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

List of which calculations are completed at CCSD=FULL /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	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	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge	Germanium atom	³P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	CH	Methylidyne	²Π_1/2	C_∞v
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	¹A₁	C_2v
89	SiH₂	silicon dihydride	³B₁	C_2v
90	GeH₂	germylene	¹A₁	C_2v
91	GeH₂^-	germylene anion	²B₁	C_2v
92	CH₃	Methyl radical	²A₁	D_3h
93	CH₃^-	methyl anion	¹A₁	C_3v
94	CH₃⁺	methyl cation	¹A₁^'	D_3h
95	SiH₃	Silyl radical	²A₁	C_3v
96	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
97	GeH₃	Germyl radical	²A₁	C_3v
98	GeH₃⁺	germyl cation	¹A₁^'	D_3h
99	CD₄	methane-d4	¹A₁	T_d
100	CH₂D₂	methane-d2	¹A₁	C_2v
101	CH₃D	methane-d	¹A₁	C_3v
102	CH₄	Methane	¹A₁	T_d
103	CH₄^-	Methane anion	²A₁	T_d
104	CH₄^-	Methane anion	²A₁	C_3v
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃⁺	Arsine cation	²A₁	C_3v
133	AsH₄⁺	Arsonium
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O⁺	Oxygen atom cation	⁴S	K_h
140	S	Sulfur atom	³P	K_h
141	S	Sulfur atom
142	S^-	Sulfur atom anion	²P	K_h
143	S⁺	Sulfur atom cation	⁴S	K_h
144	Se	Selenium atom	³P	K_h
145	Se^-	Selenium atom anion	²P	K_h
146	Se⁺	Selenium atom cation	⁴S	K_h
147	OH	Hydroxyl radical	²Π	C_∞v
148	OH^-	hydroxide anion	¹Σ	C_∞v
149	OH⁺	hydoxyl cation	³Σ	C_∞v
150	HS	Mercapto radical	²Π	C_∞v
151	HS^-	mercapto anion	¹Σ	C_∞v
152	HS⁺	sulfur monohydride cation	³Σ	C_∞v
153	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
154	HSe	Selenium monohydride	²Π	C_∞v
155	HSe^-	selenium monohydride anion	¹Σ	C_∞v
156	HSe⁺	selenium monohydride cation	³Σ	C_∞v
157	H₂O	Water	¹A₁	C_2v
158	H₂O^-	water anion	²A₁	C_2v
159	H₂O^-	water anion	²A^'	C_s
160	H₂O⁺	water cation	²B₁	C_2v
161	HDO	Water-d1	¹A₁	C_2v
162	H₂S	Hydrogen sulfide	¹A₁	C_2v
163	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
164	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
165	H₂Se	Hydrogen selenide	¹A₁	C_2v
166	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
167	H₃O⁺	hydronium cation	¹A₁	C_3v
168	H₃S⁺	Sulfonium cation	¹A₁	C_3v
169	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
170	F	Fluorine atom	²P	K_h
171	F^-	Fluorine atom anion	¹S	K_h
172	F⁺	Fluorine atom cation	³S	K_h
173	F⁺	Fluorine atom cation	¹D	K_h
174	Cl	Chlorine atom	²P	K_h
175	Cl^-	Chlorine atom anion	¹S	K_h
176	Cl⁺	Chlorine atom cation	³P	K_h
177	Cl⁺	Chlorine atom cation	¹D	K_h
178	Br	Bromine atom	²P	K_h
179	Br^-	Bromine atom anion	¹S	K_h
180	Br⁺	Bromine atom cation	³P	K_h
181	HF	Hydrogen fluoride	¹Σ	C_∞v
182	HF^-	hydrogen fluoride anion	²Σ	C_∞v
183	HF⁺	hydrogen fluoride cation	²Π	C_∞v
184	HCl	Hydrogen chloride	¹Σ	C_∞v
185	HCl^-	hydrogen chloride anion	²Σ	C_∞v
186	HCl⁺	hydrogen chloride cation	²Π	C_∞v
187	HBr	hydrogen bromide	¹Σ	C_∞v
188	HBr^-	hydrogen bromide anion	²Σ	C_∞v
189	HBr⁺	hydrogen bromide cation	²Π	C_∞v
190	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
191	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
192	Ne	Neon atom	¹S	K_h
193	Ne	Neon atom
194	Ne⁺	Neon atom cation	²P	K_h
195	Ar	Argon atom	¹S	K_h
196	Kr	Krypton atom	¹S	K_h
197	Kr⁺	Krypton cation	²P	K_h
198	HeLi⁺	Helium Lithium cation
199	NeH	neon hydrogen	²Σ	C_∞v
200	ArH⁺	Argon hydride cation	¹Σ	C_∞v
201	KrH⁺	Protonated Krypton	¹Σ	C_∞v
202	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
203	Li₂	Lithium diatomic	¹Σ_g	D_∞v
204	NaLi	lithium sodium	¹Σ	C_∞v
205	Na₂	Sodium diatomic	¹Σ_g	D_∞h
206	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
207	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
208	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
209	Be₂	Beryllium diatomic	³Π_g	D_∞h
210	BeMg	Beryllium Magnesium	¹Σ	C_∞v
211	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
212	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
213	LiB	Lithium boride	³Π	C_∞v
214	LiAl	Lithium Aluminum
215	NaAl	Sodium aluminum	¹Σ	C_∞v
216	BeB	Beryllium monoboride	²Π	C_∞v
217	B₂	Boron diatomic	³Σ_g	D_∞h
218	B₂	Boron diatomic	¹Σ_g	D_∞h
219	B₂	Boron diatomic	⁵Σ_u	D_∞h
220	B₂⁺	Boron diatomic cation	²Π	D_∞h
221	BAl	Boron Aluminum	³Σ	C_∞v
222	BGa	Boron Gallium	³Σ	C_∞v
223	AlGa	Aluminum Gallium	³Σ	C_∞v
224	AlGa	Aluminum Gallium	¹Σ	C_∞v
225	Ga₂	Gallium diatomic	³P_iu
226	HBBH	Diborane(2)	³Σ_G	D_∞h
227	LiBH₄	Lithium borohydride	¹A₁	C_3v
228	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
229	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
230	B₂H₆	Diborane	¹A_g	D_2h
231	B₂H₆⁺	Diborane cation
232	Al₂H₆	dialane	¹A_G	D_2h
233	LiC	Lithium Carbide	⁴Σ	C_∞v
234	BeC	Beryllium Carbide	³Σ^-	C_∞v
235	BeC	Beryllium Carbide
236	CaC	Calcium monocarbide
237	BC	boron monocarbide	⁴Σ^-	C_∞v
238	AlC	Aluminum carbide	⁴Σ	C_∞v
239	BSi	Boron silicide	⁴Σ	C_∞v
240	BSi	Boron silicide	²Σ	C_∞v
241	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
242	C₂	Carbon diatomic	³Σ_g^-
243	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
244	SiC	silicon monocarbide	³Σ	C_∞v
245	SiC	silicon monocarbide	¹Σ	C_∞v
246	GeC	Germanium monocarbide	¹Σ	C_∞v
247	SiGe	Silicon Germanium
248	C₂H	Ethynyl radical	²Σ	C_∞v
249	C₂H^-	Ethynyl anion	¹Σ	C_∞v
250	C₂H₂	Acetylene	¹Σ_g	D_∞h
251	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
252	C₂H₂⁺	acetylene cation
253	CCH₂	vinylidene	³B₂	C_2v
254	H₂CC^-	vinylidene anion
255	HCCH^-	acetylene anion
256	HCCH^-	acetylene anion
257	Si₂H₂	disilyne
258	Si₂H₂	disilyne
259	Si₂H₂	disilyne
260	Si₂H₂	disilyne
261	CH₃Li	methyl lithium	¹A₁	C_3v
262	CH₂BH	methyleneborane	¹A₁	C_2v
263	C₂H₃	vinyl	²A^'	C_s
264	C₂H₃^-	vinyl anion	¹A^'	C_s
265	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
266	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
267	C₂H₄	Ethylene	¹A_g	D_2h
268	C₂H₄⁺	Ethylene cation	²B₃	D₂
269	Si₂H₄	Disilene
270	Si₂H₄	Disilene
271	Si₂H₄	Disilene
272	CH₃BH₂	methylborane	¹A^'	C_s
273	C₂H₅	Ethyl radical	²A^'	C_s
274	C₂H₅^-	Ethyl anion	¹A^'	C_s
275	C₂H₆	Ethane	¹A_1g	D_3d
276	C₂H₆	Ethane	¹A₁^'	D_3h
277	Si₂H₆	disilane	¹E_u	D_3d
278	LiN	Lithium Nitride	³Σ	C_∞v
279	LiP	Lithium monophosphide
280	LiP	Lithium monophosphide
281	BeN	Beryllium mononitride	⁴Σ	C_∞v
282	BeN	Beryllium mononitride	²Π	C_∞v
283	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
284	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
285	MgN	Magnesium Nitride
286	MgN	Magnesium Nitride
287	BP	Boron monophosphide	³Π	C_∞v
288	BP	Boron monophosphide	¹Σ	C_∞v
289	AlP	Aluminum monophosphide	³Σ	C_∞v
290	AlP	Aluminum monophosphide	³Π	C_∞v
291	AlP	Aluminum monophosphide	¹Σ	C_∞v
292	GaN	Gallium mononitride	³Π	C_∞v
293	GaN	Gallium mononitride	¹Σ	C_∞v
294	GaP	Gallium monophosphide	³Σ	C_∞v
295	GaP	Gallium monophosphide	¹Σ	C_∞v
296	GaAs	Gallium arsenide	³Π
297	GaAs	Gallium arsenide	¹Σ
298	BN	boron nitride	³Π	C_∞v
299	BN	boron nitride	¹Σ	C_∞v
300	CN	Cyano radical	²Σ	C_∞v
301	CN^-	cyanide anion	¹Σ	C_∞v
302	SiP	Silicon monophosphide	²Π	C_∞v
303	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
304	N₂	Nitrogen diatomic
305	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
306	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
307	PN	Phosphorus mononitride	¹Σ	C_∞v
308	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
309	AsN	Arsenic mononitride	¹Σ	C_∞v
310	AsP	Arsenic monophosphide	¹Σ	C_∞v
311	HCN	Hydrogen cyanide	¹Σ	C_∞v
312	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
313	HNC⁺	hydrogen isocyanide cation
314	HCP⁺	Phosphaethyne cation
315	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
316	LiNH₂	lithium amide
317	HBNH	Boranimine	¹Σ	C_∞v
318	CNH₂	Aminomethylidyne radical	²B₂	C_2v
319	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
320	HCNH	methyleneazane	²A^'	CS trans
321	H₂NN	Isodiazene
322	N₂H₂	(E)-diazene	¹A_g	C_2h
323	N₂H₂	(Z)-Diazene	¹A₁	C_2v
324	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
325	CH₂NH	Methanimine	¹A^'	C_s
326	CH₂NH⁺	Methanimine cation
327	CHNH₂	aminomethylene
328	CHNH₂⁺	Aminocarbene cation
329	CH₂PH	Phosphaethene	¹A^'	C_s
330	BH₂NH₂	Boranamine
331	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
332	N₂H₄	Hydrazine	¹A	C₂
333	N₂H₄⁺	hydrazine cation	²A_G	C_2h
334	CH₃NH₂	methyl amine	¹A^'	C_s
335	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
336	SiH₃NH₂	Silane, amino
337	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
338	BH₃PH₃	borane phosphine
339	BH₃NH₃	borane ammonia	¹A₁	C_3v
340	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
341	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
342	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
343	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
344	N₂H₇⁺	ammonia ammonium dimer
345	LiO	lithium oxide	²Σ	C_∞v
346	LiS	Lithium monosulfide	²Π	C_∞v
347	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
348	NaO	sodium monoxide	²Σ	C_∞v
349	NaS	Sodium sulfide	²Π	C_∞v
350	LiSe	Lithium monoselenide
351	BeO	beryllium oxide	¹Σ	C_∞v
352	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
353	CaO	Calcium monoxide	¹Σ	C_∞v
354	BO	boron monoxide	²Σ	C_∞v
355	ScO	Scandium monoxide	²Σ	C_∞v
356	GaO	Gallium monoxide	²Σ	C_∞v
357	GaS	Gallium monosulfide
