch3ocl
547	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
548	CHClCH₃	1-chloroethyl radical	chclch3
549	C₂H₅F	fluoroethane	c2h5f
550	CH₃CH₂Cl	Ethyl chloride	c2h5cl
551	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
552	C₂H₅Br	Ethyl bromide	etbr
553	C₂H₅I	Ethyl iodide	c2h5i
554	XeF₂	Xenon difluoride	xef2
555	B₄H₁₀	Tetraborane(10)	b4h10
556	C₄⁺	Carbon tetramer cation	c4+
557	C₄H₂	Diacetylene	c4h2
558	C₄H₂⁺	diacetlyene cation	c4h2+
559	C₂H₃CCH	1-Buten-3-yne	c2h3cch
560	H₂CCCCH₂	Butatriene	h2cccch2
561	C₄H₆	1-Methylcyclopropene	c3100047
562	C₄H₆	Cyclobutene	c822355
563	C₄H₆	Methylenecyclopropane	c6142730
564	CH₂CCHCH₃	1,2-Butadiene	butad12
565	CH₂CHCHCH₂	1,3-Butadiene	c106990
566	CH₃CCCH₃	2-Butyne	c503173
567	CHCCH₂CH₃	1-Butyne	c107006
568	CH₃CHCHCH₂	methylallyl radical	c4h7
569	C₄H₈	methylcyclopropane	mcp
570	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
571	CH₂CHCH₂CH₃	1-Butene	bute1
572	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
573	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
574	B(CH₃)₃	trimethylborane	bme3
575	Al(CH₃)₃	trimethyl aluminum	tma
576	C(CH₃)₃	Tert-butyl radical	tbutyl
577	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
578	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
579	CH₃CH(CH₃)CH₃	Isobutane	isobutane
580	SiH(CH₃)₃	trimethylsilane	trimsi
581	C₂N₂⁺	Cyanogen cation	c2n2+
582	P₄	Phosphorus tetramer	p4
583	HCCCN	Cyanoacetylene	hcccn
584	C₃H₃N	acrylonitrile	ch2chcn
585	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
586	CH₃N₃	methyl azide	ch3n3
587	NH₂CCNH₂	Diaminoacetylene	daa
588	NH₂CH₂CN	Aminoacetonitrile	aan
589	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
590	C₂H₅CN	ethyl cyanide	c2h5cn
591	CH₅N₃	Guanidine	guanidine
592	C₄H₆	Bicyclo[1.1.0]butane	c157335
593	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
594	H₂NCHCHNH₂	diaminoethylene	dae
595	CH₆N₃⁺	guanidinium	ch6n3+
596	C₃H₇N	Cyclopropylamine	cpram
597	C₃H₇N	Azetidine	azet
598	C₄H₈	cyclobutane	cbutane
599	C₂H₈N₂	Ethylenediamine	ethdiam
600	CH₃NHNHCH₃	dimethyl hydrazine	dmh
601	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
602	N(CH₃)₃	Trimethylamine	trimeam
603	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
604	P(CH₃)₃	trimethylphosphine	tmp
605	As(CH₃)₃	trimethyl arsine	tmas
606	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
607	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
608	Li₂O₂	dilithium dioxide	li2o2
609	K₂O₂	dipotassium dioxide	k2o2
610	B₂O₂	Diboron dioxide	b2o2
611	CO₃	Carbon trioxide	co3
612	CO₃^--	carbonate	co3--
613	CS₃^--	Carbonotrithioate	cs3--
614	NO₃	Nitrogen trioxide	no3
615	NO₃⁺	nitrogen trioxide cation	no3+
616	SO₃^-	Sulfur trioxide anion	so3-
617	SO₃⁺	Sulfur trioxide cation	so3+
618	SeO₃	selenium trioxide	seo3
619	TeO₃	Tellurium trioxide	teo3
620	HCO₃^-	bicarbonate anion	hco3-
621	HSO₃	Hydroxysulfonyl radical	hso3
622	NH₂NO₂	nitramide	nh2no2
623	C₂H₂CO	cyclopropenone	c2h2co
624	HCCCHO	2-propynal	hcccho
625	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
626	H₂CO₃	Carbonic acid	h2co3
627	H₂CS₃	thiocarbonic acid	h2cs3
628	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
629	H₂SO₃	Sulfurous acid	h2so3
630	CH₃NCO	methylisocyante	ch3nco
631	HOCH₂CN	cyanomethanol	hoch2cn
632	CH₃COO^-	acetate anion	ch3coo-
633	CH₃ONO	Methyl nitrite	ch3ono
634	NH₂COOH	Carbamic acid	nh2cooh
635	H₃BO₃	Boric acid	h3bo3
636	H₃CO₃⁺	carbonic acid, protonated	h3co3+
637	C₃H₄O	2-Propyn-1-ol	c107197
638	C₃H₄O	allenol	c9000071
639	C₃H₄O	Cyclopropanone	cpone
640	C₃H₄O	Methylketene	c6004440
641	NH₂CONH₂⁺	Urea cation	urea+
642	NH₂CSNH₂	Thiourea	thiourea
643	C₂H₄O₂	1,3-dioxetane	c2h4o2
644	CH₃COOH	Acetic acid	ch3cooh
645	CH₃OCHO	methyl formate	ch3ocho
646	CHOCH₂OH	hydroxy acetaldehyde	haa
647	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
648	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
649	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
650	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
651	HCOOHH₂O	Formic acid water dimer	hcoohh2o
652	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
653	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
654	CH₃C(OH)=NH	Ethaninidic acid	eia
655	CH₃CHNOH	Acetaldoxime	acetaldoxime
656	CH₃CONH₂	Acetamide	acetamide
657	HCONHCH₃	N-methylformamide	nmfa
658	CH₃CSNH₂	Ethanethioamide	ch3csnh2
659	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
660	H₂NCOHNH₂⁺	urea, protonated	ureah+
661	C₂H₅OO	ethylperoxy radical	c2h5oo
662	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
663	C₃H₅OH	Cyclopropanol	cproh
664	C₃H₆O	2-Propen-1-ol	c107186
665	C₃H₆O	Acetone enol	enol
666	C₃H₆O	Oxetane	oxetane
667	C₃H₆O	Propylene oxide	prox
668	CH₃COCH₃	Acetone	acetone
669	CH₃COCH₃^-	acetone anion	ch3coch3-
670	C₃H₆S	Thietane	thietane
671	C₃H₆S	Thiirane, methyl-	methiirane