358	CO	Carbon monoxide	¹Σ	C_∞v
359	CO^-	carbon monoxide anion	²Π	C_∞v
360	CO⁺	carbon monoxide cation	²Σ	C_∞v
361	SiO	Silicon monoxide	¹Σ	C_∞v
362	SiS	silicon monosulfide	¹Σ	C_∞v
363	TiO	Titanium monoxide	³Δ	C_∞v
364	CSe	Carbon monoselenide	¹Σ	C_∞v
365	GeO	Germanium monoxide	¹Σ	C_∞v
366	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
367	GeS	Germanium monosulfide	¹Σ	C_∞v
368	SiSe	Silicon Monoselenide
369	SiSe⁺	Silicon Monoselenide cation
370	GeSe	Germanium monoselenide
371	NO	Nitric oxide	²Π	C_∞v
372	NO^-	nitric oxide anion	³Σ	C_∞v
373	NO⁺	nitric oxide cation	¹Σ	C_∞v
374	NS	Mononitrogen monosulfide	²Π	C_∞v
375	NS^-	nitrogen sulfide anion	³Σ	C_∞v
376	PO	Phosphorus monoxide	²Π	C_∞v
377	PS	phosphorus sulfide	²Σ	C_∞v
378	VO	Vanadium monoxide	⁴Σ^-
379	NSe	Nitrogen monoselenide	²Π	C_∞v
380	AsS	Arsenic monosulfide	²Π	C_∞v
381	PSe	Phosphorus monoselenide	²Π	C_∞v
382	AsSe	Arsenic monoselenide	²Π	C_∞v
383	O₂	Oxygen diatomic	³Σ_g	D_∞h
384	O₂	Oxygen diatomic	¹Δ_g	D_∞h
385	O₂^-	oxygen diatomic anion	²Π	D_∞h
386	O₂^--	dioxygen dianion
387	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
388	SO	Sulfur monoxide	³Σ	C_∞v
389	SO	Sulfur monoxide	¹Σ	C_∞v
390	SO⁺	sulfur monoxide cation	²Π	C_∞v
391	S₂	Sulfur diatomic	³Σ_g	D_∞h
392	SeO	Selenium monoxide	³Σ	C_∞v
393	Se₂	Selenium diatomic	³Σ_g	D_∞h
394	LiOH	lithium hydroxide	¹Σ	C_∞v
395	BeOH	beryllium monohydroxide	²A^'	C_s
396	BeOH	beryllium monohydroxide	²Σ	C_∞v
397	HBO	Boron hydride oxide	¹Σ	C_∞v
398	HBS	hydrogen boron sulfide	¹Σ	C_∞v
399	COH	Hydroxymethylidyne
400	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
401	HCO	Formyl radical	²A^'	C_s
402	HCO^-	formyl anion	¹A^'	C_s
403	HCO⁺	Formyl cation	¹Σ	C_∞v
404	HNO	Nitrosyl hydride	¹A^'	C_s
405	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
406	NOH	Hydroxyimidogen	³A^"	C_s
407	NOH⁺	O-protonated nitric oxide	²A^'	C_s
408	HO₂	Hydroperoxy radical	²A^"	C_s
409	HO₂⁺	Hydroperoxy cation	³A^"	C_s
410	HSO⁺	Sulfur Monoxide, S-protonated
411	SOH	Sulfur Hydroxide
412	SOH⁺	Sulfur Monoxide, protonated
413	HS₂	Thiosulfeno radical	²A^"	C_s
414	H₂CO	Formaldehyde	¹A₁	C_2v
415	H₂CO^-	formaldehyde anion	²A^'	C_s
416	H₂CO^-	formaldehyde anion
417	H₂CO⁺	formaldehyde cation	²B₂	C_2v
418	HOCH	hydroxycarbene	¹A^'	CS trans
419	HOCH	hydroxycarbene	¹A^'	CS cis
420	H₂CS	Thioformaldehyde	¹A₁	C_2v
421	H₂CS^-	thioformaldehyde anion
422	H₂CS^-	thioformaldehyde anion
423	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
424	H₂CSe	Selenoformaldehyde
425	H₂NO	nitroxide	²B₁	C_2v
426	H₂NO	nitroxide	²A^'	C_s
427	H₂O₂	Hydrogen peroxide	¹A	C₂
428	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
429	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
430	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
431	H₂OO	water oxide
432	HOSH	hydrogen thioperoxide
433	H₂S₂	Disulfane	¹A	C₂
434	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
435	H₂Se₂	hydrogen diselenide
436	CH₂OH	Hydroxymethyl radical	²A	C₁
437	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
438	CH₃O^-	methoxy anion	¹A₁	C_3v
439	CH₃O⁺	Methoxy cation	³A₁	C_3v
440	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
441	NH₂OH	hydroxylamine	¹A^'	C_s
442	NH₂OH⁺	Hydroxylamine cation
443	NH₃O	Ammonia Oxide	¹A₁	C_3v
444	H₂POH	Phosphinous acid	¹A₁^'	CS trans
445	H₂POH	Phosphinous acid	¹A₁^'	CS cis
446	H₃PO	Phosphine oxide	¹A₁	C_3v
447	CH₃OH	Methyl alcohol	¹A^'	C_s
448	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
449	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
450	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
451	CH₃SH	Methanethiol	¹A^'	C_s
452	CH₃SH⁺	Methanethiol cation	²A^"	C_s
453	SiH₃OH	silanol
454	NH₂OH₂⁺	protonated hydroxylamine
455	NH₃OH⁺	N-protonated hydroxylamine
456	H₂OH₂O	water dimer	¹A^'	C_s
457	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
458	LiF	lithium fluoride	¹Σ	C_∞v
459	LiCl	lithium chloride	¹Σ	C_∞v
460	NaF	sodium fluoride	¹Σ	C_∞v
461	NaF⁺	sodium fluoride cation	²Σ	C_∞v
462	NaCl	Sodium Chloride	¹Σ	C_∞v
463	LiBr	Lithium Bromide	¹Σ	C_∞v
464	LiF⁺	lithium fluoride cation	²Π	C_∞v
465	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
466	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
467	ZnF	Zinc monofluoride	²Σ	C_∞v
468	CaBr	Calcium monobromide
469	BF	Boron monofluoride	¹Σ	C_∞v
470	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
471	AlCl	Aluminum monochloride	¹Σ	C_∞v
472	ScF	Scandium monofluoride	¹Σ	C_∞v
473	BBr	Boron monobromide	¹Σ	C_∞v
474	GaF	Gallium monofluoride	¹Σ	C_∞v
475	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
476	AlBr	Aluminum monobromide
477	GaCl	Gallium monochloride	¹Σ_G	C_∞v
478	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
479	GaBr	Gallium monobromide
480	CF	Fluoromethylidyne	²Π	C_∞v
481	SiF	silicon monofluoride	²Π	C_∞v
482	SiF^-	silicon monofluoride anion	³Σ	C_∞v
483	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
484	SiCl	Clorosilylidyne	²Π	C_∞v
485	CBr	Carbon monobromide	²Π	C_∞v
486	GeF	Germanium monofluoride	²Π	C_∞v
487	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
488	GeCl	Germanium monochloride	²Π	C_∞v
489	GeCl⁺	Germanium monochloride cation
490	SiBr	Silicon monobromide	²Π	C_∞v
491	SiBr⁺	Silicon monobromide cation
492	NCl	nitrogen monochloride	³Σ	C_∞v
493	AsF	Arsenic monofluoride	³Σ	C_∞v
494	AsF	Arsenic monofluoride	¹Δ	C_∞v
495	NBr	nitrogen monobromide	³Σ^-	C_∞v
496	AsCl	Arsenic monochloride	³Σ	C_∞v
497	PBr	Phosphorus monobromide
498	FO	Oxygen monofluoride	²Π	C_∞v
499	ClO	Monochlorine monoxide	²Π	C_∞v
500	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
501	SF	Monosulfur monofluoride	²Π	C_∞v
502	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
503	SCl	sulfur monochloride	²Π	C_∞v
504	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
505	BrO	Bromine monoxide	²Π	C_∞v
506	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
507	BrO⁺	Bromine monoxide cation
508	SeF	Selenium monofluoride	²Π	C_∞v
509	SBr	Sulfur monobromide radical
510	SBr⁺	Sulfur monobromide cation
511	SeCl	Selenium monochloride	²Π	C_∞v
512	SeBr	Selenium monobromide
513	BrCl	Bromine monochloride	¹Σ	C_∞v
514	F₂	Fluorine diatomic	¹Σ_g	D_∞h
515	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
516	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
517	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
518	ClF⁺	clorine monofluoride cation	²Π	C_∞v
519	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
520	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
521	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
522	BrF	Bromine monofluoride	¹Σ	C_∞v
523	Br₂	Bromine diatomic	¹Σ_g	D_∞h
524	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
525	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
526	HCF	Fluoromethylene	¹A^'	C_s
527	HCF	Fluoromethylene	³A^"	C_s
528	HCCl	Chloromethylene	¹A^'	C_s
529	HCCl	Chloromethylene	³A^"	C_s
530	HSiF	fluorosilylene
531	HSiCl	Chlorosilylene
532	HSiBr	monobromosilylene
533	HOF	Hypofluorous acid	¹A^'	C_s
534	HOCl	hypochlorous acid	¹A^'	C_s
535	HOCl⁺	hypochlorous acid cation
536	HOBr	Hypobromous acid	¹A^'	C_s
537	HOBr⁺	Hypobromous acid cation	²A^"	C_s
538	F₂H⁺	Fluorine, protonated	¹A^'	C_s
539	ClFH⁺	Chlorine fluoride, F-protonated
540	FClH⁺	Chlorine fluoride, Cl-protonated
541	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
542	CH₂Br	bromomethyl radical
543	CH₂F	fluoromethyl radical	²A	C_s
544	CH₂F⁺	fluoromethyl cation
545	CH₂Cl⁺	chloromethyl cation
546	CH₂Cl	chloromethyl radical	²A^'	C_s
547	CH₂Cl	chloromethyl radical	²B₁	C_2v
548	NH₂Cl	chloramine	¹A^'	C_s
549	CH₃F⁺	methyl fluoride cation
550	CD₃F	methylfluoride-d3	¹A₁	C_3v
551	CH₃F	Methyl fluoride	¹A₁	C_3v
552	CD₃Cl	methyl chloride d3	¹A₁	C_3v
553	CH₃Cl	Methyl chloride	¹A₁	C_3v
554	SiH₃F	monofluorosilane	¹A₁	C_3v
555	SiH₃Cl	chlorosilane	¹A₁	C₁
556	CH₃Br	methyl bromide	¹A₁	C_3v
557	GeH₃F	monofluorogermane
558	GeH₃Cl	monochlorogermane
559	NH₃Cl⁺	protonated monochloroammonia
560	CH₃ClH⁺	methyl chloride, protonated
561	NH₄Cl	Ammonium chloride
562	LiNe⁺	Lithium Neon cation
563	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
564	Ar₂	Argon diatomic	¹S_g	D_∞h
565	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
566	Li₃	Lithium trimer	²B₂	C_2v
567	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
568	C₃	carbon trimer	¹Σ_g	D_∞h
569	C₃	carbon trimer	¹A₁	C_2v
570	SiC₂	Silicon dicarbide
571	C₃H₄	cyclopropene	¹A₁	C_2v
572	CH₂CCH₂	allene	¹A₁	D_2d
573	CH₃CCH	propyne	¹A^'	C_3v
574	C₃H₅	Allyl radical	²A₂	C_2v
575	CH₂CHCH₃	Propene	¹A^'	C_s
576	C₃H₇	n-Propyl radical	²A^"	C₁
577	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
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	OBrO	Bromine dioxide radical	²B₁	C_2v
713	PF₂	Phosphorus difluoride
714	PF₂⁺	Phosphorus difluoride cation
715	FClO	chlorosyl fluoride	¹A^'	C_s
716	ClOF	Chlorine hypofluorite	¹A^'	C_s
717	SF₂	sulfur difluoride	¹A₁	C_2v
718	SF₂^-	sulfur difluoride anion	²A^'	C_s
719	SF₂^-	sulfur difluoride anion	²Π	D_∞h
720	SCl₂	Sulfur dichloride	¹A₁	C_2v
721	SeF₂	Selenium difluoride
722	SeCl₂	Selenium Dichloride
723	SBr₂	Sulfur dibromide
724	SeBr₂	Selenium dibromide
725	Br₃^-	tribromide anion
726	SFCl	Sulfur chloride fluoride