672	CH₃CSCH₃	Thioacetone	ch3csch3
673	C₂H₆O₂	1,2-Ethanediol	ethdiol
674	CH₃OOCH₃	dimethylperoxide	dmp
675	CH₃SOCH₃	Dimethyl sulfoxide	dmso
676	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
677	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
678	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
679	HOCH₂CH₂NH₂	monoethanolamine	mea
680	C₃H₇OH	1-Propanol	proh
681	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
682	CH₃OC₂H₅	Ethane, methoxy-	etome
683	C₃H₇SH	1-Propanethiol	prsh
684	CH₃CHSHCH₃	2-Propanethiol	isoprsh
685	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
686	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
687	Na₂F₂	Sodium Fluoride Dimer	na2f2
688	Na₂Cl₂	Disodium dichloride	na2cl2
689	C₂F₂	difluoroacetylene	c2f2
690	C₂Cl₂	dichloroacetylene	c2cl2
691	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
692	FNO₂	Nitryl fluoride	fno2
693	FONO	Nitrosyl hypofluorite	fono
694	ClNO₂	Nitryl chloride	clno2
695	ClONO	chlorine nitrite	clono
696	BrONO	Bromine nitrite	brono
697	N₂F₂	(Z)-Difluorodiazene	n2f2_z
698	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
699	COFCl	Carbonic chloride fluoride	cofcl
700	CCl₂O	Phosgene	cl2co
701	COBr₂	Carbonic dibromide	cobr2
702	BF₃^-	Borane, trifluoro- anion	bf3-
703	BClF₂	Chlorodifluoroborane	bclf2
704	AlF₂Cl	Aluminum chloride difluoride	alclf2
705	ScF₃	Scandium trifluoride	ScF3
706	AlFCl₂	Aluminum dichloride fluoride	alcl2f
707	AlCl₃	Aluminum trichloride	alcl3
708	BBr₃	Boron tribromide	bbr3
709	AlBr₃	Aluminum Bromide	albr3
710	ClO₃	Chlorine trioxide	clo3
711	ClO₃^-	chlorate anion	clo3-
712	BrO₃^-	Bromate anion	bro3-
713	CF₃	Trifluoromethyl radical	cf3
714	CF₃^-	Trifluoromethyl anion	cf3-
715	CF₃⁺	Trifluoromethyl cation	cf3+
716	SiF₃	Silicon trifluoride radical	sif3
717	SiF₃⁺	Silicon trifluoride cation	sif3+
718	CCl₃	Trichloromethyl radical	ccl3
719	CCl₃^-	Trichloromethyl anion	ccl3-
720	CCl₃⁺	Trichloromethyl cation	ccl3+
721	SiCl₃	trichlorosilyl radical	sicl3
722	SiCl₃⁺	trichlorosilyl cation	sicl3+
723	CBr₃	tribromomethyl radical	cbr3
724	FOOF	Perfluoroperoxide	foof
725	F₂SO	Thionyl Fluoride	f2so
726	ClOOCl	Dichlorine dioxide	cloocl
727	FSSF	Difluorodisulfane	fssf
728	S₂F₂	Thio-thionyl fluoride	s2f2
729	SOCl₂	thionyl chloride	socl2
730	SeOCl₂	selenium oxychloride	seocl2
731	NF₃^-	Nitrogen trifluoride anion	nf3-
732	NF₃⁺	Nitrogen trifluoride cation	nf3+
733	PF₃	Phosphorus trifluoride	pf3
734	AsF₃	Arsenic trifluoride	asf3
735	PCl₃	Phosphorus trichloride	pcl3
736	SbF₃	Antimony Trifluoride	sbf3
737	AsCl₃	Arsenous trichloride	ascl3
738	SbCl₃	Antimony Trichloride	sbcl3
739	PBr₃	Phosphorus tribromide	pbr3
740	AsBr₃	Arsenic tribromide	asbr3
741	NI₃	Nitrogen triiodide	ni3
742	PI₃	Phosphorus triiodide	pi3
743	ClSSCl	Disulfur dichloride	s2cl2
744	ClF₃	Chlorine trifluoride	clf3
745	BrF₃	Bromine trifluoride	brf3
746	IF₃	iodone trifluoride	if3
747	CHF₂Cl	difluorochloromethane	chf2cl
748	CHFCl₂	fluorodichloromethane	chfcl2
749	CDCl₃	trichloromethane-d	cdcl3
750	CHCl₃	Chloroform	chcl3
751	SiHCl₃	Trichlorosilane	sihcl3
752	CHFClBr	fluorochlorobromomethane	chfclbr
753	CHF₂I	difluoroiodomethane	chf2i
754	CHBr₂F	dibromofluoromethane	chbr2f
755	CHFClI	fluorochloroiodomethane	chfcli
756	CHCl₂I	dichloroiodomethane	chcl2i
757	CHClBr₂	Methane, dibromochloro-	chclbr2
758	CHBr₃	bromoform	chbr3
759	CHI₃	Iodoform	chi3
760	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
761	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
762	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
763	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
764	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
765	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
766	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
767	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
768	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
769	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
770	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
771	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
772	CH₃COF	Acetyl fluoride	ch3cof
773	CH₂ClCHO	chloroacetaldehyde	ch2clcho
774	CH₃COCl	Acetyl Chloride	ch3cocl
775	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
776	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
777	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
778	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
779	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
780	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
781	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
782	CH₂CFCH₃	2-fluoropropene	2fpro
783	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
784	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
785	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
786	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
787	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
788	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
789	CH₂FCH₂CH₃	1-Fluoropropane	prf1
790	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
791	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
792	CH₃CH₂CH₂Br	n-propyl bromide	prbr
793	CH₃CHBrCH₃	i-propyl bromide	iprbr
794	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
795	B₅H₉	pentaborane9	b5h9
796	C₅H₄	pentatetraene	ptrene
797	C₅H₅	cyclopentadienyl radical	c5h5
798	C₅H₅^-	cylopentadienyl anion	c5h5-
799	C₅H₆	1,3-Cyclopentadiene	c542927
800	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
801	C₅H₆	3-Penten-1-yne, (E)-	c2004695
802	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
803	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
804	C₅H₆	Cyclopropylacetylene	c6746947
805	C₅H₆	Propellane	propellane
806	C₅H₇	1,3-pentadienyl radical	pdyl
807	C₅H₇	cyclopentenyl radical	cpyl
808	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
809	C₅H₈	1,2-Pentadiene	c591957
810	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
811	C₅H₈	1,3-Pentadiene, (E)-	c2004708
812	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
813	C₅H₈	1,4-Pentadiene	c591935
814	C₅H₈	1-pentyne	a1pentyne
815	C₅H₈	2,3-Pentadiene	c591968
816	C₅H₈	Bicyclo[1.1.1]pentane	bcp
817	C₅H₈	Cyclobutane, methylene-	c1120565
818	C₅H₈	Cyclopentene	c142290
819	C₅H₈	Ethenylcyclopropane	c693867
820	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
821	C₅H₁₀	1-Butene, 2-methyl-	c563462
822	C₅H₁₀	2-Butene, 2-methyl-	c513359
823	C₅H₁₀	2-Pentene, (E)-	c646048
824	C₅H₁₀	2-Pentene, (Z)-	c627203
825	C₅H₁₀	Cyclopentane	c287923
826	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
827	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
828	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
829	C₅H₁₂	Butane, 2-methyl-	buta2
830	C₅H₁₂	Pentane	pentane
831	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
832	Si(CH₃)₄	tetramethylsilane	tms
833	N₂O₃	Dinitrogen trioxide	n2o3
834	C₃H₂N₂	Malononitrile	c3h2n2
835	CH₂N₄	1H-Tetrazole	1htz
836	C₃H₃N₂	imidazolyl radical	im
837	C₃H₃N₂^-	imidizolyl anion	im-
838	C₂H₃N₃	1H-1,2,4-Triazole	c288880
839	C₄H₄N	pyrrolide radical	c4h4n
840	C₄H₄N^-	pyrrolide anion	c4h4n-
841	C₃H₄N₂	1H-Imidazole	1himidaz
842	C₃H₄N₂	1H-Pyrazole	1hpyraz
843	C₃H₄N₂	2H-Imidazole	imid2h
844	C₃H₄N₂	4H-Imidazole	imid4h
845	C₄H₅N	(E)-2-Butenenitrile	c627269
846	C₄H₅N	(Z)-2-Butenenitrile	c1190767
847	C₄H₅N	2H-pyrrole	pyrrole2
848	C₄H₅N	3H-pyrrole	pyrrole3
849	C₄H₅N	Cyclopropanecarbonitrile	c5500210
850	C₄H₅N	Pyrrole	pyrrole
851	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
852	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
853	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
854	C₄H₆N⁺	pyrrole, protonated	ppyr
855	C₃H₆N₂	3-Aminopropionitrile	c151188
856	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
857	CH₃CH₂CH₂CN	Butanenitrile	c109740
858	C₅H₈	Bicyclo[2.1.0]pentane	c185944
859	C₅H₈	Spiropentane	c157404
860	C₄H₉N	Cyclobutylamine	cbam
861	C₄H₉N	Pyrrolidine	pyrrolidine
862	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
863	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
864	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
865	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
866	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
867	NH(C₂H₅)₂	diethylamine	dea
868	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
869	C₃O₂⁺	Carbon suboxide cation	c3o2+
870	MgCO₃	Magnesium Carbonate	mgco3
871	BeCO₃	Beryllium Carbonate	beco3
872	CaCO₃	Calcium Carbonate	caco3
873	ONONO	Nitrosyl nitrite	onono
874	PO₄^---	phosphate	po4---
875	SO₄^--	sulfate	so4--
876	HOONO₂	peroxy nitric acid	hoono2
877	HSO₄^-	bisulfate anion	hso4-
878	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
879	C₃H₂O₂	Propiolic acid	c3h2o2
880	CHOCOOH	oxo acetic acid	oaa
881	CHOOCHO	diformyl ether	choocho
882	H₂SO₄	Sulfuric acid	h2so4
883	H₂SeO₄	Selenic acid	h2seo4
884	C₃H₃NO	Oxazole	oxazole
885	C₃H₃NS	Thiazole	thiazole
886	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
887	CH₃NO₃	Methyl nitrate	ch3no3
888	H₃PO₄	Phosphoric Acid	h3po4
889	C₄H₄O	Furan	furan
890	C₄H₄O⁺	Furan cation	furan+
891	CH₃COCCH	3-butyn-2-one	c1423605
892	C₄H₄S	Thiophene	furans
893	C₄H₄Se	selenophene	c4h4se
894	C₃H₄O₂	β–Propiolactone	beta
895	C₃H₄O₂	2-Propenoic acid	propenoic2
896	C₃H₄O₂	Methyl glyoxal	megly
897	C₃H₄O₂	propanedial	propanedial
898	C₃H₄O₂	propenalol	propenalol
899	HOCHCCHOH	allenediol	aldiol
900	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
901	C₂H₄O₃	trioxolane124	triox
902	HOCH₂COOH	Hydroxyacetic acid	hac
903	CH₂CHCONH₂	Acrylamide	c79061
904	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
905	CH₅N₃S	Hydrazinecarbothioamide	c79196