727	HCCF	Fluoroacetylene	¹Σ	C_∞v
728	HFCO⁺	formyl fluoride cation	²A^'	C_s
729	CHF₂	difluoromethyl radical	²A	C_s
730	CHF₂⁺	difluoromethyl cation
731	CHFCl	Chlorofluoromethyl radical
732	CHFCl⁺	Chlorofluoromethyl cation
733	CHCl₂⁺	dichloromethyl cation
734	NHF₂	difluoramine
735	NHCl₂	dichloroamine
736	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
737	SiH₂F₂	difluorosilane
738	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
739	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
740	CH₂Br₂	dibromomethane	¹A₁	C_2v
741	CH₃MgBr	Methyl Magnesium Bromide
742	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
743	CH₂FOH	fluoromethanol
744	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
745	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
746	C₄	Carbon tetramer	³Σ_g	D_∞h
747	C₄	Carbon tetramer
748	C₄H₄	Tetrahedrane
749	C₄H₆	1-Methylcyclopropene	¹A	C₁
750	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
751	Li₃N	trilithium nitride	¹A^'	D_3h
752	C₂N₂	Cyanogen	¹Σ_g	D_∞h
753	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
754	H₂CNCN	cyanamide, methylene
755	HNCCNH	Ethenediimine
756	CH₇N₃	triaminomethane
757	C₃O	Tricarbon monoxide	¹Σ	C_∞v
758	ONNO	NO dimer	¹A_g	trans C2H
759	ONNO	NO dimer	¹A₁	cis C2V
760	S₂N₂	Disulfur dinitride	¹A_G	D_2h
761	NO₃^-	nitrate anion	¹A₁^'	D_3h
762	SO₃	Sulfur trioxide	¹A₁^'	D_3h
763	SO₃^--	Sulfate dianion
764	S₄	Sulfur tetramer
765	S₄	Sulfur tetramer
766	S₄	Sulfur tetramer
767	HNO₃	Nitric acid	¹A^'	C_s
768	C₃H₂O	Propadienal
769	C₃H₂O	Propadienal
770	C₂H₂O₂	Ethanedial	¹A_g	C_2h
771	CH₃NO₂	Methane, nitro-	¹A^'	C_s
772	H₃AlO₃	Aluminum hydroxide
773	CH₂CHCHO	Acrolein	¹A^'	C_s
774	CH₂CHCHO	Acrolein
775	CH₃COCH₂	Acetonyl radical	²A^"	C_s
776	CH₃CH₂CHO	Propanal	¹A^'	C_s
777	Li₂F₂	Lithium fluoride dimer
778	CF₂O	Carbonic difluoride	¹A₁	C_2v
779	CF₂O⁺	Carbonic difluoride cation
780	Cl₂CS	Thiophosgene	¹A₁	C_2v
781	BF₃	Borane, trifluoro-	¹A^'	D_3h
782	BF₃⁺	boron trifluoride cation
783	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
784	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
785	BCl₃⁺	Boron Trichloride cation
786	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
787	CF₂Cl	difluorochloromethyl radical
788	CFCl₂	dichlorofluoromethyl radical
789	ClO₂F	Chloryl fluoride	¹A^'	C_s
790	SSCl₂	Thiothionyl chloride
791	NF₃	Nitrogen trifluoride	¹A₁	C_3v
792	HClO₃	Chloric Acid	¹A	C₁
793	CHF₃	Methane, trifluoro-	¹A₁	C_3v
794	SiHF₃	trifluorosilane
795	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
796	AsF₃H⁺	Arsenic trifluoride, protonated
797	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
798	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
799	CH₂CHCH₂F	Allyl Fluoride
800	CH₂CHCH₂F	Allyl Fluoride
801	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
802	B₅H₉	pentaborane9
803	C₅H₈	Bicyclo[1.1.1]pentane
804	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
805	B₂O₃	diboron trioxide
806	B₂O₃	diboron trioxide
807	C₃H₃NO	Isoxazole	¹A^'	C_s
808	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
809	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
810	CHCl₂CCH	3,3-dichloropropyne
811	C₃H₂O₃	vinylene carbonate
812	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
813	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
814	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
815	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
816	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
817	C₆H₁₂O	Oxepane
818	SF₆	Sulfur Hexafluoride	¹A_1G	O_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	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	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	ScH⁺	Scandium monohydride cation	sch+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	CH₄⁺	Methane cation	ch4+
63	SiH₄⁺	Silane cation	sih4+
64	SnH₄	Stannane	snh4
65	N^-	Nitrogen atom anion	n-
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	NH	Imidogen	nh
70	NH^-	Imidogen anion	nh-
71	NH⁺	imidogen cation	nh+
72	PH^-	phosphorus monohydride anion	ph-
73	PH⁺	phosphorus monohydride cation	ph+
74	SbH	Antimony monohydride	sbh
75	ND₂	Amidogen-d2	nd2
76	NH₂^-	amino anion	nh2-
77	PH₂	Phosphino radical	ph2
78	PH₂^-	Phosphino anion	ph2-
79	PH₂⁺	Phosphino cation	ph2+
80	AsH₂	Arsenic dihydride	ash2
81	ND₃	Ammonia-d3	nd3
82	AsH₃	Arsine	ash3
83	SbH₃	Stibine	sbh3
84	O^-	Oxygen atom anion	o-
85	Cr	Chromium atom	cr
86	Te	Tellurium atom	te
87	Te⁺	Tellurium atom cation	te+
88	DO	Hydroxyl-d	od
89	DS	Mercapto-d	ds
90	CrH	Chromium hydride	crh
91	TeH	Telluryl radical	teh
92	D₂O	Deuterium oxide	d2o
93	D₂S	Hydrogen sulfide-d2	d2s
94	H₂Te	Hydrogen Telluride	h2te
95	Mn	Manganese atom	mn
96	I	Iodine atom	iodine
97	I^-	Iodine atom anion	iodine-
98	I⁺	Iodine atom cation	iodine+
99	DF	Hydrofluoric acid-d	df
100	DCl	Hydrochloric acid-d	dcl
101	HI	Hydrogen iodide	hi
102	HI⁺	Hydrogen iodide cation	hi+
103	H₂F⁺	dihydrogen fluoride cation	h2f+
104	H₂I⁺	Iodonium	h2i+
105	Ne^-	Neon atom anion	ne-
106	Ar^-	Argon atom anion	ar-
107	Ar⁺	Argon atom cation	ar+
108	Fe	Iron atom	fe
109	Xe	Xenon atom	xe
110	NeH⁺	neon hydrogen cation	neh+
111	XeH⁺	Xenon, protonated	xeh+
112	Co	Cobalt atom	cobalt
113	Ni	Nickel atom	ni
114	Li₂^-	lithium diatomic anion	li2-
115	Li₂⁺	lithium diatomic cation	li2+
116	NaLi^-	lithium sodium anion	lina-
117	NaLi⁺	lithium sodium cation	lina+
118	LiK	Lithium Potassium	lik
119	NaK	Sodium Potassium	nak
120	NaK⁺	Sodium Potassium diatomic cation	nak+
121	K₂	Potassium diatomic	k2
122	Cu₂	Copper diatomic	cu2
123	LiBe	Lithium Beryllium	libe
124	LiMg	Lithium magnesium	limg
125	NaBe	Sodium Beryllium	nabe
126	NaMg	Sodium Magnesium	namg
127	Be₂^-	Beryllium diatomic anion	be2-
128	Be₂⁺	Beryllium diatomic cation	be2+
129	Mg₂^-	magnesium diatomic anion	mg2-
130	Mg₂⁺	magnesium diatomic cation	mg2+
131	B₂^-	Boron diatomic anion	b2-
132	Al₂	Aluminum diatomic	al2
133	Al₂^-	aluminum diatomic anion	al2-
134	Al₂⁺	aluminum diatomic cation	al2+
135	Ga₂H₆	digallane	ga2h6
136	BC^-	boron monocarbide anion	bc-
137	BC⁺	boron monocarbide cation	bc+
138	C₂^-	carbon diatomic anion	c2-
139	SiC^-	silicon monocarbide anion	sic-
140	SiC⁺	silicon monocarbide cation	sic+
141	Si₂	Silicon diatomic	si2
142	Si₂^-	silcon diatomic anion	si2-
143	Si₂⁺	silcon diatomic cation	si2+
144	Ge₂	Germanium diatomic	ge2
145	C₂H⁺	Ethynyl cation	c2h+
146	ZnCH₂	Zinc methylene	znch2
147	CCH₂	vinylidene	vinylidene
148	CuCH₃	monomethyl copper	cuch3
149	ZnCH₃	Zinc monomethyl	znch3
150	C₂H₄^-	Ethylene anion	c2h4-
151	CH₃CH	methylmethylene	ch3ch
152	CH₂SiH₂	silaethylene	ch2sih2
153	C₂H₅⁺	Ethyl cation	c2h5+
154	C₂H₆⁺	ethane cation	c2h6+
155	CH₃SiH₃	methyl silane	ch3sih3
156	GeH₃CH₃	methyl germane	geh3ch3
157	C₂H₇⁺	Ethane, protonated	c2h7+
158	LiN⁺	Lithium Nitride cation	lin+
159	BeN^-	Beryllium mononitride anion	ben-
160	BN^-	boron nitride anion	bn-
161	AlN^-	aluminum mononitride anion	aln-
162	AlN⁺	aluminum mononitride cation	aln+
163	BN⁺	boron nitride cation	bn+
164	AlN	Aluminum nitride	aln
165	CN⁺	Cyano cation	cn+
166	CP	Carbon monophosphide	cp
167	CP^-	carbon monophosphide anion	cp-
168	CP⁺	carbon monophosphide cation	cp+
169	SiN	Silicon nitride	sin
170	SiN^-	silicon mononitride anion	sin-
171	SiN⁺	silicon mononitride cation	sin+
172	SiP^-	Silicon monophosphide anion	sip-
173	SiP⁺	Silicon monophosphide cation	sip+
174	TiN	Titanium mononitride	tin
175	PN^-	phosphorus nitride anion	pn-
176	PN⁺	phosphorus nitride cation	pn+
177	P₂^-	phosphorus diatomic anion	p2-
178	P₂⁺	phosphorus diatomic cation	p2+
179	SbN	Antimony nitride	sbn
180	As₂	Arsenic diatomic	as2
181	HNB	hydrogen nitrogen boron	hnb
182	HNC	hydrogen isocyanide	hnc
183	HCN^-	Hydrogen cyanide anion	hcn-
184	HCP	Phosphaethyne	hcp
185	NNH	Dinitrogen monohydride	nnh
186	HPO	Hydrogen phosphorus oxide	hpo
187	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
188	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
189	H₂CN⁺	hydrocyanonium cation	h2cn+
190	HCNH⁺	N-protonated HCN	hcnh+
191	P₂H₄	Diphosphine	p2h4
192	CH₃PH₂	Methyl phosphine	ch3ph2
193	CH₃NH₃⁺	protonated methylamine	ch3nh3+
194	LiO^-	lithium oxide anion	lio-
195	LiO⁺	lithium oxide cation	lio+
196	NaO^-	sodium oxide anion	nao-
197	NaO⁺	sodium oxide cation	nao+
198	KO	Potassium monoxide	ko
199	KO⁺	Potassium monoxide cation	ko+
200	CuO	Copper Monoxide	cuo
201	BeO^-	Beryllium monoxide anion	beo-
202	BeS	beryllium sulfide	bes
203	MgO	magnesium oxide	mgo
204	MgO^-	magnesium oxide anion	mgo-
205	MgO⁺	magnesium oxide cation	mgo+
206	MgS	magnesium sulfide	mgs
207	MgS^-	magnesium sulfide anion	mgs-
208	MgS⁺	magnesium sulfide cation	mgs+
209	CaS	Calcium sulfide	cas
210	ZnO	zinc monoxide	zno
211	ZnS	Zinc sulfide	zns
212	BeS^-	Beryllium monosulfide anion	bes-
213	BeS⁺	Beryllium monosulfide cation	bes+
214	BO^-	boron monoxide anion	bo-
215	AlO	Aluminum monoxide	alo
216	AlO^-	Aluminum monoxide anion	alo-
217	AlO⁺	aluminum monoxide cation	alo+
218	BS	boron sulfide	bs
219	BS^-	boron monosulfide anion	bs-
220	BS⁺	boron monosulfide cation	bs+
221	AlS	Aluminum sulfide	als
222	AlS^-	aluminum monosulfide anion	als-
223	AlS⁺	aluminum monosulfide cation	als+
224	BO⁺	boron monoxide cation	bo+