906	H₂NCH₂COOH	Glycine	glycine
907	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
908	C₄H₆O	cis-2-butenal	butenal2c
909	C₄H₆O	Cyclobutanone	cbutone
910	C₄H₆O	Furan, 2,3-dihydro-	furan23h
911	C₄H₆O	Furan, 2,5-dihydro-	furan25h
912	CH₂CHOCHCH₂	Vinyl ether	vinylether
913	CHOCHCHCH₃	2-Butenal	butenal2
914	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
915	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
916	CH₂CHSCHCH₂	Divinyl sulfide	divis
917	C₂H₆N₂O	Urea, methyl-	c598505
918	C₃H₆O₂	1,3-Dioxolane	dioxolane
919	CH₃CH₂COOH	Propanoic Acid	propanoic
920	CH₃COOCH₃	methyl acetate	aame
921	HCOOC₂H₅	Ethyl formate	faee
922	C₂H₆O₂S	Dimethyl sulfone	c67710
923	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
924	C₃H₇NO	dimethylformamide	dmf
925	C₃H₇NO	Propanamide	propanam
926	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
927	C₄H₈O	Cyclobutanol	c2919235
928	C₄H₈O	Furan, tetrahydro-	thf
929	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
930	CH₃COCH₂CH₃	2-Butanone	buta2one
931	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
932	CHOCH₂CH₂CH₃	Butanal	butanal
933	C₄H₈S	Thiophene, tetrahydro-	tht
934	C₃H₈O₂	1,3-Propanediol	c504632
935	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
936	C₃H₈O₂	Methane, dimethoxy-	c109875
937	C₃H₈O₂	Propylene glycol	c57556
938	C₃H₈S₂	1,3-Propanedithiol	c109808
939	C₄H₁₀O	1-Butanol	butanol1
940	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
941	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
942	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
943	C₄H₁₀O	Ethoxy ethane	etoet
944	C₄H₁₀O	Methyl propyl ether	meopr
945	C₄H₁₀O	Propane, 2-methoxy-	c598538
946	C₄H₁₀O⁺	1-Butanol cation	butanol1+
947	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
948	C₂H₅SC₂H₅	Diethyl sulfide	etset
949	C₄H₉SH	1-Butanethiol	bush
950	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
951	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
952	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
953	FNO₃	Fluorine nitrate	fno3
954	ClONO₂	Chlorine nitrate	clono2
955	BrONO₂	Bromine nitrate	brono2
956	TiCl₄	Titanium tetrachloride	ticl4
957	ClO₄^-	perchlorate anion	clo4-
958	BF₄^-	tetrafluoroboron anion	bf4-
959	ClFO₃	Perchloryl fluoride	clfo3
960	SO₂F₂	Sulfuryl fluoride	so2f2
961	SO₂Cl₂	Sulfuryl chloride	so2cl2
962	F₃NO	Nitrogen trifluoride oxide	f3no
963	F₃PO	Phosphoryl fluoride	pf3o
964	Cl₃PO	Phosphoryl chloride	pcl3o
965	CF₄	Carbon tetrafluoride	cf4
966	SiF₄	Silicon tetrafluoride	sif4
967	TiF₄	Titanium tetrafluoride	tif4
968	CFCl₃	Trichloromonofluoromethane	cfcl3
969	CF₃Br	Bromotrifluoromethane	cf3br
970	GeF₄	Germanium tetrafluoride	gef4
971	CCl₄	Carbon tetrachloride	ccl4
972	CCl₄⁺	Carbon tetrachloride cation	ccl4+
973	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
974	SiCl₄	Silane, tetrachloro-	sicl4
975	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
976	CF₃I	trifluoroiodomethane	cf3i
977	CBrCl₃	Methane, bromotrichloro-	cbrcl3
978	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
979	GeCl₄	Germanium Tetrachloride	gecl4
980	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
981	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
982	CCl₃I	trichloroiodomethane	ccl3i
983	CFBr₃	fluorotribromomethane	cfbr3
984	CFClBrI	fluorochlorobromoiodomethane	cfclbri
985	CBr₃Cl	tribromochloromethane	cbr3cl
986	CF₂I₂	difluorodiiodomethane	cf2i2
987	CBr₄	Carbon tetrabromide	cbr4
988	CCl₂I₂	dichlorodiiodomethane	ccl2i2
989	SiBr₄	Silicon tetrabromide	sibr4
990	CBr₃I	tribromoiododmethane	cbr3i
991	GeBr₄	Germanium tetrabromide	gebr4
992	CI₄	tetraiodomethane	ci4
993	SiI₄	silicon tetraiodide	sii4
994	ClOF₃	Chlorine trifluoride oxide	clof3
995	SeF₄	Selenium tetrafluoride	sef4
996	SCl₄	Sulfur tetrachloride	scl4
997	C₂HF₃	Trifluoroethylene	c2hf3
998	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
999	CHClCCl₂	Trichloroethylene	chclccl2
1000	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1001	HClO₄	perchloric acid	hclo4
1002	HSO₃F	Fluorosulfonic acid	hso3f
1003	CF₃OH	trifluoromethanol	cf3oh
1004	CHClCCHCl	1,3-dichloroallene	chclcchcl
1005	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
1006	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
1007	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1008	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
1009	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1010	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1011	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1012	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1013	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1014	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1015	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1016	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1017	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
1018	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1019	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1020	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1021	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1022	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1023	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
1024	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1025	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1026	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1027	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1028	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1029	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
1030	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1031	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1032	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1033	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1034	C₄H₉F	1-fluorobutane	butaf1
1035	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1036	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1037	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1038	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1039	XeF₄	Xenon tetrafluoride	xef4
1040	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1041	NH₃BF₃	Amminetrifluoroboron	nh3bf3
1042	C₆H₂	hexatriyne	c6h2
1043	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1044	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1045	C₆H₄	Benzyne	benzyne
1046	C₆H₅	phenyl	phenyl
1047	C₆H₅^-	phenyl anion	phenyl-
1048	C₆H₆	Prismane	prismane
1049	C₆H₆	1,2,4,5-Hexatetraene	ht1245
1050	C₆H₆	2,4-Hexadiyne	hexadiyne
1051	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1052	C₆H₆	Benzene	benzene
1053	C₆H₆	Benzvalene	bv
1054	C₆H₆	Dewar Benzene	dewar
1055	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
1056	C₆H₆	Trimethylenecycopropane	tmcp
1057	C₆H₆⁺	Benzene cation	c6h6+
1058	C₆H₇⁺	benzene, protonated	c6h7+
1059	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1060	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1061	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1062	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1063	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1064	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1065	C₆H₈	3-Methylenecyclopentene	c930267
1066	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1067	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1068	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1069	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1070	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1071	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1072	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1073	C₆H₁₀	1,5-Hexadiene	c592427
1074	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1075	C₆H₁₀	1-Hexyne	hexyne1
1076	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1077	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1078	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1079	C₆H₁₀	2-Hexyne	c764352
1080	C₆H₁₀	3-Hexyne	hexyne3
1081	C₆H₁₀	cyclohexene	cyclohexene
1082	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1083	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1084	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1085	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1086	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1087	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1088	C₆H₁₂	(E)-2-Hexene	e2hexene
1089	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1090	C₆H₁₂	(E)-hex-3-ene	e3hexene
1091	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1092	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1093	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1094	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1095	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1096	C₆H₁₂	3-methylenepentane	c760214
1097	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1098	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1099	C₆H₁₂	Cyclohexane	cyclohexane
1100	C₆H₁₂	Cyclopentane, methyl-	c96377
1101	C₆H₁₂	Ethylcyclobutane	c4806615
1102	C₆H₁₂	hex-1-ene	hexene1
1103	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1104	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1105	C₆H₁₄	Hexane	hexane
1106	C₆H₁₄	Pentane, 2-methyl-	penta2
1107	C₆H₁₄	Pentane, 3-methyl-	penta3
1108	C₄N₂	2-Butynedinitrile	c4n2
1109	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
1110	C₄H₂N₂	Fumaronitrile	c4h2n2
1111	C₂H₂N₄	sym-tetrazine	ttz
1112	C₃H₃N₃	1,3,5-Triazine	triazine135
1113	CH₃N₅	5-Aminotetrazole	c4418615
1114	C₄H₄N₂	1,3-Diazine	diazine13
1115	C₄H₄N₂	Pyrazine	pyrazine