225	CS	carbon monosulfide	cs
226	CS^-	carbon monosulfide anion	cs-
227	CS⁺	carbon monosulfide cation	cs+
228	SiO^-	silicon monoxide anion	sio-
229	SiO⁺	silicon monoxide cation	sio+
230	SiS^-	silicon monosulfide anion	sis-
231	SiS⁺	silicon monosulfide cation	sis+
232	CSe^-	Carbon monoselenide anion	cse-
233	CSe⁺	Carbon monoselenide cation	cse+
234	NS⁺	nitrogen sulfide cation	ns+
235	PO^-	phosphorus monoxide anion	po-
236	PO⁺	phosphorus monoxide cation	po+
237	PS^-	phosphorus monosulfide anion	ps-
238	PS⁺	phosphorus monosulfide cation	ps+
239	AsO	Arsenic monoxide	aso
240	SO^-	sulfur monoxide anion	so-
241	S₂^-	sulfur diatomic anion	s2-
242	S₂⁺	sulfur diatomic cation	s2+
243	SeO^-	selenium monoxide anion	seo-
244	SeO⁺	selenium monoxide cation	seo+
245	SeS	Selenium monosulfide	ses
246	SeS^-	selenium monosulfide anion	ses-
247	SeS⁺	selenium monosulfide cation	ses+
248	TeO	Tellurium monoxide	teo
249	Se₂^-	selenium diatomic anion	se2-
250	Se₂⁺	selenium diatomic cation	se2+
251	Te₂	Tellurium diatomic	te2
252	NaOH	sodium hydroxide	naoh
253	KOH	Potassium hydroxide	koh
254	MgOH	magnesium hydroxide	mgoh
255	CaOH	Calcium monohydroxide	caoh
256	HCS	Thioformyl radical	hcs
257	HCS^-	Thioformyl anion	hcs-
258	HCS⁺	Thioformyl cation	hcs+
259	HNO^-	Nitrosyl hydride anion	hno-
260	HNS	Sulfur imide	hns
261	HNS^-	Sulfur imide anion	hns-
262	HO₂^-	Hydroperoxy anion	ho2-
263	CH₃O	Methoxy radical	ch3o
264	CH₃S	thiomethoxy	ch3s
265	NH₂SH	Thiohydroxylamine	nh2sh
266	NH₃S	sulfidoazane	nh3s
267	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
268	CH₃SeH	Methane selenol	ch3seh
269	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
270	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
271	H₂ONH₃	Water Ammonia Dimer	h2onh3
272	LiCl^-	lithium chloride anion	licl-
273	LiCl⁺	lithium chloride cation	licl+
274	NaF^-	sodium fluoride anion	naf-
275	KF	Potassium Fluoride	kf
276	NaCl^-	sodium chloride anion	nacl-
277	NaCl⁺	sodium chloride cation	nacl+
278	KCl	Potassium Chloride	kcl
279	CuF	Copper monofluoride	cuf
280	LiBr^-	lithium bromide anion	libr-
281	LiBr⁺	lithium bromide cation	libr+
282	CuCl	Copper monochloride	cucl
283	NaBr	Sodium Bromide	nabr
284	NaBr^-	sodium bromide anion	nabr-
285	NaBr⁺	sodium bromide cation	nabr+
286	KBr	Potassium Bromide	kbr
287	LiI	Lithium Iodide	lii
288	NaI	Sodium Iodide	nai
289	KI	Potassium Iodide	ki
290	LiF^-	lithium fluoride anion	lif-
291	BeF	Beryllium monofluoride	bef
292	BeF⁺	Beryllium monofluoride cation	bef+
293	BeCl	beryllium monochloride	becl
294	MgF	Magnesium monofluoride	mgf
295	MgF^-	magnesium fluoride anion	mgf-
296	CaF	Calcium monofluoride	caf
297	MgCl	magnesium monochloride	mgcl
298	MgCl^-	magnesium monochloride anion	mgcl-
299	MgCl⁺	magnesium monochloride cation	mgcl+
300	CaCl	calcium monochloride	cacl
301	TiCl	Titanium Monochloride	ticl
302	ZnF^-	Zinc monofluoride anion	znf-
303	ZnF⁺	Zinc monofluoride cation	znf+
304	ZnCl	Zinc monochloride	zncl
305	BeCl^-	beryllium monochloride anion	becl-
306	BeCl⁺	beryllium monochloride cation	becl+
307	BF^-	Boron monofluoride anion	bf-
308	BF⁺	Boron monofluoride cation	bf+
309	AlF^-	Aluminum monofluoride anion	alf-
310	AlF⁺	Aluminum monofluoride cation	alf+
311	BCl	boron monochloride	bcl
312	BCl^-	boron monochloride anion	bcl-
313	BCl⁺	boron monochloride cation	bcl+
314	AlCl^-	aluminum monochloride anion	alcl-
315	AlCl⁺	aluminum monochloride cation	alcl+
316	AlI	Aluminum monoiodide	ali
317	CF^-	carbon monofluoride anion	cf-
318	CF⁺	carbon monofluoride cation	cf+
319	CCl	carbon monochloride	ccl
320	CCl^-	carbon monochloride anion	ccl-
321	CCl⁺	carbon monochloride cation	ccl+
322	SiCl^-	silicon monochloride anion	sicl-
323	SiCl⁺	silicon monochloride cation	sicl+
324	NF	nitrogen fluoride	nf
325	NF^-	nitrogen monofluorine anion	nf-
326	NF⁺	nitrogen monofluoirde cation	nf+
327	NCl^-	nitrogen monochloride anion	ncl-
328	NCl⁺	nitrogen monochloride cation	ncl+
329	PF	phosphorus monofluoride	pf
330	PF^-	phosphorus monofluoride anion	pf-
331	PF⁺	phosphorus monofluoride cation	pf+
332	PCl	phosphorus chloride	pcl
333	PCl^-	phosphorus monochloride anion	pcl-
334	PCl⁺	phosphorus monochloride cation	pcl+
335	SbF	Antimony monofluoride	sbf
336	SbCl	Antimony monochloride	sbcl
337	FO^-	flourine oxide anion	fo-
338	FO⁺	fluorine monoxide cation	fo+
339	ClO^-	chlorine monoxide anion	clo-
340	SF^-	sulfur monofluoride anion	sf-
341	SCl^-	sulfur monochloride anion	scl-
342	IO	Iodine monoxide	io
343	ClF^-	clorine monofluoride anion	clf-
344	BrF^-	bromine fluoride anion	brf-
345	BrF⁺	bromine fluoride cation	brf+
346	BrCl^-	bromine chloride anion	brcl-
347	BrCl⁺	bromine chloride cation	brcl+
348	IF	Iodine monofluoride	if
349	ICl	Iodine monochloride	icl
350	IBr	Iodine monobromide	ibr
351	I₂	Iodine diatomic	i2
352	I₂⁺	Iodine diatomic cation	i2+
353	CHBr	bromomethylene	chbr
354	DOCl	Hypochlorous acid-d	docl
355	HOI	Hypoiodous acid	hoi
356	FHF	Hydrogen difluoride	fhf
357	FHF^-	Hydrogen difluoride anion	fhf-
358	NH₂F	monofluoroamine	nh2f
359	H₂F₂	Hydrogen fluoride dimer	h2f2
360	CH₃Cl⁺	Methyl chloride cation	ch3cl+
361	SiH₃Br	bromosilane	sih3br
362	CH₃I	methyl iodide	ch3i
363	SiH₃I	Silyl Iodide	sih3i
364	Ne₂	Neon diatomic	ne2
365	C₃⁺	carbon trimer cation	c3+
366	C₃H₃	cyclopropenyl radical	cpr
367	C₃H₃	Propargyl radical	propargyl
368	C₃H₃^-	Propargyl anion	c3h3-
369	C₃H₃⁺	cyclopropenyl cation	cpr+
370	C₃H₃⁺	Propargyl cation	c3h3+
371	C₃H₅⁺	Allyl cation	allyl+
372	CH₃CHCH	1-propenyl radical	ch3chch
373	Zn(CH₃)₂	dimethyl zinc	dmz
374	C₃H₆	Cyclopropane	c3h6
375	C₃H₇⁺	cyclopropane, protonated	c3h7+
376	CH₃CHCH₃	Isopropyl radical	isopropyl
377	C₃H₈	Propane	propane
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	NF₂	Difluoroamino radical	nf2
514	NF₂⁺	Difluoroamino cation	nf2+
515	F₂O	Difluorine monoxide	f2o
516	SF₂⁺	sulfur difluoride cation	sf2+
517	Cl₂O	Dichlorine monoxide	cl2o
518	BrOCl	Bromine hypochlorite	brocl
519	BrOBr	Bromine oxide	brobr
520	F₃^-	trifluoride anion	f3-
521	Cl₃^-	trichloride anion	cl3-
522	I₃^-	triiodide	i3-
523	HCCF⁺	fluoroacetylene cation	hccf+
524	HCCCl	Chloroacetylene	hcccl
525	HCCBr	bromoacetylene	hccbr
526	HFCO	formyl fluoride	hfco
527	COHCl	Formyl chloride	cohcl
528	COHBr	Formyl bromide	cohbr
529	BHF₂	Difluoroborane	bhf2
530	BHCl₂	Borane, dichloro-	bhcl2
531	CHCl₂	dichloromethyl radical	chcl2
532	CHBr₂	dibromomethyl radical	chbr2
533	HOClO	Chlorous acid	hoclo
534	CH₂FCl	fluorochloromethane	ch2fcl
535	CH₂BrF	Methane, bromofluoro-	ch2fbr
536	CH₂FI	fluoroiodomethane	ch2fi
537	CH₂ClI	chloroiodomethane	ch2cli
538	CH₂BrI	bromoiodomethane	ch2bri
539	CH₂I₂	Diiodomethane	ch2i2
540	SiH₂Cl₂	dichlorosilane	sih2cl2
541	CH₂CHF⁺	fluoroethene cation	ch2chf+
542	C₂H₃Cl	Ethene, chloro-	ch2chcl
543	C₂H₃Br	vinyl bromide	c2h3br
544	C₂H₃I	Vinyl iodide	c2h3i
545	CH₃OCl	methyl hypochlorite	ch3ocl
546	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
547	CHClCH₃	1-chloroethyl radical	chclch3
548	C₂H₅F	fluoroethane	c2h5f
549	CH₃CH₂Cl	Ethyl chloride	c2h5cl
550	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
551	C₂H₅Br	Ethyl bromide	etbr
552	C₂H₅I	Ethyl iodide	c2h5i
553	XeF₂	Xenon difluoride	xef2
554	C₄⁺	Carbon tetramer cation	c4+
555	C₄H₂	Diacetylene	c4h2
556	C₄H₂⁺	diacetlyene cation	c4h2+
557	C₂H₃CCH	1-Buten-3-yne	c2h3cch
558	C₄H₄	cyclobutadiene	cbd
559	H₂CCCCH₂	Butatriene	h2cccch2
560	C₄H₆	Cyclobutene	c822355
561	C₄H₆	Methylenecyclopropane	c6142730
562	CH₂CCHCH₃	1,2-Butadiene	butad12
563	CH₂CHCHCH₂	1,3-Butadiene	c106990
564	CH₃CCCH₃	2-Butyne	c503173
565	CHCCH₂CH₃	1-Butyne	c107006
566	CH₃CHCHCH₂	methylallyl radical	c4h7
567	C₄H₈	methylcyclopropane	mcp
568	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
569	CH₂CHCH₂CH₃	1-Butene	bute1
570	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
571	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
572	B(CH₃)₃	trimethylborane	bme3
573	Al(CH₃)₃	trimethyl aluminum	tma
574	C(CH₃)₃	Tert-butyl radical	tbutyl
575	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
576	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
577	CH₃CH(CH₃)CH₃	Isobutane	isobutane
578	SiH(CH₃)₃	trimethylsilane	trimsi
579	C₂N₂⁺	Cyanogen cation	c2n2+
580	P₄	Phosphorus tetramer	p4
581	As₄	Arsenic tetramer	as4
582	HCCCN	Cyanoacetylene	hcccn
583	C₃H₃N	acrylonitrile	ch2chcn
584	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
585	CH₃N₃	methyl azide	ch3n3
586	NH₂CCNH₂	Diaminoacetylene	daa
587	NH₂CH₂CN	Aminoacetonitrile	aan
588	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
589	C₂H₅CN	ethyl cyanide	c2h5cn
590	CH₅N₃	Guanidine	guanidine
591	C₄H₆	Bicyclo[1.1.0]butane	c157335
592	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
593	H₂NCHCHNH₂	diaminoethylene	dae
594	CH₆N₃⁺	guanidinium	ch6n3+
595	C₃H₇N	Cyclopropylamine	cpram
596	C₃H₇N	Azetidine	azet
597	C₄H₈	cyclobutane	cbutane
598	C₂H₈N₂	Ethylenediamine	ethdiam
599	CH₃NHNHCH₃	dimethyl hydrazine	dmh
600	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
601	N(CH₃)₃	Trimethylamine	trimeam
602	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
603	P(CH₃)₃	trimethylphosphine	tmp
604	N(SiH₃)₃	trisilylamine	tsa
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	Na₂O₂	disodium dioxide	na2o2