1116	C₄H₄N₂	Pyridazine	pyridazine
1117	C₄H₄N₂	Succinonitrile	c110612
1118	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1119	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1120	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1121	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1122	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1123	C₅H₅N	Pyridine	pyridine
1124	B₃N₃H₆	borazine	borazine
1125	C₆H₆	Fulvene	fulvene
1126	C₅H₆N⁺	Pyridinium	c5h6n
1127	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1128	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1129	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1130	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1131	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1132	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1133	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1134	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1135	C₅H₉N	Pentanenitrile	c110598
1136	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1137	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1138	C₅H₁₁N	Cyclopentanamine	cypentam
1139	C₅H₁₁N	Piperidine	piper
1140	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1141	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1142	Li₂CO₃	Lithium Carbonate	li2co3
1143	Na₂CO₃	Sodium Carbonate	na2co3
1144	C₂O₄^--	oxalate anion	c2o4
1145	MgSO₄	Magnesium Sulfate	mgso4
1146	C₂H₂O₄	Oxalic Acid	oxalic
1147	C₂H₃NO₃	Oxamic acid	oxamic
1148	C₄H₄O₂	2(5H)-Furanone	furanone
1149	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1150	C₂H₄N₂O₂	Oxalamide	oxalamide
1151	C₂H₄N₂S₂	Ethanedithioamide	c79403
1152	C₂H₄CO₃	Ethylene carbonate	etco3
1153	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1154	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1155	C₂H₄O₄	Formic acid dimer	fadimer
1156	C₄H₅NO	3-Methylisoxazole	isox3m
1157	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1158	C₄H₅NS	4-Methylthiazole	c693958
1159	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1160	C₅H₆O	2H-Pyran	pyran2
1161	C₅H₆O	2-methylfuran	furan2m
1162	C₅H₆O	3-Methylfuran	furan3m
1163	C₅H₆O	Pentadienal	pdal
1164	C₅H₆S	Thiophene, 2-methyl-	c554143
1165	C₅H₆S	Thiophene, 3-methyl-	c616444
1166	C₄H₆O₂	2,3-Butanedione	c431038
1167	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1168	C₄H₆O₂	Crotonic Acid	crot
1169	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1170	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1171	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1172	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1173	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1174	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1175	C₄H₆OS	Vinyl sulfoxide	c1115157
1176	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1177	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1178	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1179	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1180	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1181	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1182	C₄H₇NO	2-Pyrrolidinone	c616455
1183	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1184	C₄H₇NO	Methacrylamide	c79390
1185	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1186	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1187	C₃H₇ONO	Propyl nitrite	prono
1188	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1189	CH₃CH(NH₂)COOH	Alanine	alanine
1190	CH₃NHCH₂COOH	Sarcosine	sarcosine
1191	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1192	NH₂COOC₂H₅	Urethane	urethane
1193	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1194	C₅H₈O	Cyclopentanone	c120923
1195	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1196	C₅H₈O	Methyl cyclopropyl ketone	c765435
1197	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1198	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1199	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1200	C₄H₈O₂	1,3-Dioxane	dioxan13
1201	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1202	C₄H₈O₂	1,4-Dioxane	dioxan14
1203	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1204	C₄H₈O₂	Ethyl acetate	c141786
1205	C₄H₈OS	s-Ethyl thioacetate	c625605
1206	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1207	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1208	C₄H₉NO	Butanamide	c541355
1209	C₄H₉NO	Propanamide, 2-methyl-	c563837
1210	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1211	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1212	C₅H₁₀O	2-methylbutyraldehyde	2meba
1213	C₅H₁₀O	2-Pentanone	mpk
1214	C₅H₁₀O	3-Pentanone	dek
1215	C₅H₁₀O	Cyclopentanol	c96413
1216	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1217	C₅H₁₀O	Pentanal	pal