610	K₂O₂	dipotassium dioxide	k2o2
611	B₂O₂	Diboron dioxide	b2o2
612	CO₃	Carbon trioxide	co3
613	CO₃^--	carbonate	co3--
614	CS₃^--	Carbonotrithioate	cs3--
615	NO₃	Nitrogen trioxide	no3
616	NO₃⁺	nitrogen trioxide cation	no3+
617	SO₃^-	Sulfur trioxide anion	so3-
618	SO₃⁺	Sulfur trioxide cation	so3+
619	SeO₃	selenium trioxide	seo3
620	TeO₃	Tellurium trioxide	teo3
621	HCO₃^-	bicarbonate anion	hco3-
622	HSO₃	Hydroxysulfonyl radical	hso3
623	NH₂NO₂	nitramide	nh2no2
624	C₂H₂CO	cyclopropenone	c2h2co
625	HCCCHO	2-propynal	hcccho
626	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
627	H₂CO₃	Carbonic acid	h2co3
628	H₂CS₃	thiocarbonic acid	h2cs3
629	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
630	H₂SO₃	Sulfurous acid	h2so3
631	C₂H₃NO	Nitrosoethylene	c2h3no
632	CH₃NCO	methylisocyante	ch3nco
633	HOCH₂CN	cyanomethanol	hoch2cn
634	CH₃COO^-	acetate anion	ch3coo-
635	CH₃NO₂	Methane, nitro-	ch3no2
636	CH₃ONO	Methyl nitrite	ch3ono
637	NH₂COOH	Carbamic acid	nh2cooh
638	H₃BO₃	Boric acid	h3bo3
639	H₃CO₃⁺	carbonic acid, protonated	h3co3+
640	C₃H₄O	2-Propyn-1-ol	c107197
641	C₃H₄O	allenol	c9000071
642	C₃H₄O	Cyclopropanone	cpone
643	C₃H₄O	Methylketene	c6004440
644	NH₂CONH₂	Urea	urea
645	NH₂CONH₂⁺	Urea cation	urea+
646	NH₂CSNH₂	Thiourea	thiourea
647	C₂H₄O₂	1,3-dioxetane	c2h4o2
648	CH₃COOH	Acetic acid	ch3cooh
649	CH₃OCHO	methyl formate	ch3ocho
650	CHOCH₂OH	hydroxy acetaldehyde	haa
651	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
652	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
653	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
654	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
655	HCOOHH₂O	Formic acid water dimer	hcoohh2o
656	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
657	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
658	CH₃C(OH)=NH	Ethaninidic acid	eia
659	CH₃CHNOH	Acetaldoxime	acetaldoxime
660	CH₃CONH₂	Acetamide	acetamide
661	HCONHCH₃	N-methylformamide	nmfa
662	CH₃CSNH₂	Ethanethioamide	ch3csnh2
663	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
664	H₂NCOHNH₂⁺	urea, protonated	ureah+
665	C₂H₅OO	ethylperoxy radical	c2h5oo
666	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
667	C₃H₅OH	Cyclopropanol	cproh
668	C₃H₆O	2-Propen-1-ol	c107186
669	C₃H₆O	Acetone enol	enol
670	C₃H₆O	Oxetane	oxetane
671	C₃H₆O	Propylene oxide	prox
672	CH₃COCH₃	Acetone	acetone
673	CH₃COCH₃^-	acetone anion	ch3coch3-
674	C₃H₆S	Thietane	thietane
675	C₃H₆S	Thiirane, methyl-	methiirane
676	CH₃CSCH₃	Thioacetone	ch3csch3
677	C₂H₆O₂	1,2-Ethanediol	ethdiol
678	CH₃OOCH₃	dimethylperoxide	dmp
679	CH₃SOCH₃	Dimethyl sulfoxide	dmso
680	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
681	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
682	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
683	HOCH₂CH₂NH₂	monoethanolamine	mea
684	C₃H₇OH	1-Propanol	proh
685	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
686	CH₃OC₂H₅	Ethane, methoxy-	etome
687	C₃H₇SH	1-Propanethiol	prsh
688	CH₃CHSHCH₃	2-Propanethiol	isoprsh
689	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
690	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
691	Na₂F₂	Sodium Fluoride Dimer	na2f2
692	Na₂Cl₂	Disodium dichloride	na2cl2
693	C₂F₂	difluoroacetylene	c2f2
694	C₂Cl₂	dichloroacetylene	c2cl2
695	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
696	FNO₂	Nitryl fluoride	fno2
697	FONO	Nitrosyl hypofluorite	fono
698	ClNO₂	Nitryl chloride	clno2
699	ClONO	chlorine nitrite	clono
700	BrONO	Bromine nitrite	brono
701	N₂F₂	(Z)-Difluorodiazene	n2f2_z
702	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
703	COFCl	Carbonic chloride fluoride	cofcl
704	CCl₂O	Phosgene	cl2co
705	COBr₂	Carbonic dibromide	cobr2
706	BF₃^-	Borane, trifluoro- anion	bf3-
707	BClF₂	Chlorodifluoroborane	bclf2
708	AlF₂Cl	Aluminum chloride difluoride	alclf2
709	ScF₃	Scandium trifluoride	ScF3
710	AlFCl₂	Aluminum dichloride fluoride	alcl2f
711	AlCl₃	Aluminum trichloride	alcl3
712	GaCl₃	Gallium trichloride	gacl3
713	BBr₃	Boron tribromide	bbr3
714	AlBr₃	Aluminum Bromide	albr3
715	ClO₃	Chlorine trioxide	clo3
716	ClO₃^-	chlorate anion	clo3-
717	BrO₃^-	Bromate anion	bro3-
718	CF₃	Trifluoromethyl radical	cf3
719	CF₃^-	Trifluoromethyl anion	cf3-
720	CF₃⁺	Trifluoromethyl cation	cf3+
721	SiF₃	Silicon trifluoride radical	sif3
722	SiF₃⁺	Silicon trifluoride cation	sif3+
723	CCl₃	Trichloromethyl radical	ccl3
724	CCl₃^-	Trichloromethyl anion	ccl3-
725	CCl₃⁺	Trichloromethyl cation	ccl3+
726	SiCl₃	trichlorosilyl radical	sicl3
727	SiCl₃⁺	trichlorosilyl cation	sicl3+
728	CBr₃	tribromomethyl radical	cbr3
729	FOOF	Perfluoroperoxide	foof
730	F₂SO	Thionyl Fluoride	f2so
731	ClOOCl	Dichlorine dioxide	cloocl
732	FSSF	Difluorodisulfane	fssf
733	S₂F₂	Thio-thionyl fluoride	s2f2
734	SOCl₂	thionyl chloride	socl2
735	SeOCl₂	selenium oxychloride	seocl2
736	NF₃^-	Nitrogen trifluoride anion	nf3-
737	NF₃⁺	Nitrogen trifluoride cation	nf3+
738	PF₃	Phosphorus trifluoride	pf3
739	NCl₃	nitrogen trichloride	ncl3
740	AsF₃	Arsenic trifluoride	asf3
741	PCl₃	Phosphorus trichloride	pcl3
742	SbF₃	Antimony Trifluoride	sbf3
743	AsCl₃	Arsenous trichloride	ascl3
744	SbCl₃	Antimony Trichloride	sbcl3
745	NBr₃	Nitrogen Tribromide	nbr3
746	PBr₃	Phosphorus tribromide	pbr3
747	AsBr₃	Arsenic tribromide	asbr3
748	NI₃	Nitrogen triiodide	ni3
749	PI₃	Phosphorus triiodide	pi3
750	ClSSCl	Disulfur dichloride	s2cl2
751	SF₃	Sulfur trifluoride	sf3
752	ClF₃	Chlorine trifluoride	clf3
753	BrF₃	Bromine trifluoride	brf3
754	IF₃	iodone trifluoride	if3
755	CHF₂Cl	difluorochloromethane	chf2cl
756	CHFCl₂	fluorodichloromethane	chfcl2
757	CDCl₃	trichloromethane-d	cdcl3
758	CHCl₃	Chloroform	chcl3
759	SiHCl₃	Trichlorosilane	sihcl3
760	CHFClBr	fluorochlorobromomethane	chfclbr
761	CHBrCl₂	Methane, bromodichloro-	chbrcl2
762	CHF₂I	difluoroiodomethane	chf2i
763	CHBr₂F	dibromofluoromethane	chbr2f
764	CHFClI	fluorochloroiodomethane	chfcli
765	CHCl₂I	dichloroiodomethane	chcl2i
766	CHClBr₂	Methane, dibromochloro-	chclbr2
767	CHBr₃	bromoform	chbr3
768	CHI₃	Iodoform	chi3
769	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
770	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
771	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
772	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
773	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
774	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
775	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
776	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
777	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
778	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
779	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
780	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
781	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
782	CH₃COF	Acetyl fluoride	ch3cof
783	CH₂ClCHO	chloroacetaldehyde	ch2clcho
784	CH₃COCl	Acetyl Chloride	ch3cocl
785	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
786	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
787	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
788	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
789	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
790	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
791	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
792	CH₂CFCH₃	2-fluoropropene	2fpro
793	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
794	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
795	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
796	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
797	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
798	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
799	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
800	CH₂FCH₂CH₃	1-Fluoropropane	prf1
801	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
802	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
803	CH₃CH₂CH₂Br	n-propyl bromide	prbr
804	CH₃CHBrCH₃	i-propyl bromide	iprbr
805	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
806	C₅H₄	pentatetraene	ptrene
807	C₅H₅	cyclopentadienyl radical	c5h5
808	C₅H₅^-	cylopentadienyl anion	c5h5-
809	C₅H₆	1,3-Cyclopentadiene	c542927
810	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
811	C₅H₆	3-Penten-1-yne, (E)-	c2004695
812	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
813	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
814	C₅H₆	Cyclopropylacetylene	c6746947
815	C₅H₆	Propellane	propellane
816	C₅H₇	1,3-pentadienyl radical	pdyl
817	C₅H₇	cyclopentenyl radical	cpyl
818	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
819	C₅H₈	1,2-Pentadiene	c591957
820	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
821	C₅H₈	1,3-Pentadiene, (E)-	c2004708
822	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
823	C₅H₈	1,4-Pentadiene	c591935
824	C₅H₈	1-pentyne	a1pentyne
825	C₅H₈	2,3-Pentadiene	c591968
826	C₅H₈	Cyclobutane, methylene-	c1120565
827	C₅H₈	Cyclopentene	c142290
828	C₅H₈	Ethenylcyclopropane	c693867
829	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
830	C₅H₁₀	1-Butene, 2-methyl-	c563462
831	C₅H₁₀	2-Butene, 2-methyl-	c513359
832	C₅H₁₀	2-Pentene, (E)-	c646048
833	C₅H₁₀	2-Pentene, (Z)-	c627203
834	C₅H₁₀	Cyclopentane	c287923
835	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
836	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
837	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
838	C₅H₁₂	Butane, 2-methyl-	buta2
839	C₅H₁₂	Pentane	pentane
840	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
841	Si(CH₃)₄	tetramethylsilane	tms
842	N₂O₃	Dinitrogen trioxide	n2o3
843	C₃H₂N₂	Malononitrile	c3h2n2
844	CH₂N₄	1H-Tetrazole	1htz
845	C₃H₃N₂	imidazolyl radical	im
846	C₃H₃N₂^-	imidizolyl anion	im-
847	C₂H₃N₃	1H-1,2,4-Triazole	c288880
848	C₄H₄N	pyrrolide radical	c4h4n
849	C₄H₄N^-	pyrrolide anion	c4h4n-
850	C₃H₄N₂	1H-Imidazole	1himidaz
851	C₃H₄N₂	1H-Pyrazole	1hpyraz
852	C₃H₄N₂	2H-Imidazole	imid2h
853	C₃H₄N₂	4H-Imidazole	imid4h
854	C₄H₅N	(E)-2-Butenenitrile	c627269
855	C₄H₅N	(Z)-2-Butenenitrile	c1190767
856	C₄H₅N	2H-pyrrole	pyrrole2
857	C₄H₅N	3H-pyrrole	pyrrole3
858	C₄H₅N	Cyclopropanecarbonitrile	c5500210
859	C₄H₅N	Pyrrole	pyrrole
860	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
861	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
862	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
863	C₄H₆N⁺	pyrrole, protonated	ppyr
864	C₃H₆N₂	3-Aminopropionitrile	c151188
865	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
866	CH₃CH₂CH₂CN	Butanenitrile	c109740
867	C₅H₈	Bicyclo[2.1.0]pentane	c185944
868	C₅H₈	Spiropentane	c157404
869	C₄H₉N	Cyclobutylamine	cbam
870	C₄H₉N	Pyrrolidine	pyrrolidine
871	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
872	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
873	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
874	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
875	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
876	NH(C₂H₅)₂	diethylamine	dea
877	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
878	C₃O₂⁺	Carbon suboxide cation	c3o2+
879	MgCO₃	Magnesium Carbonate	mgco3
880	BeCO₃	Beryllium Carbonate	beco3
881	CaCO₃	Calcium Carbonate	caco3
882	ONONO	Nitrosyl nitrite	onono
883	PO₄^---	phosphate	po4---
884	SO₄^--	sulfate	so4--
885	HOONO₂	peroxy nitric acid	hoono2
886	HSO₄^-	bisulfate anion	hso4-
887	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
888	C₃H₂O₂	Propiolic acid	c3h2o2
889	CHOCOOH	oxo acetic acid	oaa
890	CHOOCHO	diformyl ether	choocho
891	H₂SO₄	Sulfuric acid	h2so4
892	H₂SeO₄	Selenic acid	h2seo4
893	C₃H₃NO	Oxazole	oxazole
894	C₃H₃NS	Thiazole	thiazole
895	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
896	CH₃NO₃	Methyl nitrate	ch3no3
897	H₃PO₄	Phosphoric Acid	h3po4
898	C₄H₄O	Furan	furan
899	C₄H₄O⁺	Furan cation	furan+
900	CH₃COCCH	3-butyn-2-one	c1423605
901	C₄H₄S	Thiophene	furans
902	C₄H₄Se	selenophene	c4h4se
903	C₃H₄O₂	β–Propiolactone	beta
904	C₃H₄O₂	2-Propenoic acid	propenoic2
905	C₃H₄O₂	Methyl glyoxal	megly
906	C₃H₄O₂	propanedial	propanedial
907	C₃H₄O₂	propenalol	propenalol
908	HOCHCCHOH	allenediol	aldiol
909	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
910	C₂H₄O₃	trioxolane124	triox
911	HOCH₂COOH	Hydroxyacetic acid	hac
912	CH₂CHCONH₂	Acrylamide	c79061
913	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
914	CH₅N₃S	Hydrazinecarbothioamide	c79196
915	H₂NCH₂COOH	Glycine	glycine
916	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
917	C₄H₆O	cis-2-butenal	butenal2c
918	C₄H₆O	Cyclobutanone	cbutone
919	C₄H₆O	Furan, 2,3-dihydro-	furan23h
920	C₄H₆O	Furan, 2,5-dihydro-	furan25h
921	CH₂CHOCHCH₂	Vinyl ether	vinylether
922	CHOCHCHCH₃	2-Butenal	butenal2
923	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
924	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
925	CH₂CHSCHCH₂	Divinyl sulfide	divis
926	C₂H₆N₂O	Urea, methyl-	c598505
927	C₃H₆O₂	1,3-Dioxolane	dioxolane
928	CH₃CH₂COOH	Propanoic Acid	propanoic
929	CH₃COOCH₃	methyl acetate	aame
930	HCOOC₂H₅	Ethyl formate	faee
931	C₂H₆O₂S	Dimethyl sulfone	c67710
932	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
933	C₃H₇NO	dimethylformamide	dmf
934	C₃H₇NO	Propanamide	propanam
935	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
936	C₄H₈O	Cyclobutanol	c2919235
937	C₄H₈O	Furan, tetrahydro-	thf
938	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
939	CH₃COCH₂CH₃	2-Butanone	buta2one
940	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
941	CHOCH₂CH₂CH₃	Butanal	butanal
942	C₄H₈S	Thiophene, tetrahydro-	tht
943	C₃H₈O₂	1,3-Propanediol	c504632
944	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
945	C₃H₈O₂	Methane, dimethoxy-	c109875
946	C₃H₈O₂	Propylene glycol	c57556
947	C₃H₈S₂	1,3-Propanedithiol	c109808
948	C₄H₁₀O	1-Butanol	butanol1
949	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
950	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
951	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
952	C₄H₁₀O	Ethoxy ethane	etoet
953	C₄H₁₀O	Methyl propyl ether	meopr
954	C₄H₁₀O	Propane, 2-methoxy-	c598538
955	C₄H₁₀O⁺	1-Butanol cation	butanol1+
956	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
957	C₂H₅SC₂H₅	Diethyl sulfide	etset
958	C₄H₉SH	1-Butanethiol	bush
959	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
960	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
961	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
962	FNO₃	Fluorine nitrate	fno3
963	ClONO₂	Chlorine nitrate	clono2
964	BrONO₂	Bromine nitrate	brono2
965	TiCl₄	Titanium tetrachloride	ticl4
966	ClO₄^-	perchlorate anion	clo4-
967	BF₄^-	tetrafluoroboron anion	bf4-
968	ClFO₃	Perchloryl fluoride	clfo3
969	SO₂F₂	Sulfuryl fluoride	so2f2
970	SO₂Cl₂	Sulfuryl chloride	so2cl2
971	F₃NO	Nitrogen trifluoride oxide	f3no
972	F₃PO	Phosphoryl fluoride	pf3o
973	Cl₃PO	Phosphoryl chloride	pcl3o
974	CF₄	Carbon tetrafluoride	cf4
975	SiF₄	Silicon tetrafluoride	sif4
976	TiF₄	Titanium tetrafluoride	tif4
977	CFCl₃	Trichloromonofluoromethane	cfcl3
978	CF₃Br	Bromotrifluoromethane	cf3br
979	GeF₄	Germanium tetrafluoride	gef4
980	CCl₄	Carbon tetrachloride	ccl4
981	CCl₄⁺	Carbon tetrachloride cation	ccl4+
982	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
983	SiCl₄	Silane, tetrachloro-	sicl4
984	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
985	CF₃I	trifluoroiodomethane	cf3i
986	CBrCl₃	Methane, bromotrichloro-	cbrcl3
987	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
988	GeCl₄	Germanium Tetrachloride	gecl4
989	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
990	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
991	CCl₃I	trichloroiodomethane	ccl3i
992	CFBr₃	fluorotribromomethane	cfbr3
993	CFClBrI	fluorochlorobromoiodomethane	cfclbri
994	CBr₃Cl	tribromochloromethane	cbr3cl
995	CF₂I₂	difluorodiiodomethane	cf2i2
996	CBr₄	Carbon tetrabromide	cbr4
997	CCl₂I₂	dichlorodiiodomethane	ccl2i2
998	SiBr₄	Silicon tetrabromide	sibr4
999	CBr₃I	tribromoiododmethane	cbr3i
1000	GeBr₄	Germanium tetrabromide	gebr4
1001	CI₄	tetraiodomethane	ci4
1002	SiI₄	silicon tetraiodide	sii4
1003	ClOF₃	Chlorine trifluoride oxide	clof3
1004	SF₄	Sulfur tetrafluoride	sf4
1005	SeF₄	Selenium tetrafluoride	sef4
1006	SCl₄	Sulfur tetrachloride	scl4
1007	C₂HF₃	Trifluoroethylene	c2hf3
1008	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
1009	CHClCCl₂	Trichloroethylene	chclccl2
1010	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1011	HClO₄	perchloric acid	hclo4
1012	HSO₃F	Fluorosulfonic acid	hso3f
1013	CF₃OH	trifluoromethanol	cf3oh
1014	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
1015	CHClCCHCl	1,3-dichloroallene	chclcchcl
1016	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
1017	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
1018	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1019	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
1020	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1021	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1022	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1023	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1024	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1025	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1026	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1027	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1028	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
1029	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1030	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1031	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1032	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1033	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1034	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
1035	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1036	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1037	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1038	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1039	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1040	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
1041	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1042	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1043	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1044	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1045	C₄H₉F	1-fluorobutane	butaf1
1046	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1047	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1048	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1049	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1050	XeF₄	Xenon tetrafluoride	xef4
1051	C₂H₂N₂O	Furazan	furazan
1052	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1053	NH₃BF₃	Amminetrifluoroboron	nh3bf3
1054	C₆H₂	hexatriyne	c6h2
1055	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1056	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1057	C₆H₄	Benzyne	benzyne
1058	C₆H₅	phenyl	phenyl
1059	C₆H₅^-	phenyl anion	phenyl-
1060	C₆H₆	Prismane	prismane
1061	C₆H₆	1,2,4,5-Hexatetraene	ht1245
1062	C₆H₆	2,4-Hexadiyne	hexadiyne
1063	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1064	C₆H₆	Benzene	benzene
1065	C₆H₆	Benzvalene	bv
1066	C₆H₆	Dewar Benzene	dewar
1067	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
1068	C₆H₆	Trimethylenecycopropane	tmcp
1069	C₆H₆⁺	Benzene cation	c6h6+
1070	C₆H₇⁺	benzene, protonated	c6h7+
1071	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1072	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1073	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1074	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1075	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1076	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1077	C₆H₈	3-Methylenecyclopentene	c930267
1078	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1079	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1080	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1081	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1082	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1083	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1084	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1085	C₆H₁₀	1,5-Hexadiene	c592427
1086	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1087	C₆H₁₀	1-Hexyne	hexyne1
1088	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1089	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1090	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1091	C₆H₁₀	2-Hexyne	c764352
1092	C₆H₁₀	3-Hexyne	hexyne3
1093	C₆H₁₀	cyclohexene	cyclohexene
1094	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1095	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1096	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1097	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1098	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1099	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1100	C₆H₁₂	(E)-2-Hexene	e2hexene
1101	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1102	C₆H₁₂	(E)-hex-3-ene	e3hexene
1103	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1104	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1105	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1106	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1107	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1108	C₆H₁₂	3-methylenepentane	c760214
1109	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1110	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1111	C₆H₁₂	Cyclohexane	cyclohexane
1112	C₆H₁₂	Cyclopentane, methyl-	c96377
1113	C₆H₁₂	Ethylcyclobutane	c4806615
1114	C₆H₁₂	hex-1-ene	hexene1
1115	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1116	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1117	C₆H₁₄	Hexane	hexane
1118	C₆H₁₄	Pentane, 2-methyl-	penta2
1119	C₆H₁₄	Pentane, 3-methyl-	penta3
1120	C₄N₂	2-Butynedinitrile	c4n2
1121	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
1122	C₄H₂N₂	Fumaronitrile	c4h2n2
1123	C₂H₂N₄	sym-tetrazine	ttz
1124	C₃H₃N₃	1,3,5-Triazine	triazine135
1125	CH₃N₅	5-Aminotetrazole	c4418615
1126	C₄H₄N₂	1,3-Diazine	diazine13
1127	C₄H₄N₂	Pyrazine	pyrazine
1128	C₄H₄N₂	Pyridazine	pyridazine
1129	C₄H₄N₂	Succinonitrile	c110612
1130	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1131	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1132	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1133	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1134	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1135	C₅H₅N	Pyridine	pyridine
1136	B₃N₃H₆	borazine	borazine
1137	C₆H₆	Fulvene	fulvene
1138	C₅H₆N⁺	Pyridinium	c5h6n
1139	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1140	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1141	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1142	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1143	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1144	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1145	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1146	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1147	C₅H₉N	Pentanenitrile	c110598
1148	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1149	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1150	C₅H₁₁N	Cyclopentanamine	cypentam
1151	C₅H₁₁N	Piperidine	piper
1152	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1153	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1154	Li₂CO₃	Lithium Carbonate	li2co3
1155	Na₂CO₃	Sodium Carbonate	na2co3
1156	C₂O₄^--	oxalate anion	c2o4
1157	MgSO₄	Magnesium Sulfate	mgso4
1158	N₂O₄	Dinitrogen tetroxide	n2o4
1159	C₂H₂O₄	Oxalic Acid	oxalic
1160	C₂H₃NO₃	Oxamic acid	oxamic
1161	C₄H₄O₂	2(5H)-Furanone	furanone
1162	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1163	C₂H₄N₂O₂	Oxalamide	oxalamide
1164	C₂H₄N₂S₂	Ethanedithioamide	c79403
1165	C₂H₄CO₃	Ethylene carbonate	etco3
1166	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1167	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1168	C₂H₄O₄	Formic acid dimer	fadimer
1169	C₄H₅NO	3-Methylisoxazole	isox3m
1170	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1171	C₄H₅NS	4-Methylthiazole	c693958
1172	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1173	C₅H₆O	2H-Pyran	pyran2
1174	C₅H₆O	2-methylfuran	furan2m
1175	C₅H₆O	3-Methylfuran	furan3m
1176	C₅H₆O	Pentadienal	pdal
1177	C₅H₆S	Thiophene, 2-methyl-	c554143
1178	C₅H₆S	Thiophene, 3-methyl-	c616444
1179	C₄H₆O₂	2,3-Butanedione	c431038
1180	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1181	C₄H₆O₂	Crotonic Acid	crot
1182	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1183	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1184	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1185	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1186	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1187	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1188	C₄H₆OS	Vinyl sulfoxide	c1115157
1189	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1190	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1191	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1192	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1193	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1194	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1195	C₄H₇NO	2-Pyrrolidinone	c616455
1196	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1197	C₄H₇NO	Methacrylamide	c79390
1198	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1199	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1200	C₃H₇ONO	Propyl nitrite	prono
1201	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1202	CH₃CH(NH₂)COOH	Alanine	alanine
1203	CH₃NHCH₂COOH	Sarcosine	sarcosine
1204	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1205	NH₂COOC₂H₅	Urethane	urethane
1206	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1207	C₅H₈O	Cyclopentanone	c120923
1208	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1209	C₅H₈O	Methyl cyclopropyl ketone	c765435
1210	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1211	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1212	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1213	C₄H₈O₂	1,3-Dioxane	dioxan13
1214	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1215	C₄H₈O₂	1,4-Dioxane	dioxan14
1216	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1217	C₄H₈O₂	Ethyl acetate	c141786
1218	C₄H₈OS	s-Ethyl thioacetate	c625605
1219	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1220	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1221	C₄H₉NO	Butanamide	c541355
1222	C₄H₉NO	Propanamide, 2-methyl-	c563837
1223	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1224	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1225	C₅H₁₀O	2-methylbutyraldehyde	2meba
1226	C₅H₁₀O	2-Pentanone	mpk
1227	C₅H₁₀O	3-Pentanone	dek
1228	C₅H₁₀O	Cyclopentanol	c96413
1229	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1230	C₅H₁₀O	Pentanal	pal
1231	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1232	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1233	C₅H₁₀S	Cyclopentanethiol	c1679078
1234	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1235	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1236	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1237	C₄H₁₀O₂	1,3-Butanediol	budiol13
1238	C₄H₁₀O₂	1,4-Butanediol	budiol14
1239	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1240	C₄H₁₀OS	Diethyl sulfoxide	c70291
1241	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1242	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1243	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1244	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1245	C₅H₁₂O	1-Pentanol	pentanol1
1246	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1247	C₅H₁₂O	2-Pentanol	peol2
1248	C₅H₁₂O	3-Pentanol	pentan3ol
1249	C₅H₁₂O	Butane, 1-methoxy-	meobu
1250	C₅H₁₂O	Propane, 1-ethoxy-	proet
1251	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1252	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1253	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1254	C₅H₁₂S	1-Pentanethiol	c110667
1255	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1256	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1257	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1258	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1259	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1260	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1261	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1262	C₄F₂	difluorobutadiyne	c4f2
1263	ClCOClCO	Oxalyl chloride	oxcl
1264	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1265	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1266	B₂F₄	Diboron tetrafluoride	b2f4
1267	B₂Cl₄	Diboron tetrachloride	b2cl4
1268	C₂F₄	Tetrafluoroethylene	c2f4
1269	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1270	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1271	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1272	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1273	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1274	C₂FCl₃	fluorotrichloroethene	c2fcl3
1275	C₂Cl₄	Tetrachloroethylene	c2cl4
1276	C₂Br₄	tetrabromoethene	c2br4
1277	CF₃OF	Trifluoromethylhypofluorite	cf3of
1278	SiF₅^-	silicon pentafluoride anion	sif5-
1279	SOF₄	Sulfur tetrafluoride oxide	sof4
1280	AsF₅	Arsenic pentafluoride	asf5
1281	PCl₅	Phosphorus pentachloride	pcl5
1282	SF₅	Sulfur pentafluoride	sf5
1283	SF₅⁺	pentafluoro sulfur cation	sf5+
1284	SbCl₅	Antimony pentachloride	sbcl5
1285	BrF₅	bromine pentafluoride	brf5
1286	ClF₅	chlorinepentafluoride	clf5
1287	IF₅	pentafluoroiodine	if5
1288	CF₃CHO	trifluoroacetaldehyde	cf3cho
1289	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1290	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1291	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1292	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1293	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1294	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1295	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1296	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1297	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1298	CF₃COOH	trifluoroacetic acid	cf3cooh
1299	C₄H₃ClO	Furan, 2-chloro	fur2cl
1300	C₄H₃ClO	Furan,3-chloro	fur3cl
1301	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1302	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1303	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1304	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1305	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1306	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1307	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1308	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1309	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1310	C₄H₈O₂	Butanoic acid	bua
1311	C₆H₅CH₂	benzyl radical	benzyl
1312	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1313	C₆H₅CH₃	toluene	toluene
1314	C₇H₈	cycloheptatriene	cht
1315	C₇H₈	Norbornadiene	norbor
1316	C₇H₈	Quadricyclane	qucy
1317	C₇H₁₂	Norbornane	nor
1318	C₇H₁₄	cycloheptane	c7h14
1319	C₇H₁₆	2-methylhexane	2mhex
1320	C₇H₁₆	3-methylhexane	hex3m
1321	C₇H₁₆	heptane	heptane
1322	CH(CN)₃	tricyanomethane	mecn3
1323	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1324	C₆H₇N	2-Methylpyridine	mp
1325	C₆H₅NH₂	aniline	aniline
1326	C₆H₁₃N	2-Methylpiperidine	pip2m
1327	C₆H₁₃N	cyclohexanamine	cham
1328	C₆H₁₅N	triethylamine	tea
1329	N₂O₅	Dinitrogen pentoxide	n2o5
1330	C₄H₂O₃	Maleic Anhydride	malan
1331	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1332	C₅H₄O₂	furfural	furfural
1333	C₆H₅O	phenoxy radical	phenoxy
1334	C₅H₅NO	2(1H)-Pyridinone	c72762006
1335	C₅H₅NO	2(3H)-Pyridinone	c9000048
1336	C₅H₅NO	2(5H)-Pyridinone	c9000037
1337	C₅H₅NO	2-Pyridinol	c109104
1338	C₅H₅NO	3(2H)-Pyridinone	c9000004
1339	C₅H₅NO	3(4H)-Pyridinone	c9000026
1340	C₅H₅NO	3(6H)-Pyridinone	c9000015
1341	C₅H₅NO	3-Pyridinol	c109002
1342	C₅H₅NO	4(1H)-Pryidinone	c9000060
1343	C₅H₅NO	4(3H)-Pryidinone	c9000059
1344	C₅H₅NO	4-Pyridinol	c626642
1345	C₆H₅OH	phenol	phenol
1346	C₆H₆O	2,4-Cyclohexadienone	c24599573
1347	C₆H₆O	2,5-Cyclohexadienone	c5664335
1348	C₆H₅SH	Benzenethiol	phsh
1349	HO₂CCHNH₂CH₂OH	Serine	serine
1350	C₅H₈O₂	Acetylacetone	acac
1351	C₄H₈O₂S	Sulfolane	sulfolane
1352	C₇H₁₀	Norbornene	norbornene
1353	CH(C₂H₃)₃	trivinyl methane	tvm
1354	C₆H₁₀O	cyclohexanone	chexo
1355	C₆H₁₂O	hexanal	c6h12o
1356	C₃H₇OC₃H₇	di-n-propyl ether	propr
1357	F₂CCCF₂	tetrafluoroallene	pfa
1358	CF₃COO^-	trifluoro acetate anion	cf3coo-
1359	CF₃COF	trifluoroacetyl fluoride	cf3cof
1360	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1361	PF₆	Hexafluorophosphate neutral	pf6
1362	PF₆^-	Hexafluorophosphate ion	pf6-
1363	SeF₆	Selenium hexafluoride	sef6
1364	SF₅Cl	sulfur chloropentafluoride	sf5cl
1365	CF₃CHF₂	pentafluoroethane	cf3chf2
1366	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1367	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1368	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1369	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1370	C₆H₅F	Fluorobenzene	bzf
1371	C₆H₅Cl	chlorobenzene	bzcl
1372	C₆H₅Br	bromobenzene	bzbr
1373	C₈H₆	Calicene	calicene
1374	C₆H₅CCH	phenylacetylene	phac
1375	C₈H₆	benzocyclobutadiene	bcbd
1376	C₈H₆	Pentalene	pentalene
1377	C₆H₅CHCH₂	Styrene	styrene
1378	C₈H₈	cubane	cubane
1379	C₈H₈	cyclooctatetraene	cot
1380	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1381	CH₃C₆H₄CH₃	meta-xylene	mxylene
1382	CH₃C₆H₄CH₃	paraxylene	pxylene
1383	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1384	C₈H₁₆	cyclooctane	cyclooct
1385	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1386	C₈H₁₈	Octane	c8h18
1387	C₆H₅CN	phenyl cyanide	phcn
1388	C₆H₁₂N₂	Triethylenediamine	ted
1389	C₄O₄^--	squarate dianion	c4o4--
1390	S₄N₄	Tetrasulfur tetranitride	s4n4
1391	S₈	Octasulfur	s8
1392	C₆H₄O₂	parabenzoquinone	pbq
1393	C₄H₄N₂O₂	Uracil	uracil
1394	C₆H₅CHO	benzaldehyde	benzal
1395	C₆H₅OCH₃	Anisole	anisole
1396	C₅H₉NO₂	Proline	proline
1397	C₆H₁₂O₂	Methyl pivalate	c598981
1398	C₆H₁₂O₂	Hexanoic acid	hexa
1399	C₄F₄	tetrafluorcyclobutadiene	c4f4
1400	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1401	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1402	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1403	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1404	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1405	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1406	C₂F₆	hexafluoroethane	c2f6
1407	C₂Cl₆	hexachloroethane	c2cl6
1408	IF₇	Iodine heptafluoride	if7
1409	C₆H₄F₂	metadifluorobenzene	mdfb
1410	C₆H₄F₂	orthodifluorobenzene	odfb
1411	C₆H₄F₂	1,4-difluorobenzene	pdfb
1412	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1413	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1414	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1415	C₆H₅NO	nitrosobenzene	bzno
1416	C₉H₈	Indene	indene
1417	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1418	C₉H₁₂	n-propyl benzene	prbz
1419	C₉H₂₀	Nonane	nonane
1420	C(CN)₄	tetracyanomethane	c5n4
1421	C₅H₄N₄	purine	purine
1422	C₈H₇N	Indole	indole
1423	C₃H₃N₃O₃	cyanuric acid	cyanuric
1424	C₆H₅NO₂	Nitrobenzene	c6h5no2
1425	C₆H₅COOH	benzoic acid	benzo
1426	CH₃COC₆H₅	acetophenone	acph
1427	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1428	C₃F₆	hexafluoropropene	c3f6
1429	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1430	C₈H₁₈O	1-Octanol	octanol
1431	C₁₀H₈	Azulene	azu
1432	C₁₀H₈	naphthalene	naph
1433	C₁₀H₁₀	bullvalene	bullv
1434	C₁₀H₁₆	adamantane	adamantane
1435	C₆N₄	Tetracyanoethylene	tcne
1436	C₆N₄^-	tetracyanoethylene anion	tcne-
1437	C₁₀H₂₂	Decane	decane
1438	C₄F₆	perfluorobutadiene	c4f6
1439	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1440	C₃F₈	perfluoropropane	c3f8
1441	Fe(CO)₅	Iron pentacarbonyl	ipc
1442	Fe(C₅H₅)₂	ferrocene	fecp2
1443	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1444	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1445	C₁₂H₈	Acenaphthylene	acenaph
1446	C₁₂H₈	biphenylene	biph
1447	C₁₂H₁₀	biphenyl	biphenyl
1448	C₁₂H₁₀	Heptalene	heptalene
1449	C₆H₁₂O₆	Inositol	inositol
1450	C₆F₆	hexafluorobenzene	c6f6
1451	S₂F₁₀	disulphur decafluoride	s2f10
1452	C₁₃H₁₀	Fluorene	fluorene
1453	C₁₄H₁₀	Anthracene	anth
1454	C₁₄H₁₀	Phenanthrene	phenanthrene
1455	C₁₄H₁₄	Bibenzyl	bibenzyl
1456	C₁₂H₁₀N₂	azobenzene	azobenzene
1457	C₆H₅COC₆H₅	benzophenone	benzophenone
1458	C₁₆H₁₀	Pyrene	pyrene
1459	C₁₈H₁₂	Tetracene	tetracene
1460	C₁₉H₁₆	Triphenylmethane	tpm
1461	C₂₄H₁₂	Coronene	coronene
1462	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