1218	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1219	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1220	C₅H₁₀S	Cyclopentanethiol	c1679078
1221	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1222	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1223	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1224	C₄H₁₀O₂	1,3-Butanediol	budiol13
1225	C₄H₁₀O₂	1,4-Butanediol	budiol14
1226	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1227	C₄H₁₀OS	Diethyl sulfoxide	c70291
1228	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1229	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1230	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1231	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1232	C₅H₁₂O	1-Pentanol	pentanol1
1233	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1234	C₅H₁₂O	2-Pentanol	peol2
1235	C₅H₁₂O	3-Pentanol	pentan3ol
1236	C₅H₁₂O	Butane, 1-methoxy-	meobu
1237	C₅H₁₂O	Propane, 1-ethoxy-	proet
1238	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1239	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1240	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1241	C₅H₁₂S	1-Pentanethiol	c110667
1242	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1243	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1244	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1245	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1246	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1247	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1248	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1249	C₄F₂	difluorobutadiyne	c4f2
1250	ClCOClCO	Oxalyl chloride	oxcl
1251	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1252	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1253	B₂F₄	Diboron tetrafluoride	b2f4
1254	B₂Cl₄	Diboron tetrachloride	b2cl4
1255	C₂F₄	Tetrafluoroethylene	c2f4
1256	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1257	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1258	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1259	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1260	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1261	C₂FCl₃	fluorotrichloroethene	c2fcl3
1262	C₂Cl₄	Tetrachloroethylene	c2cl4
1263	C₂Br₄	tetrabromoethene	c2br4
1264	CF₃OF	Trifluoromethylhypofluorite	cf3of
1265	SiF₅^-	silicon pentafluoride anion	sif5-
1266	SOF₄	Sulfur tetrafluoride oxide	sof4
1267	AsF₅	Arsenic pentafluoride	asf5
1268	PCl₅	Phosphorus pentachloride	pcl5
1269	SF₅	Sulfur pentafluoride	sf5
1270	SF₅⁺	pentafluoro sulfur cation	sf5+
1271	SbCl₅	Antimony pentachloride	sbcl5
1272	BrF₅	bromine pentafluoride	brf5
1273	ClF₅	chlorinepentafluoride	clf5
1274	IF₅	pentafluoroiodine	if5
1275	CF₃CHO	trifluoroacetaldehyde	cf3cho
1276	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1277	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1278	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1279	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1280	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1281	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1282	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1283	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1284	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1285	CF₃COOH	trifluoroacetic acid	cf3cooh
1286	C₄H₃ClO	Furan, 2-chloro	fur2cl
1287	C₄H₃ClO	Furan,3-chloro	fur3cl
1288	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1289	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1290	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1291	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1292	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1293	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1294	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1295	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1296	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1297	C₄H₈O₂	Butanoic acid	bua
1298	C₆H₅CH₂	benzyl radical	benzyl
1299	C₇H₇	cycloheptatrienyl radical	c7h7
1300	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1301	C₆H₅CH₃	toluene	toluene
1302	C₇H₈	cycloheptatriene	cht
1303	C₇H₈	Norbornadiene	norbor
1304	C₇H₈	Quadricyclane	qucy
1305	C₇H₁₂	Norbornane	nor
1306	C₇H₁₄	cycloheptane	c7h14
1307	C₇H₁₆	2-methylhexane	2mhex
1308	C₇H₁₆	3-methylhexane	hex3m
1309	C₇H₁₆	heptane	heptane
1310	CH(CN)₃	tricyanomethane	mecn3
1311	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1312	C₆H₇N	2-Methylpyridine	mp
1313	C₆H₅NH₂	aniline	aniline
1314	C₆H₁₃N	2-Methylpiperidine	pip2m
1315	C₆H₁₃N	cyclohexanamine	cham
1316	C₆H₁₅N	triethylamine	tea
1317	N₂O₅	Dinitrogen pentoxide	n2o5
1318	C₄H₂O₃	Maleic Anhydride	malan
1319	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1320	C₅H₄O₂	furfural	furfural
1321	C₆H₅O	phenoxy radical	phenoxy
1322	C₅H₅NO	2(1H)-Pyridinone	c72762006
1323	C₅H₅NO	2(3H)-Pyridinone	c9000048
1324	C₅H₅NO	2(5H)-Pyridinone	c9000037
1325	C₅H₅NO	2-Pyridinol	c109104
1326	C₅H₅NO	3(2H)-Pyridinone	c9000004
1327	C₅H₅NO	3(4H)-Pyridinone	c9000026
1328	C₅H₅NO	3(6H)-Pyridinone	c9000015
1329	C₅H₅NO	3-Pyridinol	c109002
1330	C₅H₅NO	4(1H)-Pryidinone	c9000060
1331	C₅H₅NO	4(3H)-Pryidinone	c9000059
1332	C₅H₅NO	4-Pyridinol	c626642
1333	C₆H₅OH	phenol	phenol
1334	C₆H₆O	2,4-Cyclohexadienone	c24599573
1335	C₆H₆O	2,5-Cyclohexadienone	c5664335
1336	C₆H₅SH	Benzenethiol	phsh
1337	HO₂CCHNH₂CH₂OH	Serine	serine
1338	C₅H₈O₂	Acetylacetone	acac
1339	C₄H₈O₂S	Sulfolane	sulfolane
1340	C₇H₁₀	Norbornene	norbornene
1341	CH(C₂H₃)₃	trivinyl methane	tvm
1342	C₆H₁₀O	cyclohexanone	chexo
1343	C₆H₁₂O	hexanal	c6h12o
1344	C₃H₇OC₃H₇	di-n-propyl ether	propr
1345	F₂CCCF₂	tetrafluoroallene	pfa
1346	CF₃COO^-	trifluoro acetate anion	cf3coo-
1347	CF₃COF	trifluoroacetyl fluoride	cf3cof
1348	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1349	PF₆	Hexafluorophosphate neutral	pf6
1350	PF₆^-	Hexafluorophosphate ion	pf6-
1351	SeF₆	Selenium hexafluoride	sef6
1352	SF₅Cl	sulfur chloropentafluoride	sf5cl
1353	CF₃CHF₂	pentafluoroethane	cf3chf2
1354	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1355	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1356	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1357	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1358	C₆H₅F	Fluorobenzene	bzf
1359	C₆H₅Cl	chlorobenzene	bzcl
1360	C₆H₅Br	bromobenzene	bzbr
1361	C₈H₆	Calicene	calicene
1362	C₆H₅CCH	phenylacetylene	phac
1363	C₈H₆	benzocyclobutadiene	bcbd
1364	C₈H₆	Pentalene	pentalene
1365	C₆H₅CHCH₂	Styrene	styrene
1366	C₈H₈	cubane	cubane
1367	C₈H₈	cyclooctatetraene	cot
1368	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1369	CH₃C₆H₄CH₃	meta-xylene	mxylene
1370	CH₃C₆H₄CH₃	paraxylene	pxylene
1371	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1372	C₈H₁₆	cyclooctane	cyclooct
1373	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1374	C₈H₁₈	Octane	c8h18
1375	C₆H₅CN	phenyl cyanide	phcn
1376	C₆H₁₂N₂	Triethylenediamine	ted
1377	C₄O₄^--	squarate dianion	c4o4--
1378	S₄N₄	Tetrasulfur tetranitride	s4n4
1379	S₈	Octasulfur	s8
1380	C₆H₄O₂	parabenzoquinone	pbq
1381	C₄H₄N₂O₂	Uracil	uracil
1382	C₆H₅OCH₃	Anisole	anisole
1383	C₅H₉NO₂	Proline	proline
1384	C₆H₁₂O₂	Methyl pivalate	c598981
1385	C₆H₁₂O₂	Hexanoic acid	hexa
1386	C₄F₄	tetrafluorcyclobutadiene	c4f4
1387	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1388	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1389	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1390	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1391	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1392	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1393	C₂F₆	hexafluoroethane	c2f6
1394	C₂Cl₆	hexachloroethane	c2cl6
1395	IF₇	Iodine heptafluoride	if7
1396	C₆H₄F₂	metadifluorobenzene	mdfb
1397	C₆H₄F₂	orthodifluorobenzene	odfb
1398	C₆H₄F₂	1,4-difluorobenzene	pdfb
1399	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1400	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1401	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1402	C₆H₅NO	nitrosobenzene	bzno
1403	C₉H₈	Indene	indene
1404	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1405	C₉H₁₂	n-propyl benzene	prbz
1406	C₉H₂₀	Nonane	nonane
1407	C(CN)₄	tetracyanomethane	c5n4
1408	C₅H₄N₄	purine	purine
1409	C₈H₇N	Indole	indole
1410	C₃H₃N₃O₃	cyanuric acid	cyanuric
1411	C₆H₅NO₂	Nitrobenzene	c6h5no2
1412	C₆H₅COOH	benzoic acid	benzo
1413	CH₃COC₆H₅	acetophenone	acph
1414	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1415	C₃F₆	hexafluoropropene	c3f6
1416	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1417	C₈H₁₈O	1-Octanol	octanol
1418	C₁₀H₈	Azulene	azu
1419	C₁₀H₈	naphthalene	naph
1420	C₁₀H₁₀	bullvalene	bullv
1421	C₁₀H₁₆	adamantane	adamantane
1422	C₆N₄	Tetracyanoethylene	tcne
1423	C₆N₄^-	tetracyanoethylene anion	tcne-
1424	C₁₀H₂₂	Decane	decane
1425	C₄F₆	perfluorobutadiene	c4f6
1426	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1427	C₃F₈	perfluoropropane	c3f8
1428	Fe(CO)₅	Iron pentacarbonyl	ipc
1429	Fe(C₅H₅)₂	ferrocene	fecp2
1430	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1431	C₁₂H₈	Acenaphthylene	acenaph
1432	C₁₂H₈	biphenylene	biph
1433	C₁₂H₁₀	biphenyl	biphenyl
1434	C₁₂H₁₀	Heptalene	heptalene
1435	C₆H₁₂O₆	Inositol	inositol
1436	C₆F₆	hexafluorobenzene	c6f6
1437	S₂F₁₀	disulphur decafluoride	s2f10
1438	C₁₃H₁₀	Fluorene	fluorene
1439	C₁₄H₁₀	Anthracene	anth
1440	C₁₄H₁₀	Phenanthrene	phenanthrene
1441	C₁₄H₁₄	Bibenzyl	bibenzyl
1442	C₁₂H₁₀N₂	azobenzene	azobenzene
1443	C₆H₅COC₆H₅	benzophenone	benzophenone
1444	C₁₆H₁₀	Pyrene	pyrene
1445	C₁₈H₁₂	Tetracene	tetracene
1446	C₁₉H₁₆	Triphenylmethane	tpm
1447	C₂₄H₁₂	Coronene	coronene
1448	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities