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

List of which calculations are completed at MP2=FULL /TZVP

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	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	CH	Methylidyne	²Π_1/2	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	GeH	germylidene	²Π	C_∞v
85	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
88	CH₂	Methylene	¹A₁	C_2v
89	CH₂^-	methylene anion	²B₁	C_2v
90	CH₂⁺	methylene cation	²A₁	C_2v
91	CH₂⁺	methylene cation	²Π	D_∞h
92	SiH₂	silicon dihydride	³B₁	C_2v
93	GeH₂	germylene	¹A₁	C_2v
94	GeH₂^-	germylene anion	²B₁	C_2v
95	CH₃	Methyl radical	²A₁	D_3h
96	CH₃^-	methyl anion	¹A₁	C_3v
97	CH₃⁺	methyl cation	¹A₁^'	D_3h
98	SiH₃	Silyl radical	²A₁	C_3v
99	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
100	GeH₃	Germyl radical	²A₁	C_3v
101	GeH₃⁺	germyl cation	¹A₁^'	D_3h
102	CD₄	methane-d4	¹A₁	T_d
103	CH₂D₂	methane-d2	¹A₁	C_2v
104	CH₃D	methane-d	¹A₁	C_3v
105	CH₄	Methane	¹A₁	T_d
106	CH₄^-	Methane anion	²A₁	T_d
107	CH₄^-	Methane anion	²A₁	C_3v
108	CHD₃	methane-d3	¹A₁	C_3v
109	SiH₂D₂	silane-d2
110	SiH₄	Silane	¹A₁	T_d
111	GeH₄	Germane	¹A₁	T_d
112	SiH₅⁺	Silane, protonated
113	N	Nitrogen atom	⁴S	K_h
114	N	Nitrogen atom	²D	K_h
115	N⁺	Nitrogen atom cation	³P	K_h
116	P	Phosphorus atom	⁴S	K_h
117	V	Vanadium atom	⁴F	K_h
118	V⁺	Vanadium atom cation	⁵D	K_h
119	As	Arsenic atomic	⁴S	K_h
120	As^-	Arsenic anion	³P	K_h
121	As⁺	Arsenic cation	³P	K_h
122	PH	phosphorus monohydride	³Σ^-	C_∞v
123	AsH	Arsenic monohydride	³Σ	C_∞v
124	AsH	Arsenic monohydride	¹Σ	C_∞v
125	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
126	NH₂	Amino radical	²B₁	C_2v
127	NH₂⁺	Amino cation	³B₁	C_2v
128	NH₂⁺	Amino cation	¹A₁	C_2v
129	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
130	NH₃	Ammonia	¹A₁	C_3v
131	NH₃^-	Ammonia anion	²A₁	C_3v
132	NH₃⁺	ammonia cation	²A₂^"	D_3h
133	PH₃	Phosphine	¹A₁	C_3v
134	PH₃⁺	Phosphine cation	²A₁	C_3v
135	AsH₃	Arsine	¹A₁	C_3v
136	AsH₃⁺	Arsine cation	²A₁	C_3v
137	AsH₄⁺	Arsonium
138	NH₄	Ammonium radical
139	NH₄⁺	ammonium cation	¹A₁	T_d
140	PH₄	Phosphoranyl radical
141	PH₄⁺	phosphonium cation
142	O	Oxygen atom	³S	K_h
143	O⁺	Oxygen atom cation	⁴S	K_h
144	S	Sulfur atom	³P	K_h
145	S	Sulfur atom
146	S^-	Sulfur atom anion	²P	K_h
147	S⁺	Sulfur atom cation	⁴S	K_h
148	Se	Selenium atom	³P	K_h
149	Se^-	Selenium atom anion	²P	K_h
150	Se⁺	Selenium atom cation	⁴S	K_h
151	OH	Hydroxyl radical	²Π	C_∞v
152	OH^-	hydroxide anion	¹Σ	C_∞v
153	OH⁺	hydoxyl cation	³Σ	C_∞v
154	HS	Mercapto radical	²Π	C_∞v
155	HS^-	mercapto anion	¹Σ	C_∞v
156	HS⁺	sulfur monohydride cation	³Σ	C_∞v
157	CrH	Chromium hydride	⁶Σ	C_∞v
158	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
159	HSe	Selenium monohydride	²Π	C_∞v
160	HSe^-	selenium monohydride anion	¹Σ	C_∞v
161	HSe⁺	selenium monohydride cation	³Σ	C_∞v
162	H₂O	Water	¹A₁	C_2v
163	H₂O^-	water anion	²A₁	C_2v
164	H₂O^-	water anion	²A^'	C_s
165	H₂O⁺	water cation	²B₁	C_2v
166	HDO	Water-d1	¹A₁	C_2v
167	H₂S	Hydrogen sulfide	¹A₁	C_2v
168	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
169	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
170	H₂Se	Hydrogen selenide	¹A₁	C_2v
171	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
172	H₃O⁺	hydronium cation	¹A₁	C_3v
173	H₃S⁺	Sulfonium cation	¹A₁	C_3v
174	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
175	F	Fluorine atom	²P	K_h
176	F^-	Fluorine atom anion	¹S	K_h
177	F⁺	Fluorine atom cation	³S	K_h
178	F⁺	Fluorine atom cation	¹D	K_h
179	Cl	Chlorine atom	²P	K_h
180	Cl^-	Chlorine atom anion	¹S	K_h
181	Cl⁺	Chlorine atom cation	³P	K_h
182	Cl⁺	Chlorine atom cation	¹D	K_h
183	Br	Bromine atom	²P	K_h
184	Br^-	Bromine atom anion	¹S	K_h
185	Br⁺	Bromine atom cation	³P	K_h
186	HF	Hydrogen fluoride	¹Σ	C_∞v
187	HF^-	hydrogen fluoride anion	²Σ	C_∞v
188	HF⁺	hydrogen fluoride cation	²Π	C_∞v
189	HCl	Hydrogen chloride	¹Σ	C_∞v
190	HCl^-	hydrogen chloride anion	²Σ	C_∞v
191	HCl⁺	hydrogen chloride cation	²Π	C_∞v
192	HBr	hydrogen bromide	¹Σ	C_∞v
193	HBr^-	hydrogen bromide anion	²Σ	C_∞v
194	HBr⁺	hydrogen bromide cation	²Π	C_∞v
195	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
196	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
197	Ne	Neon atom	¹S	K_h
198	Ne	Neon atom
199	Ne⁺	Neon atom cation	²P	K_h
200	Ar	Argon atom	¹S	K_h
201	Kr	Krypton atom	¹S	K_h
202	Kr⁺	Krypton cation	²P	K_h
203	HeLi⁺	Helium Lithium cation
204	NeH	neon hydrogen	²Σ	C_∞v
205	ArH⁺	Argon hydride cation	¹Σ	C_∞v
206	KrH⁺	Protonated Krypton	¹Σ	C_∞v
207	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
208	Li₂	Lithium diatomic	¹Σ_g	D_∞v
209	NaLi	lithium sodium	¹Σ	C_∞v
210	LiK	Lithium Potassium	¹Σ	C_∞v
211	Na₂	Sodium diatomic	¹Σ_g	D_∞h
212	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
213	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
214	NaK	Sodium Potassium	¹Σ	C_∞v
215	NaK⁺	Sodium Potassium diatomic cation		1
216	K₂	Potassium diatomic	¹Σ_g	D_∞h
217	LiBe	Lithium Beryllium	²Σ	C_∞v
218	LiMg	Lithium magnesium	²Σ	C_∞v
219	NaBe	Sodium Beryllium	²Σ	C_∞v
220	NaMg	Sodium Magnesium	²Σ	C_∞v
221	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
222	Be₂	Beryllium diatomic	³Π_g	D_∞h
223	BeMg	Beryllium Magnesium	¹Σ	C_∞v
224	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
225	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
226	LiB	Lithium boride	³Π	C_∞v
227	LiAl	Lithium Aluminum
228	NaAl	Sodium aluminum	¹Σ	C_∞v
229	BeB	Beryllium monoboride	²Π	C_∞v
230	B₂	Boron diatomic	³Σ_g	D_∞h
231	B₂	Boron diatomic	¹Σ_g	D_∞h
232	B₂	Boron diatomic	⁵Σ_u	D_∞h
233	B₂⁺	Boron diatomic cation	²Π	D_∞h
234	BAl	Boron Aluminum	³Σ	C_∞v
235	BGa	Boron Gallium	³Σ	C_∞v
236	AlGa	Aluminum Gallium	³Σ	C_∞v
237	AlGa	Aluminum Gallium	¹Σ	C_∞v
238	Ga₂	Gallium diatomic	³P_iu
239	HBBH	Diborane(2)	³Σ_G	D_∞h
240	LiBH₄	Lithium borohydride	¹A₁	C_3v
241	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
242	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
243	B₂H₆	Diborane	¹A_g	D_2h
244	B₂H₆⁺	Diborane cation
245	Al₂H₆	dialane	¹A_G	D_2h
246	Ga₂H₆	digallane	¹A_G	D_2h
247	LiC	Lithium Carbide	⁴Σ	C_∞v
248	BeC	Beryllium Carbide	³Σ^-	C_∞v
249	BeC	Beryllium Carbide
250	CaC	Calcium monocarbide
251	BC	boron monocarbide	⁴Σ^-	C_∞v
252	AlC	Aluminum carbide	⁴Σ	C_∞v
253	BSi	Boron silicide	⁴Σ	C_∞v
254	BSi	Boron silicide	²Σ	C_∞v
255	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
256	C₂	Carbon diatomic	³Σ_g^-
257	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
258	SiC	silicon monocarbide	³Σ	C_∞v
259	SiC	silicon monocarbide	¹Σ	C_∞v
260	GeC	Germanium monocarbide	¹Σ	C_∞v
261	GeC	Germanium monocarbide
262	SiGe	Silicon Germanium
263	Ge₂	Germanium diatomic	³Σ_g	D_∞h
264	C₂H	Ethynyl radical	²Σ	C_∞v
265	C₂H^-	Ethynyl anion	¹Σ	C_∞v
266	C₂H₂	Acetylene	¹Σ_g	D_∞h
267	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
268	C₂H₂⁺	acetylene cation
269	CCH₂	vinylidene	³B₂	C_2v
270	H₂CC^-	vinylidene anion
271	HCCH^-	acetylene anion
272	HCCH^-	acetylene anion
273	Si₂H₂	disilyne
274	Si₂H₂	disilyne
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	CH₃Li	methyl lithium	¹A₁	C_3v
278	CH₂BH	methyleneborane	¹A₁	C_2v
279	C₂H₃	vinyl	²A^'	C_s
280	C₂H₃^-	vinyl anion	¹A^'	C_s
281	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
282	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
283	C₂H₄	Ethylene	¹A_g	D_2h
284	C₂H₄^-	Ethylene anion	²A_g	C_2h
285	C₂H₄⁺	Ethylene cation	²B₃	D₂
286	Si₂H₄	Disilene
287	Si₂H₄	Disilene
288	Si₂H₄	Disilene
289	CH₃BH₂	methylborane	¹A^'	C_s
290	C₂H₅	Ethyl radical	²A^'	C_s
291	C₂H₅^-	Ethyl anion	¹A^'	C_s
292	C₂H₆	Ethane	¹A_1g	D_3d
293	C₂H₆	Ethane	¹A₁^'	D_3h
294	C₂H₆⁺	ethane cation	²B_g	C_2h
295	C₂H₆⁺	ethane cation	²A_g	C_i
296	Si₂H₆	disilane	¹E_u	D_3d
297	C₂H₇⁺	Ethane, protonated	¹A	C₂
298	LiN	Lithium Nitride	³Σ	C_∞v
299	LiP	Lithium monophosphide
300	LiP	Lithium monophosphide
301	BeN	Beryllium mononitride	⁴Σ	C_∞v
302	BeN	Beryllium mononitride	²Π	C_∞v
303	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
304	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
305	MgN	Magnesium Nitride
306	MgN	Magnesium Nitride
307	BP	Boron monophosphide	³Π	C_∞v
308	BP	Boron monophosphide	¹Σ	C_∞v
309	AlP	Aluminum monophosphide	³Σ	C_∞v
310	AlP	Aluminum monophosphide	³Π	C_∞v
311	AlP	Aluminum monophosphide	¹Σ	C_∞v
312	GaN	Gallium mononitride	³Π	C_∞v
313	GaN	Gallium mononitride	¹Σ	C_∞v
314	GaP	Gallium monophosphide	³Σ	C_∞v
315	GaP	Gallium monophosphide	¹Σ	C_∞v
316	GaAs	Gallium arsenide	³Π
317	GaAs	Gallium arsenide	¹Σ
318	BN	boron nitride	³Π	C_∞v
319	BN	boron nitride	¹Σ	C_∞v
320	CN	Cyano radical	²Σ	C_∞v
321	CN^-	cyanide anion	¹Σ	C_∞v
322	SiP	Silicon monophosphide	²Π	C_∞v
323	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
324	N₂	Nitrogen diatomic
325	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
326	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
327	PN	Phosphorus mononitride	¹Σ	C_∞v
328	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
329	AsN	Arsenic mononitride	¹Σ	C_∞v
330	AsP	Arsenic monophosphide	¹Σ	C_∞v
331	HCN	Hydrogen cyanide	¹Σ	C_∞v
332	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
333	HNC⁺	hydrogen isocyanide cation
334	HCP⁺	Phosphaethyne cation
335	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
336	LiNH₂	lithium amide
337	HBNH	Boranimine	¹Σ	C_∞v
338	CNH₂	Aminomethylidyne radical	²B₂	C_2v
339	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
340	HCNH	methyleneazane	²A^'	CS cis
341	HCNH	methyleneazane	²A^'	CS trans
342	H₂NN	Isodiazene
343	N₂H₂	(E)-diazene	¹A_g	C_2h
344	N₂H₂	(Z)-Diazene	¹A₁	C_2v
345	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
346	CH₂NH	Methanimine	¹A^'	C_s
347	CH₂NH⁺	Methanimine cation
348	CHNH₂	aminomethylene
349	CHNH₂⁺	Aminocarbene cation
350	CH₂PH	Phosphaethene	¹A^'	C_s
351	BH₂NH₂	Boranamine
352	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
353	N₂H₄	Hydrazine	¹A	C₂
354	N₂H₄⁺	hydrazine cation	²A_G	C_2h
355	CH₃NH₂	methyl amine	¹A^'	C_s
356	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
357	SiH₃NH₂	Silane, amino
358	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
359	BH₃PH₃	borane phosphine
360	BH₃NH₃	borane ammonia	¹A₁	C_3v
361	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
362	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
363	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
364	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
365	N₂H₇⁺	ammonia ammonium dimer
366	LiO	lithium oxide	²Σ	C_∞v
367	LiS	Lithium monosulfide	²Π	C_∞v
368	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
369	NaO	sodium monoxide	²Σ	C_∞v
370	KO	Potassium monoxide	²Σ	C_∞v
371	KO⁺	Potassium monoxide cation	³Σ	C_∞v
372	NaS	Sodium sulfide	²Π	C_∞v
373	LiSe	Lithium monoselenide
374	BeO	beryllium oxide	¹Σ	C_∞v
375	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
376	CaO	Calcium monoxide	¹Σ	C_∞v
377	CaS	Calcium sulfide	¹Σ	C_∞v
378	BO	boron monoxide	²Σ	C_∞v
379	ScO	Scandium monoxide	²Σ	C_∞v
380	GaO	Gallium monoxide	²Σ	C_∞v
381	GaS	Gallium monosulfide
382	CO	Carbon monoxide	¹Σ	C_∞v
383	CO	Carbon monoxide	³Π	C_∞v
384	CO^-	carbon monoxide anion	²Π	C_∞v
385	CO⁺	carbon monoxide cation	²Σ	C_∞v
386	SiO	Silicon monoxide	¹Σ	C_∞v
387	SiS	silicon monosulfide	¹Σ	C_∞v
388	TiO	Titanium monoxide	³Δ	C_∞v
389	CSe	Carbon monoselenide	¹Σ	C_∞v
390	GeO	Germanium monoxide	¹Σ	C_∞v
391	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
392	GeS	Germanium monosulfide	¹Σ	C_∞v
393	SiSe	Silicon Monoselenide
394	SiSe⁺	Silicon Monoselenide cation
395	GeSe	Germanium monoselenide
396	NO	Nitric oxide	²Π	C_∞v
397	NO^-	nitric oxide anion	³Σ	C_∞v
398	NO⁺	nitric oxide cation	¹Σ	C_∞v
399	NS	Mononitrogen monosulfide	²Π	C_∞v
400	NS^-	nitrogen sulfide anion	³Σ	C_∞v
401	PO	Phosphorus monoxide	²Π	C_∞v
402	PS	phosphorus sulfide	²Σ	C_∞v
403	VO	Vanadium monoxide	⁴Σ^-
404	NSe	Nitrogen monoselenide	²Π	C_∞v
405	AsS	Arsenic monosulfide	²Π	C_∞v
406	PSe	Phosphorus monoselenide	²Π	C_∞v
407	AsSe	Arsenic monoselenide	²Π	C_∞v
408	O₂	Oxygen diatomic	³Σ_g	D_∞h
409	O₂	Oxygen diatomic	¹Δ_g	D_∞h
410	O₂^-	oxygen diatomic anion	²Π	D_∞h
411	O₂^--	dioxygen dianion
412	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
413	SO	Sulfur monoxide	³Σ	C_∞v
414	SO	Sulfur monoxide	¹Σ	C_∞v
415	SO⁺	sulfur monoxide cation	²Π	C_∞v
416	S₂	Sulfur diatomic	³Σ_g	D_∞h
417	SeO	Selenium monoxide	³Σ	C_∞v
418	Se₂	Selenium diatomic	³Σ_g	D_∞h
419	LiOH	lithium hydroxide	¹Σ	C_∞v
420	KOH	Potassium hydroxide	¹Σ	C_∞v
421	BeOH	beryllium monohydroxide	²A^'	C_s
422	BeOH	beryllium monohydroxide	²Σ	C_∞v
423	HBO	Boron hydride oxide	¹Σ	C_∞v
424	HBS	hydrogen boron sulfide	¹Σ	C_∞v
425	COH	Hydroxymethylidyne
426	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
427	HCO	Formyl radical	²A^'	C_s
428	HCO^-	formyl anion	¹A^'	C_s
429	HCO⁺	Formyl cation	¹Σ	C_∞v
430	HNO	Nitrosyl hydride	¹A^'	C_s
431	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
432	NOH	Hydroxyimidogen	³A^"	C_s
433	NOH⁺	O-protonated nitric oxide	²A^'	C_s
434	HO₂	Hydroperoxy radical	²A^"	C_s
435	HO₂⁺	Hydroperoxy cation	³A^"	C_s
436	HSO⁺	Sulfur Monoxide, S-protonated
437	SOH	Sulfur Hydroxide
438	SOH⁺	Sulfur Monoxide, protonated
439	HS₂	Thiosulfeno radical	²A^"	C_s
440	H₂CO	Formaldehyde	¹A₁	C_2v
441	H₂CO^-	formaldehyde anion	²A^'	C_s
442	H₂CO^-	formaldehyde anion
443	H₂CO⁺	formaldehyde cation	²B₂	C_2v
444	HOCH	hydroxycarbene	¹A^'	CS trans
445	HOCH	hydroxycarbene	¹A^'	CS cis
446	H₂CS	Thioformaldehyde	¹A₁	C_2v
447	H₂CS^-	thioformaldehyde anion
448	H₂CS^-	thioformaldehyde anion
449	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
450	H₂CSe	Selenoformaldehyde
451	H₂NO	nitroxide	²B₁	C_2v
452	H₂NO	nitroxide	²A^'	C_s
453	H₂O₂	Hydrogen peroxide	¹A	C₂
454	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
455	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
456	H₂OO	water oxide
457	HOSH	hydrogen thioperoxide
458	H₂S₂	Disulfane	¹A	C₂
459	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
460	H₂Se₂	hydrogen diselenide
461	CH₂OH	Hydroxymethyl radical	²A	C₁
462	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
463	CH₃O^-	methoxy anion	¹A₁	C_3v
464	CH₃O⁺	Methoxy cation	³A₁	C_3v
465	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
466	NH₂OH	hydroxylamine	¹A^'	C_s
467	NH₂OH⁺	Hydroxylamine cation
468	NH₃O	Ammonia Oxide	¹A₁	C_3v
469	H₂POH	Phosphinous acid	¹A₁^'	CS trans
470	H₂POH	Phosphinous acid	¹A₁^'	CS cis
471	H₃PO	Phosphine oxide	¹A₁	C_3v
472	NH₂SH	Thiohydroxylamine
473	NH₂SH	Thiohydroxylamine
474	NH₃S	sulfidoazane
475	CH₃OH	Methyl alcohol	¹A^'	C_s
476	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
477	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
478	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
479	CH₃OH⁺	Methyl alcohol cation	²A	C₁
480	CH₃SH	Methanethiol	¹A^'	C_s
481	CH₃SH⁺	Methanethiol cation	²A^"	C_s
482	SiH₃OH	silanol
483	NH₂OH₂⁺	protonated hydroxylamine
484	NH₃OH⁺	N-protonated hydroxylamine
485	H₂OH₂O	water dimer	¹A^'	C_s
486	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
487	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
488	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
489	LiF	lithium fluoride	¹Σ	C_∞v
490	LiCl	lithium chloride	¹Σ	C_∞v
491	NaF	sodium fluoride	¹Σ	C_∞v
492	NaF⁺	sodium fluoride cation	²Σ	C_∞v
493	NaCl	Sodium Chloride	¹Σ	C_∞v
494	LiBr	Lithium Bromide	¹Σ	C_∞v
495	LiF⁺	lithium fluoride cation	²Π	C_∞v
496	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
497	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
498	TiCl	Titanium Monochloride	⁴Σ	C_∞v
499	ZnF	Zinc monofluoride	²Σ	C_∞v
500	CaBr	Calcium monobromide
501	BF	Boron monofluoride	¹Σ	C_∞v
502	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
503	AlCl	Aluminum monochloride	¹Σ	C_∞v
504	ScF	Scandium monofluoride	¹Σ	C_∞v
505	BBr	Boron monobromide	¹Σ	C_∞v
506	GaF	Gallium monofluoride	¹Σ	C_∞v
507	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
508	AlBr	Aluminum monobromide
509	GaCl	Gallium monochloride	¹Σ_G	C_∞v
510	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
511	GaBr	Gallium monobromide
512	CF	Fluoromethylidyne	²Π	C_∞v
513	SiF	silicon monofluoride	²Π	C_∞v
514	SiF^-	silicon monofluoride anion	³Σ	C_∞v
515	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
516	SiCl	Clorosilylidyne	²Π	C_∞v
517	CBr	Carbon monobromide	²Π	C_∞v
518	GeF	Germanium monofluoride	²Π	C_∞v
519	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
520	GeCl	Germanium monochloride	²Π	C_∞v
521	GeCl⁺	Germanium monochloride cation
522	SiBr	Silicon monobromide	²Π	C_∞v
523	SiBr⁺	Silicon monobromide cation
524	NCl	nitrogen monochloride	³Σ	C_∞v
525	AsF	Arsenic monofluoride	³Σ	C_∞v
526	AsF	Arsenic monofluoride	¹Δ	C_∞v
527	NBr	nitrogen monobromide	³Σ^-	C_∞v
528	AsCl	Arsenic monochloride	³Σ	C_∞v
529	PBr	Phosphorus monobromide
530	FO	Oxygen monofluoride	²Π	C_∞v
531	ClO	Monochlorine monoxide	²Π	C_∞v
532	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
533	SF	Monosulfur monofluoride	²Π	C_∞v
534	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
535	SCl	sulfur monochloride	²Π	C_∞v
536	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
537	BrO	Bromine monoxide	²Π	C_∞v
538	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
539	BrO⁺	Bromine monoxide cation
540	SeF	Selenium monofluoride	²Π	C_∞v
541	SBr	Sulfur monobromide radical
542	SBr⁺	Sulfur monobromide cation
543	SeCl	Selenium monochloride	²Π	C_∞v
544	SeBr	Selenium monobromide
545	BrCl	Bromine monochloride	¹Σ	C_∞v
546	F₂	Fluorine diatomic	¹Σ_g	D_∞h
547	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
548	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
549	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
550	ClF⁺	clorine monofluoride cation	²Π	C_∞v
551	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
552	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
553	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
554	BrF	Bromine monofluoride	¹Σ	C_∞v
555	Br₂	Bromine diatomic	¹Σ_g	D_∞h
556	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
557	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
558	HCF	Fluoromethylene	¹A^'	C_s
559	HCF	Fluoromethylene	³A^"	C_s
560	HCCl	Chloromethylene	¹A^'	C_s
561	HCCl	Chloromethylene	³A^"	C_s
562	HSiF	fluorosilylene
563	HSiCl	Chlorosilylene
564	HSiBr	monobromosilylene
565	CHBr	bromomethylene	¹A^'	C_s
566	CHBr	bromomethylene	³A^"	C_s
567	HOF	Hypofluorous acid	¹A^'	C_s
568	HOCl	hypochlorous acid	¹A^'	C_s
569	HOCl⁺	hypochlorous acid cation
570	HOBr	Hypobromous acid	¹A^'	C_s
571	HOBr⁺	Hypobromous acid cation	²A^"	C_s
572	F₂H⁺	Fluorine, protonated	¹A^'	C_s
573	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
574	ClFH⁺	Chlorine fluoride, F-protonated
575	FClH⁺	Chlorine fluoride, Cl-protonated
576	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
577	CH₂Br	bromomethyl radical	²A^'	C_s
578	CH₂Br	bromomethyl radical
579	CH₂F	fluoromethyl radical	²A	C_s
580	CH₂F⁺	fluoromethyl cation
581	CH₂Cl⁺	chloromethyl cation
582	CH₂Cl	chloromethyl radical	²A^'	C_s
583	CH₂Cl	chloromethyl radical	²B₁	C_2v
584	NH₂Cl	chloramine	¹A^'	C_s
585	CH₃F⁺	methyl fluoride cation
586	CD₃F	methylfluoride-d3	¹A₁	C_3v
587	CH₃F	Methyl fluoride	¹A₁	C_3v
588	CD₃Cl	methyl chloride d3	¹A₁	C_3v
589	CH₃Cl	Methyl chloride	¹A₁	C_3v
590	CH₃Cl⁺	Methyl chloride cation
591	SiH₃F	monofluorosilane	¹A₁	C_3v
592	SiH₃Cl	chlorosilane	¹A₁	C₁
593	CH₃Br	methyl bromide	¹A₁	C_3v
594	GeH₃F	monofluorogermane
595	GeH₃Cl	monochlorogermane
596	SiH₃Br	bromosilane	¹A₁	C_3v
597	NH₃Cl⁺	protonated monochloroammonia
598	CH₃ClH⁺	methyl chloride, protonated
599	NH₄Cl	Ammonium chloride
600	LiNe⁺	Lithium Neon cation
601	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
602	Ar₂	Argon diatomic	¹S_g	D_∞h
603	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
604	Li₃	Lithium trimer	²B₂	C_2v
605	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
606	C₃	carbon trimer	¹Σ_g	D_∞h
607	C₃	carbon trimer	¹A₁	C_2v
608	SiC₂	Silicon dicarbide
609	C₃H₃	cyclopropenyl radical	²A^'	C_s
610	C₃H₄	cyclopropene	¹A₁	C_2v
611	CH₂CCH₂	allene	¹A₁	D_2d
612	CH₃CCH	propyne	¹A^'	C_3v
613	C₃H₅	Allyl radical	²A₂	C_2v
614	C₃H₅	Allyl radical	²A^"	C_s
615	C₃H₅⁺	Allyl cation	¹A₁	C_2v
616	CH₃CHCH	1-propenyl radical	²A^'	C_s
617	C₃H₆	Cyclopropane	¹A₁^'	D_3h
618	CH₂CHCH₃	Propene	¹A^'	C_s
619	C₃H₇	n-Propyl radical	²A^"	C₁
620	C₃H₇⁺	cyclopropane, protonated
621	CH₃CHCH₃	Isopropyl radical	²A	C₂
622	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
623	C₃H₈	Propane	¹A₁	C_2v
624	Si₃H₈	trisilane
625	LiCN	lithium cyanide	¹Σ	C*V LiCN
626	LiCN	lithium cyanide	¹A^'	C_s
627	LiCN	lithium cyanide	¹Σ	C*V LiNC
628	NaCN	Sodium Cyanide	¹Σ	C_∞v
629	NaCN	Sodium Cyanide	¹A	C_s
630	NaCN	Sodium Cyanide	¹Σ	C_∞v
631	KCN	Potassium cyanide	¹Σ	C_∞v
632	KCN	Potassium cyanide	¹Σ	C_∞v
633	KCN	Potassium cyanide	¹A^'	C_s
634	ZnCN	Zinc monocyanide	²Σ	C_∞v
635	ZnNC	Zinc isocyanide	²Σ	C_∞v
636	AlCN	Aluminum monocyanide
637	AlNC	Aluminum isocyanide
638	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
639	CNN	Diazocarbene
640	NCN	Cyanoimidogen	³Σ_g	D_∞h
641	NCN	Cyanoimidogen	¹Σ_g	D_∞h
642	N₃	azide radical	²Π_g	D_∞h
643	N₃⁺	azide cation	³Σ_g	D_∞h
644	N₃⁺	azide cation	³Σ	C_∞v
645	HCCN	cyanomethylene	³A^"	C_s
646	HCCN	cyanomethylene	³Σ	C_∞v
647	HCCN	cyanomethylene
648	HN₃	hydrogen azide	¹A^'	C_s
649	HN₃⁺	Hydrazoic acid cation
650	HNCNH	diiminomethane	¹A	C₂
651	NH₂CN	cyanamide	¹A₁	C_2v
652	HNNNH⁺	1,2-Triazadienium
653	NH₂NN⁺	hydrazoic acid, protonated
654	CH₃CN	Acetonitrile	¹A₁	C_3v
655	CH₃CN^-	acetonitrile anion	²E	C_3v
656	CH₃CN^-	acetonitrile anion	²A^'	C_s
657	CHNCH₂	2H-Azirine
658	CHNHCH	1H-Azirine
659	H₂CCNH	Ethenimine
660	H₂CNCH	methyleneaminomethylene
661	HCCNH₂	Ethynamine
662	HCNCH₂⁺	2H-Azirine cation
663	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
664	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
665	NH₂CNH⁺	cyanamide, cn protonated
666	NH₃CN⁺	cyanamide, amine protonated
667	CH₂CHNH	vinylazine	²A^"	CS cis
668	CH₂CHNH	vinylazine	²A^"	CS trans
669	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
670	CH₃CHNH	ethanimine	¹A^'	CS NH down
671	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
672	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
673	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
674	CH₃CH₂NH₂	Ethylamine
675	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
676	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
677	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
678	Li₂O	dilithium oxide	¹Σ_g	D_∞h
679	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
680	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
681	Li₂S	dilithium sulfide	¹A₁	C_2v
682	Na₂O	disodium monoxide	¹Σ_g	Linear
683	Na₂O	disodium monoxide	¹A₁	C_2v
684	Na₂S	Sodium sulfide
685	Na₂S	Sodium sulfide
686	LiO₂	Lithium dioxide
687	NaO₂	Sodium superoxide
688	CCO	Dicarbon monoxide	³Σ	C_∞v
689	CCO	Dicarbon monoxide	¹Π	C_∞v
690	NCO	isocyanato radical	²Π	C_∞v
691	N₂O	Nitrous oxide	¹Σ	C_∞v
692	N₂O^-	Nitrous oxide anion	²A^'	C_s
693	NNS	Nitrogen sulfide	¹Σ	C_∞v
694	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
695	CO₂	Carbon dioxide	¹Σ_g	D_∞h
696	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
697	OCS	Carbonyl sulfide	¹Σ	C_∞v
698	CS₂	Carbon disulfide	¹Σ_g	D_∞h
699	CS₂^-	Carbon disulfide anion	²A₁	C_2v
700	TiO₂	Titanium dioxide	¹A₁	C_2v
701	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
702	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
703	OCSe	Carbonyl selenide	¹Σ	C_∞v
704	SCSe	Carbon sulfide selenide
705	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
706	CSe₂	Carbon diselenide	¹A₁	D_∞h
707	NO₂	Nitrogen dioxide	²A₁	C_2v
708	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
709	NSO	sulfinyl amidogen
710	SNO	Nitrogen oxide sulfide
711	AsO₂	Aresenic dioxide	²A₁	C_2v
712	O₃	Ozone	¹A₁	C_s
713	SO₂	Sulfur dioxide	¹A₁	C_2v
714	SSO	Disulfur monoxide	¹A^'	C_s
715	S₃	Sulfur trimer	¹A₁	C_2v
716	S₃	Sulfur trimer
717	S₃^-	Sulfur trimer anion	²B₁	C_2v
718	S₃⁺	Sulfur trimer cation	²B₂	C_2v
719	SeO₂	Selenium dioxide	¹A₁	C_2v
720	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
721	HCCO	ketenyl radical	²Π	C_∞v
722	HCCO	ketenyl radical	²A^"	C_s
723	HCNO	fulminic acid	¹Σ	C_∞v
724	HCNO	fulminic acid	¹A^'	C_s
725	HNCS	Isothiocyanic acid
726	HSCN	thiocyanic acid	¹A^'	C_s
727	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
728	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
729	HCOO	formate neutral radical	²A^'	C_s
730	HOCO	Hydrocarboxyl radical	¹A^'	cis
731	HOCO	Hydrocarboxyl radical	¹A^'	trans
732	O₃H⁺	protonated ozone	¹A^'	C_s
733	O₃H⁺	protonated ozone
734	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
735	C₂H₂O	Oxirene	¹A₁	C_2v
736	CH₂CO	Ketene	¹A₁	C_2v
737	CH₂CS	Thioketene
738	Be(OH)₂	Beryllium hydroxide
739	Be(OH)₂	Beryllium hydroxide
740	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
741	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
742	NH₂NO	Nitrosamide	¹A	C₁
743	H₂COO	Dioxymethyl radical	²A^'	C_s
744	H₂COO⁺	dioxymethyl cation	²A^'	C_s
745	HCOOH	Formic acid	¹A^'	C_s
746	HCOOH	Formic acid
747	H₂O₃	Hydrogen trioxide	¹A	C₂
748	HSSSH	trisulfane	¹A	C₂
749	HSSSH	trisulfane	¹A^'	C_s
750	NaOCH₃	Sodium methoxide	¹A₁	C_3v
751	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
752	BH₃CO	Borane carbonyl	¹A₁	C_3v
753	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
754	CH₂COH⁺	ketene, protonated
755	CH₂NOH	formaldoxime	¹A^'	C_s
756	CH₃NO	nitrosomethane	¹A^'	C_s
757	CHONH₂	formamide	¹A^'	Planar
758	CHONH₂	formamide	¹A	Non-Planar
759	CNOH₃	1,2-oxaziridine	¹A	C₁
760	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
761	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
762	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
763	CHSNH₂	thioformamide
764	NHCHSH	Methanimidothioic acid
765	C₂H₄O	Ethylene oxide	¹A₁	C_2v
766	C₂H₄O⁺	ethylene oxide cation
767	CH₃CHO	Acetaldehyde	¹A^'	C_s
768	CH₃CHO⁺	acetaldehyde cation
769	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
770	C₂H₄S	Thiirane	¹A₁	C_2v
771	CH₂CHSH	Ethenethiol
772	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
773	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
774	NH₂CHOH⁺	Formamide, O-protonated
775	CH₂(OH)₂	methanediol	¹A	C₂
776	CH₃SSH	Hydrogen methyl disulfide
777	HSCH₂SH	Methanedithiol
778	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
779	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
780	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
781	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
782	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
783	NH₂CH₂OH	aminomethanol
784	CH₃CH₂OH	Ethanol	¹A^'	C_s
785	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
786	CH₃CH₂SH	ethanethiol	¹A^'	C_s
787	CH₃CH₂SH	ethanethiol	¹A	C₁
788	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
789	CH₃SCH₃⁺	dimethyl sulfide cation
790	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
791	CuF₂	Copper difluoride	²Π_g	D_∞h
792	CNF	iso cyanogen fluoride	¹Σ	C_∞v
793	BrCN	Cyanogen bromide	¹Σ	C_∞v
794	FBO	Boron monofluoride monoxide
795	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
796	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
797	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
798	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
799	BeBr₂	Beryllium bromide
800	CaBr₂	Calcium dibromide
801	FCO	Carbonyl fluoride	²A^'	C_s
802	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
803	ClCO	carbonyl monochloride	²A^'	C_s
804	BF₂	Boron difluoride radical	²A₁	C_2v
805	FNO	Nitrosyl fluoride	¹A^'	C_s
806	ClNO	Nitrosyl chloride	¹A^'	C_s
807	FNS	Thionitrosyl fluoride	¹A^'	C_s
808	FSN	Thiazyl fluoride	¹A^'	C_s
809	OPCl	Phosphorus oxychloride
810	CF₂	Difluoromethylene	¹A₁	D_∞h
811	CFCl	chlorofluoromethylene	¹A^'	C_s
812	SiF₂	Silicon difluoride	¹A₁	C_2v
813	SiF₂	Silicon difluoride	³B₁	C_2v
814	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
815	GeF₂	Germanium difluoride	¹A₁	C_2v
816	GeCl₂	Germanium dichloride	¹A₁	C_2v
817	CBr₂	dibromomethylene	¹A₁	C_2v
818	CBr₂	dibromomethylene	³B₁	C_2v
819	FOO⁺	Fluorine dioxide cation
820	OClO	Chlorine dioxide	²B₁	D_∞h
821	OClO^-	Chlorine dioxide anion	¹A^'	C_s
822	ClSO	Sulfur chloride oxide	²A^"	C_s
823	BrOO	Bromine dioxide
824	PF₂	Phosphorus difluoride
825	PF₂⁺	Phosphorus difluoride cation
826	FClO	chlorosyl fluoride	¹A^'	C_s
827	ClOF	Chlorine hypofluorite	¹A^'	C_s
828	SF₂	sulfur difluoride	¹A₁	C_2v
829	SF₂^-	sulfur difluoride anion	²A^'	C_s
830	SF₂^-	sulfur difluoride anion	²Π	D_∞h
831	SCl₂	Sulfur dichloride	¹A₁	C_2v
832	SeF₂	Selenium difluoride
833	SeCl₂	Selenium Dichloride
834	SBr₂	Sulfur dibromide
835	SeBr₂	Selenium dibromide
836	F₃^-	trifluoride anion	¹Σ_g	D_∞h
837	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
838	Br₃^-	tribromide anion
839	SFCl	Sulfur chloride fluoride
840	HCCF	Fluoroacetylene	¹Σ	C_∞v
841	HCCCl	Chloroacetylene	¹Σ	C_∞v
842	HCCBr	bromoacetylene	¹Σ	C_∞v
843	HFCO⁺	formyl fluoride cation	²A^'	C_s
844	CHCl₂	dichloromethyl radical	²B₁	C_2v
845	CHCl₂	dichloromethyl radical	²A^'	C_s
846	CHF₂	difluoromethyl radical	²A	C_s
847	CHF₂⁺	difluoromethyl cation
848	CHFCl	Chlorofluoromethyl radical
849	CHFCl⁺	Chlorofluoromethyl cation
850	CHCl₂⁺	dichloromethyl cation
851	CHBr₂	dibromomethyl radical
852	NHF₂	difluoramine
853	NHCl₂	dichloroamine
854	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
855	SiH₂F₂	difluorosilane
856	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
857	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
858	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
859	CH₂Br₂	dibromomethane	¹A₁	C_2v
860	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
861	CH₃MgBr	Methyl Magnesium Bromide
862	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
863	CH₂FOH	fluoromethanol
864	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
865	CHClCH₃	1-chloroethyl radical	²A	C₁
866	C₂H₅Br	Ethyl bromide	¹A^'	C_s
867	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
868	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
869	C₄	Carbon tetramer	³Σ_g	D_∞h
870	C₄	Carbon tetramer
871	C₄H₂	Diacetylene	¹Σ_g	D_∞h
872	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
873	C₄H₄	cyclobutadiene	¹A_g	D_2h
874	C₄H₄	Tetrahedrane
875	C₄H₆	1-Methylcyclopropene	¹A	C₁
876	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
877	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
878	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
879	C₄H₈	methylcyclopropane	¹A^'	C_s
880	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
881	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
882	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
883	Li₃N	trilithium nitride	¹A^'	D_3h
884	Li₃N	trilithium nitride	¹A₁	C_3v
885	C₂N₂	Cyanogen	¹Σ_g	D_∞h
886	As₄	Arsenic tetramer	¹A₁	T_d
887	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
888	H₂CNCN	cyanamide, methylene
889	HNCCNH	Ethenediimine
890	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
891	CH₃N₃	methyl azide	¹A^'	C_s
892	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
893	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
894	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
895	C₂H₅CN	ethyl cyanide	¹A^'	C_s
896	CH₅N₃	Guanidine	¹A	C₁
897	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
898	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
899	H₂NCHCHNH₂	diaminoethylene
900	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
901	CH₆N₃⁺	guanidinium	¹A₁	D₃
902	CH₇N₃	triaminomethane
903	C₄H₈	cyclobutane	¹A₁	D_2d
904	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
905	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
906	N(SiH₃)₃	trisilylamine
907	(CH₃)₃NH⁺	protonated trimethyl amine
908	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
909	Na₂O₂	disodium dioxide
910	K₂O₂	dipotassium dioxide
911	C₃O	Tricarbon monoxide	¹Σ	C_∞v
912	ONNO	NO dimer	¹A_g	trans C2H
913	ONNO	NO dimer	¹A₁	cis C2V
914	S₂N₂	Disulfur dinitride	¹A_G	D_2h
915	CS₃^--	Carbonotrithioate
916	NO₃^-	nitrate anion	¹A₁^'	D_3h
917	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
918	SO₃	Sulfur trioxide	¹A₁^'	D_3h
919	SO₃^--	Sulfate dianion
920	SeO₃	selenium trioxide	¹A₁^'	D_3h
921	S₄	Sulfur tetramer
922	S₄	Sulfur tetramer
923	S₄	Sulfur tetramer
924	HNO₃	Nitric acid	¹A^'	C_s
925	NH₂NO₂	nitramide	¹A^'	C_s
926	C₃H₂O	Propadienal
927	C₃H₂O	Propadienal
928	C₂H₂O₂	Ethanedial	¹A_g	C_2h
929	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
930	H₂SO₃	Sulfurous acid	¹A^'	C_s
931	CH₃NCO	methylisocyante
932	HOCH₂CN	cyanomethanol
933	CH₃NO₂	Methane, nitro-	¹A^'	C_s
934	NH₂COOH	Carbamic acid	¹A^'	C_s
935	NH₂COOH	Carbamic acid	¹A	C₁
936	H₃AlO₃	Aluminum hydroxide
937	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
938	CH₂CHCHO	Acrolein	¹A^'	C_s
939	CH₂CHCHO	Acrolein
940	NH₂CONH₂	Urea	¹A	C₂
941	NH₂CONH₂	Urea	¹A^'	C_s
942	NH₂CONH₂	Urea	¹A₁	C_2v
943	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
944	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
945	CH₃COCH₂	Acetonyl radical	²A^"	C_s
946	CH₂C(OH)NH₂	1-amino vinyl alchohol
947	CH₃C(OH)=NH	Ethaninidic acid
948	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
949	HCONHCH₃	N-methylformamide	¹A^'	CS cis
950	HCONHCH₃	N-methylformamide	¹A^'	CS trans
951	CH₃CSNH₂	Ethanethioamide
952	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
953	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
954	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
955	C₃H₅OH	Cyclopropanol	¹A	C₁
956	C₃H₆O	2-Propen-1-ol	¹A	C₁
957	C₃H₆O	Acetone enol	¹A^'	C_s
958	C₃H₆O	Oxetane	¹A₁	C_2v
959	C₃H₆O	Oxetane	¹A^'	C_s
960	CH₃CH₂CHO	Propanal	¹A^'	C_s
961	CH₃COCH₃	Acetone	¹A₁	C_2v
962	CH₃COCH₃^-	acetone anion	²A^'	C_s
963	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
964	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
965	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
966	C₃H₇OH	1-Propanol
967	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
968	Li₂F₂	Lithium fluoride dimer
969	FNO₂	Nitryl fluoride	¹A₁	C_2v
970	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
971	ClONO	chlorine nitrite	¹A^'	CS cis
972	CF₂O	Carbonic difluoride	¹A₁	C_2v
973	CF₂O⁺	Carbonic difluoride cation
974	Cl₂CS	Thiophosgene	¹A₁	C_2v
975	BF₃	Borane, trifluoro-	¹A^'	D_3h
976	BF₃⁺	boron trifluoride cation	²B₂	C_2v
977	BF₃⁺	boron trifluoride cation
978	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
979	BClF₂	Chlorodifluoroborane
980	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
981	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
982	BCl₃⁺	Boron Trichloride cation
983	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
984	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
985	BBr₃	Boron tribromide	¹A₁^'	D_3h
986	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
987	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
988	CF₂Cl	difluorochloromethyl radical
989	SiF₃	Silicon trifluoride radical	²A₁	C_3v
990	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
991	CFCl₂	dichlorofluoromethyl radical
992	CBr₃	tribromomethyl radical
993	FOOF	Perfluoroperoxide	¹A	C₂
994	ClO₂F	Chloryl fluoride	¹A^'	C_s
995	F₂SO	Thionyl Fluoride	¹A^'	C_s
996	ClOOCl	Dichlorine dioxide	¹A	C₂
997	SSCl₂	Thiothionyl chloride
998	NF₃	Nitrogen trifluoride	¹A₁	C_3v
999	NCl₃	nitrogen trichloride	¹A₁	C_3v
1000	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1001	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1002	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1003	SF₃	Sulfur trifluoride	²A^'	C_s
1004	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1005	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1006	HClO₃	Chloric Acid	¹A^'	C_s
1007	HClO₃	Chloric Acid	¹A	C₁
1008	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1009	SiHF₃	trifluorosilane
1010	CDCl₃	trichloromethane-d	¹A₁	C_3v
1011	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1012	CHFClBr	fluorochlorobromomethane	¹A	C₁
1013	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1014	CHBr₂F	dibromofluoromethane
1015	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1016	AsF₃H⁺	Arsenic trifluoride, protonated
1017	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1018	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1019	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1020	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1021	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1022	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1023	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1024	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1025	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1026	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1027	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1028	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1029	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1030	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1031	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1032	CH₂CHCH₂F	Allyl Fluoride
1033	CH₂CHCH₂F	Allyl Fluoride
1034	CH₃CHCHF	trans-1-Fluoro-1-propene
1035	CH₂FCH₂OH	2-fluoroethanol
1036	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1037	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1038	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1039	CH₂FCH₂CH₃	1-Fluoropropane
1040	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1041	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1042	B₅H₉	pentaborane9
1043	C₅H₄	pentatetraene
1044	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1045	C₅H₆	Propellane	¹A₁	D_3h
1046	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1047	C₅H₈	1-pentyne	¹A^'	C_s
1048	C₅H₈	Bicyclo[1.1.1]pentane
1049	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1050	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1051	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1052	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1053	C₄H₄N	pyrrolide radical	²A₂	C_2v
1054	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1055	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1056	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1057	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1058	C₄H₅N	Pyrrole	¹A₁	C_2v
1059	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1060	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1061	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1062	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1063	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1064	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1065	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1066	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1067	B₂O₃	diboron trioxide
1068	B₂O₃	diboron trioxide
1069	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1070	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1071	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1072	HOONO₂	peroxy nitric acid	¹A	C₁
1073	HSO₄^-	bisulfate anion	¹A^'	C_s
1074	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1075	CHOCOOH	oxo acetic acid	¹A^'	C_s
1076	CHOOCHO	diformyl ether
1077	H₂SO₄	Sulfuric acid	¹A	C₁
1078	H₂SeO₄	Selenic acid	¹A	C₂
1079	C₃H₃NO	Isoxazole	¹A^'	C_s
1080	C₃H₃NO	Oxazole	¹A^'	C_s
1081	C₃H₃NS	Thiazole
1082	H₃PO₄	Phosphoric Acid	¹A	C₃
1083	C₄H₄O	Furan	¹A₁	C₂
1084	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1085	C₄H₄Se	selenophene
1086	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1087	HOCHCCHOH	allenediol	¹A	C₂
1088	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1089	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1090	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1091	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1092	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1093	CH₂CHSCHCH₂	Divinyl sulfide
1094	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1095	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1096	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1097	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1098	C₄H₁₀O	1-Butanol	¹A^'	C_s
1099	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1100	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1101	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1102	C₄H₉SH	1-Butanethiol
1103	ClONO₂	Chlorine nitrate	¹A^'	C_s
1104	BrONO₂	Bromine nitrate	¹A^'	C_s
1105	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1106	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1107	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1108	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1109	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1110	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1111	CCl₄	Carbon tetrachloride	¹A₁	T_d
1112	CBrCl₂F	bromodichlorofluoromethane
1113	CBr₂ClF	dibromochlorofluoromethane
1114	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1115	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1116	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1117	CBr₄	Carbon tetrabromide	¹A₁	T_d
1118	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1119	GeBr₄	Germanium tetrabromide
1120	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1121	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1122	SeF₄	Selenium tetrafluoride
1123	SCl₄	Sulfur tetrachloride
1124	HClO₄	perchloric acid	¹A	C_s
1125	CF₃OH	trifluoromethanol	¹A^'	C_s
1126	CH₂ClCCCl	1,3-dichloropropyne
1127	CHCl₂CCH	3,3-dichloropropyne
1128	CHCl₂CHO	dichloroacetaldehyde
1129	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1130	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1131	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1132	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1133	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1134	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1135	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1136	CH₂FCH₂CH₂F	1,3-difluoropropane
1137	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1138	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1139	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1140	C₂H₂N₂O	Furazan
1141	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1142	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1143	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1144	C₆H₅^-	phenyl anion	¹A₁	C_2v
1145	C₆H₆	Prismane
1146	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1147	C₆H₆	Benzene	¹A_1g	D_6h
1148	C₆H₆	Benzvalene	¹A₁	C_2v
1149	C₆H₆	Dewar Benzene
1150	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1151	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1152	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1153	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1154	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1155	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1156	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1157	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1158	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1159	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1160	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1161	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1162	C₆H₁₂	hex-1-ene	¹A^'	C_s
1163	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1164	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1165	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1166	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1167	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1168	C₃H₂O₃	vinylene carbonate
1169	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1170	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1171	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1172	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1173	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1174	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1175	C₅H₆O	2H-Pyran
1176	C₅H₆O	2-methylfuran	¹A^'	C_s
1177	C₅H₆O	3-Methylfuran	¹A^'	C_s
1178	C₅H₆O	Pentadienal
1179	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1180	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1181	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1182	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1183	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1184	C₃H₇ONO	Propyl nitrite	¹A	C₁
1185	C₅H₈O	Cyclopentanone	¹A	C₂
1186	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1187	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1188	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1189	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1190	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1191	C₄F₂	difluorobutadiyne
1192	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1193	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1194	C₂ClF₃	Ethene, chlorotrifluoro-
1195	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1196	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1197	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1198	C₂Br₄	tetrabromoethene
1199	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1200	SiF₅^-	silicon pentafluoride anion
1201	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1202	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1203	SF₅	Sulfur pentafluoride	²A₁	C_4v
1204	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1205	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1206	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1207	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1208	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1209	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1210	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1211	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1212	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1213	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1214	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1215	C₄H₈O₂	Butanoic acid	¹A	C₁
1216	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1217	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1218	C₇H₁₄	cycloheptane	¹A	C₂
1219	CH(CN)₃	tricyanomethane
1220	HN=C=C(CN)₂	Dicyanoketenimine
1221	C₆H₁₅N	triethylamine	¹A	C₃
1222	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1223	C₅H₄O₂	furfural	¹A^'	OCCO cis
1224	C₅H₄O₂	furfural	¹A^'	OCCO trans
1225	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1226	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1227	C₅H₈O₂	Acetylacetone	¹A	C₂
1228	C₇H₁₀	Norbornene
1229	C₆H₁₂O	Oxepane
1230	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1231	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1232	F₂CCCF₂	tetrafluoroallene
1233	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1234	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1235	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1236	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1237	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1238	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1239	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1240	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1241	C₈H₆	Calicene	¹A₁	C_2v
1242	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1243	C₈H₆	Pentalene	¹A_g	C_2h
1244	C₈H₈	cubane	¹A_1G	O_h
1245	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1246	C₈H₁₆	cyclooctane	¹A₁	D_4d
1247	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1248	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1249	S₄N₄	Tetrasulfur tetranitride
1250	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1251	C₅H₉NO₂	Proline	¹A	C₁
1252	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1253	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1254	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1255	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1256	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1257	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1258	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1259	C₆H₄Cl₂	1,4-dichlorobenzene
1260	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1261	C₉H₈	Indene	¹A^'	C_s
1262	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1263	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1264	C₉H₂₀	Nonane	¹A₁	C_2v
1265	C(CN)₄	tetracyanomethane	¹A₁	T_d
1266	C₅H₄N₄	purine	¹A	C_s
1267	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1268	CH₃COC₆H₅	acetophenone	¹A	C₁
1269	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1270	C₃F₆	hexafluoropropene
1271	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1272	C₈H₁₈O	1-Octanol
1273	C₁₀H₈	Azulene	¹A₁	C_2v
1274	C₁₀H₈	naphthalene	¹A_g	D_2h
1275	C₁₀H₁₀	bullvalene
1276	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1277	C₁₀H₂₂	Decane	¹A_G	C_2h
1278	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1279	C₄F₆	perfluorobutadiene	¹A	C₂
1280	Fe(CO)₅	Iron pentacarbonyl	¹A₁^'	D_3h
1281	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1282	C₁₂H₈	biphenylene	¹A_g	D_2h
1283	C₁₂H₁₀	Heptalene	¹A	C₂
1284	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1285	S₂F₁₀	disulphur decafluoride
1286	C₁₃H₁₀	Fluorene
1287	C₁₄H₁₄	Bibenzyl	¹A	C₂
1288	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1289	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1290	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1291	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1292	C₆₀	Buckminsterfullerene	¹A_G	I_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 anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂	silicon dihydride	sih2
56	SiH₂^-	silicon dihydride anion	sih2-
57	SiH₂⁺	silicon dihydride cation	sih2+
58	SiH₃^-	Silyl anion	sih3-
59	CH₄⁺	Methane cation	ch4+
60	SiH₄⁺	Silane cation	sih4+
61	SnH₄	Stannane	snh4
62	N^-	Nitrogen atom anion	n-
63	P^-	Phosphorus atom anion	p-
64	P⁺	Phosphorus atom cation	p+
65	Sb	Antimony atom	sb
66	NH	Imidogen	nh
67	NH^-	Imidogen anion	nh-
68	NH⁺	imidogen cation	nh+
69	PH^-	phosphorus monohydride anion	ph-
70	PH⁺	phosphorus monohydride cation	ph+
71	SbH	Antimony monohydride	sbh
72	ND₂	Amidogen-d2	nd2
73	NH₂^-	amino anion	nh2-
74	PH₂	Phosphino radical	ph2
75	PH₂^-	Phosphino anion	ph2-
76	PH₂⁺	Phosphino cation	ph2+
77	AsH₂	Arsenic dihydride	ash2
78	ND₃	Ammonia-d3	nd3
79	SbH₃	Stibine	sbh3
80	O^-	Oxygen atom anion	o-
81	Cr	Chromium atom	cr
82	Te	Tellurium atom	te
83	Te⁺	Tellurium atom cation	te+
84	DO	Hydroxyl-d	od
85	DS	Mercapto-d	ds
86	TeH	Telluryl radical	teh
87	D₂O	Deuterium oxide	d2o
88	D₂S	Hydrogen sulfide-d2	d2s
89	H₂Te	Hydrogen Telluride	h2te
90	Mn	Manganese atom	mn
91	I	Iodine atom	iodine
92	I^-	Iodine atom anion	iodine-
93	I⁺	Iodine atom cation	iodine+
94	DF	Hydrofluoric acid-d	df
95	DCl	Hydrochloric acid-d	dcl
96	HI	Hydrogen iodide	hi
97	HI⁺	Hydrogen iodide cation	hi+
98	H₂F⁺	dihydrogen fluoride cation	h2f+
99	H₂I⁺	Iodonium	h2i+
100	Ne^-	Neon atom anion	ne-
101	Ar^-	Argon atom anion	ar-
102	Ar⁺	Argon atom cation	ar+
103	Fe	Iron atom	fe
104	Xe	Xenon atom	xe
105	NeH⁺	neon hydrogen cation	neh+
106	XeH⁺	Xenon, protonated	xeh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂^-	lithium diatomic anion	li2-
110	Li₂⁺	lithium diatomic cation	li2+
111	NaLi^-	lithium sodium anion	lina-
112	NaLi⁺	lithium sodium cation	lina+
113	Cu₂	Copper diatomic	cu2
114	Be₂^-	Beryllium diatomic anion	be2-
115	Be₂⁺	Beryllium diatomic cation	be2+
116	Mg₂^-	magnesium diatomic anion	mg2-
117	Mg₂⁺	magnesium diatomic cation	mg2+
118	B₂^-	Boron diatomic anion	b2-
119	Al₂	Aluminum diatomic	al2
120	Al₂^-	aluminum diatomic anion	al2-
121	Al₂⁺	aluminum diatomic cation	al2+
122	BC^-	boron monocarbide anion	bc-
123	BC⁺	boron monocarbide cation	bc+
124	C₂^-	carbon diatomic anion	c2-
125	SiC^-	silicon monocarbide anion	sic-
126	SiC⁺	silicon monocarbide cation	sic+
127	Si₂	Silicon diatomic	si2
128	Si₂^-	silcon diatomic anion	si2-
129	Si₂⁺	silcon diatomic cation	si2+
130	C₂H⁺	Ethynyl cation	c2h+
131	ZnCH₂	Zinc methylene	znch2
132	CCH₂	vinylidene	vinylidene
133	CuCH₃	monomethyl copper	cuch3
134	ZnCH₃	Zinc monomethyl	znch3
135	CH₃CH	methylmethylene	ch3ch
136	CH₂SiH₂	silaethylene	ch2sih2
137	C₂H₅⁺	Ethyl cation	c2h5+
138	CH₃SiH₃	methyl silane	ch3sih3
139	GeH₃CH₃	methyl germane	geh3ch3
140	LiN⁺	Lithium Nitride cation	lin+
141	BeN^-	Beryllium mononitride anion	ben-
142	BN^-	boron nitride anion	bn-
143	AlN^-	aluminum mononitride anion	aln-
144	AlN⁺	aluminum mononitride cation	aln+
145	BN⁺	boron nitride cation	bn+
146	AlN	Aluminum nitride	aln
147	CN⁺	Cyano cation	cn+
148	CP	Carbon monophosphide	cp
149	CP^-	carbon monophosphide anion	cp-
150	CP⁺	carbon monophosphide cation	cp+
151	SiN	Silicon nitride	sin
152	SiN^-	silicon mononitride anion	sin-
153	SiN⁺	silicon mononitride cation	sin+
154	SiP^-	Silicon monophosphide anion	sip-
155	SiP⁺	Silicon monophosphide cation	sip+
156	TiN	Titanium mononitride	tin
157	PN^-	phosphorus nitride anion	pn-
158	PN⁺	phosphorus nitride cation	pn+
159	P₂^-	phosphorus diatomic anion	p2-
160	P₂⁺	phosphorus diatomic cation	p2+
161	SbN	Antimony nitride	sbn
162	As₂	Arsenic diatomic	as2
163	HNB	hydrogen nitrogen boron	hnb
164	HNC	hydrogen isocyanide	hnc
165	HCN^-	Hydrogen cyanide anion	hcn-
166	HCP	Phosphaethyne	hcp
167	NNH	Dinitrogen monohydride	nnh
168	HPO	Hydrogen phosphorus oxide	hpo
169	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN⁺	hydrocyanonium cation	h2cn+
172	HCNH⁺	N-protonated HCN	hcnh+
173	P₂H₄	Diphosphine	p2h4
174	CH₃PH₂	Methyl phosphine	ch3ph2
175	CH₃NH₃⁺	protonated methylamine	ch3nh3+
176	LiO^-	lithium oxide anion	lio-
177	LiO⁺	lithium oxide cation	lio+
178	NaO^-	sodium oxide anion	nao-
179	NaO⁺	sodium oxide cation	nao+
180	CuO	Copper Monoxide	cuo
181	BeO^-	Beryllium monoxide anion	beo-
182	BeS	beryllium sulfide	bes
183	MgO	magnesium oxide	mgo
184	MgO^-	magnesium oxide anion	mgo-
185	MgO⁺	magnesium oxide cation	mgo+
186	MgS	magnesium sulfide	mgs
187	MgS^-	magnesium sulfide anion	mgs-
188	MgS⁺	magnesium sulfide cation	mgs+
189	ZnO	zinc monoxide	zno
190	ZnS	Zinc sulfide	zns
191	BeS^-	Beryllium monosulfide anion	bes-
192	BeS⁺	Beryllium monosulfide cation	bes+
193	BO^-	boron monoxide anion	bo-
194	AlO	Aluminum monoxide	alo
195	AlO^-	Aluminum monoxide anion	alo-
196	AlO⁺	aluminum monoxide cation	alo+
197	BS	boron sulfide	bs
198	BS^-	boron monosulfide anion	bs-
199	BS⁺	boron monosulfide cation	bs+
200	AlS	Aluminum sulfide	als
201	AlS^-	aluminum monosulfide anion	als-
202	AlS⁺	aluminum monosulfide cation	als+
203	BO⁺	boron monoxide cation	bo+
204	CS	carbon monosulfide	cs
205	CS^-	carbon monosulfide anion	cs-
206	CS⁺	carbon monosulfide cation	cs+
207	SiO^-	silicon monoxide anion	sio-
208	SiO⁺	silicon monoxide cation	sio+
209	SiS^-	silicon monosulfide anion	sis-
210	SiS⁺	silicon monosulfide cation	sis+
211	CSe^-	Carbon monoselenide anion	cse-
212	CSe⁺	Carbon monoselenide cation	cse+
213	NS⁺	nitrogen sulfide cation	ns+
214	PO^-	phosphorus monoxide anion	po-
215	PO⁺	phosphorus monoxide cation	po+
216	PS^-	phosphorus monosulfide anion	ps-
217	PS⁺	phosphorus monosulfide cation	ps+
218	AsO	Arsenic monoxide	aso
219	SO^-	sulfur monoxide anion	so-
220	S₂^-	sulfur diatomic anion	s2-
221	S₂⁺	sulfur diatomic cation	s2+
222	SeO^-	selenium monoxide anion	seo-
223	SeO⁺	selenium monoxide cation	seo+
224	SeS	Selenium monosulfide	ses
225	SeS^-	selenium monosulfide anion	ses-
226	SeS⁺	selenium monosulfide cation	ses+
227	TeO	Tellurium monoxide	teo
228	Se₂^-	selenium diatomic anion	se2-
229	Se₂⁺	selenium diatomic cation	se2+
230	Te₂	Tellurium diatomic	te2
231	NaOH	sodium hydroxide	naoh
232	MgOH	magnesium hydroxide	mgoh
233	CaOH	Calcium monohydroxide	caoh
234	HCS	Thioformyl radical	hcs
235	HCS^-	Thioformyl anion	hcs-
236	HCS⁺	Thioformyl cation	hcs+
237	HNO^-	Nitrosyl hydride anion	hno-
238	HNS	Sulfur imide	hns
239	HNS^-	Sulfur imide anion	hns-
240	HO₂^-	Hydroperoxy anion	ho2-
241	CH₃O	Methoxy radical	ch3o
242	CH₃S	thiomethoxy	ch3s
243	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
244	CH₃SeH	Methane selenol	ch3seh
245	H₂ONH₃	Water Ammonia Dimer	h2onh3
246	LiCl^-	lithium chloride anion	licl-
247	LiCl⁺	lithium chloride cation	licl+
248	NaF^-	sodium fluoride anion	naf-
249	KF	Potassium Fluoride	kf
250	NaCl^-	sodium chloride anion	nacl-
251	NaCl⁺	sodium chloride cation	nacl+
252	KCl	Potassium Chloride	kcl
253	CuF	Copper monofluoride	cuf
254	LiBr^-	lithium bromide anion	libr-
255	LiBr⁺	lithium bromide cation	libr+
256	CuCl	Copper monochloride	cucl
257	NaBr	Sodium Bromide	nabr
258	NaBr^-	sodium bromide anion	nabr-
259	NaBr⁺	sodium bromide cation	nabr+
260	KBr	Potassium Bromide	kbr
261	LiI	Lithium Iodide	lii
262	NaI	Sodium Iodide	nai
263	KI	Potassium Iodide	ki
264	LiF^-	lithium fluoride anion	lif-
265	BeF	Beryllium monofluoride	bef
266	BeF⁺	Beryllium monofluoride cation	bef+
267	BeCl	beryllium monochloride	becl
268	MgF	Magnesium monofluoride	mgf
269	MgF^-	magnesium fluoride anion	mgf-
270	CaF	Calcium monofluoride	caf
271	MgCl	magnesium monochloride	mgcl
272	MgCl^-	magnesium monochloride anion	mgcl-
273	MgCl⁺	magnesium monochloride cation	mgcl+
274	CaCl	calcium monochloride	cacl
275	ZnF^-	Zinc monofluoride anion	znf-
276	ZnF⁺	Zinc monofluoride cation	znf+
277	ZnCl	Zinc monochloride	zncl
278	BeCl^-	beryllium monochloride anion	becl-
279	BeCl⁺	beryllium monochloride cation	becl+
280	BF^-	Boron monofluoride anion	bf-
281	BF⁺	Boron monofluoride cation	bf+
282	AlF^-	Aluminum monofluoride anion	alf-
283	AlF⁺	Aluminum monofluoride cation	alf+
284	BCl	boron monochloride	bcl
285	BCl^-	boron monochloride anion	bcl-
286	BCl⁺	boron monochloride cation	bcl+
287	AlCl^-	aluminum monochloride anion	alcl-
288	AlCl⁺	aluminum monochloride cation	alcl+
289	AlI	Aluminum monoiodide	ali
290	CF^-	carbon monofluoride anion	cf-
291	CF⁺	carbon monofluoride cation	cf+
292	CCl	carbon monochloride	ccl
293	CCl^-	carbon monochloride anion	ccl-
294	CCl⁺	carbon monochloride cation	ccl+
295	SiCl^-	silicon monochloride anion	sicl-
296	SiCl⁺	silicon monochloride cation	sicl+
297	NF	nitrogen fluoride	nf
298	NF^-	nitrogen monofluorine anion	nf-
299	NF⁺	nitrogen monofluoirde cation	nf+
300	NCl^-	nitrogen monochloride anion	ncl-
301	NCl⁺	nitrogen monochloride cation	ncl+
302	PF	phosphorus monofluoride	pf
303	PF^-	phosphorus monofluoride anion	pf-
304	PF⁺	phosphorus monofluoride cation	pf+
305	PCl	phosphorus chloride	pcl
306	PCl^-	phosphorus monochloride anion	pcl-
307	PCl⁺	phosphorus monochloride cation	pcl+
308	SbF	Antimony monofluoride	sbf
309	SbCl	Antimony monochloride	sbcl
310	FO^-	flourine oxide anion	fo-
311	FO⁺	fluorine monoxide cation	fo+
312	ClO^-	chlorine monoxide anion	clo-
313	SF^-	sulfur monofluoride anion	sf-
314	SCl^-	sulfur monochloride anion	scl-
315	IO	Iodine monoxide	io
316	ClF^-	clorine monofluoride anion	clf-
317	BrF^-	bromine fluoride anion	brf-
318	BrF⁺	bromine fluoride cation	brf+
319	BrCl^-	bromine chloride anion	brcl-
320	BrCl⁺	bromine chloride cation	brcl+
321	IF	Iodine monofluoride	if
322	ICl	Iodine monochloride	icl
323	IBr	Iodine monobromide	ibr
324	I₂	Iodine diatomic	i2
325	I₂⁺	Iodine diatomic cation	i2+
326	DOCl	Hypochlorous acid-d	docl
327	HOI	Hypoiodous acid	hoi
328	FHF	Hydrogen difluoride	fhf
329	NH₂F	monofluoroamine	nh2f
330	H₂F₂	Hydrogen fluoride dimer	h2f2
331	CH₃I	methyl iodide	ch3i
332	SiH₃I	Silyl Iodide	sih3i
333	Ne₂	Neon diatomic	ne2
334	C₃⁺	carbon trimer cation	c3+
335	C₃H₃	Propargyl radical	propargyl
336	C₃H₃^-	Propargyl anion	c3h3-
337	C₃H₃⁺	cyclopropenyl cation	cpr+
338	C₃H₃⁺	Propargyl cation	c3h3+
339	Zn(CH₃)₂	dimethyl zinc	dmz
340	SiH₂(CH₃)₂	dimethylsilane	dms
341	CuCN	Copper cyanide	cucn
342	N₃^-	azide anion	n3-
343	HCNN	diazomethyl radical	hcnn
344	CH₂N₂	diazirine	ch2n2
345	CH₂NN	diazomethane	ch2nn
346	CH₃CN⁺	Acetonitrile cation	ch3cn+
347	CH₃NC	methyl isocyanide	ch3nc
348	NHCHNH₂	aminomethanimine	cn2h4
349	C₂H₅N	Aziridine	c2h5n
350	CH₂CHNH₂	aminoethene	aminoethene
351	CH₂NCH₃	N-methylmethanimine	nmm
352	NH₂BHNH₂	diaminoborane	nh2bhnh2
353	CH₃NHCH₃	Dimethylamine	ch3nhch3
354	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
355	CNO^-	fulminate	cno-
356	NCO^-	cyanate	nco-
357	SCN	thiocyanato radical	scn
358	SCN^-	thiocyanide anion	scn-
359	BO₂	Boron dioxide	bo2
360	BO₂^-	Boron dioxide anion	bo2-
361	BO₂⁺	Boron dioxide cation	bo2+
362	N₂O⁺	Nitrous oxide cation	n2o+
363	CO₂^-	Carbon dioxide anion	co2-
364	OCS⁺	Carbonyl sulfide cation	cos+
365	SiO₂	silicon dioxide	sio2
366	CS₂⁺	Carbon disulfide cation	cs2+
367	SCTe	Carbon sulfide Telluride	scte
368	NO₂^-	Nitrogen dioxide anion	no2-
369	PO₂	Phosphorus dioxide	po2
370	PO₂^-	Phosphorus dioxide anion	po2-
371	PO₂⁺	Phosphorus dioxide cation	po2+
372	O₃^-	Ozone anion	o3-
373	O₃⁺	Ozone cation	o3+
374	SO₂^-	Sulfur dioxide anion	so2-
375	SO₂⁺	Sulfur dioxide cation	so2+
376	TeO₂	Tellurium Dioxide	teo2
377	CS₂H⁺	Carbon disulfide, protonated	cs2h+
378	HNCO	Isocyanic acid	hnco
379	HOCN	cyanic acid	hocn
380	HCO₂^-	formate anion	hco2-
381	HNNO	nitrosoazane	hnno
382	HOCO⁺	Hydrocarboxyl cation	hoco+
383	HNO₂	Nitrous acid	hno2
384	HNO₂⁺	nitrous acid cation	hno2+
385	CH₂CO⁺	Ketene cation	ch2co+
386	HCCOH	ethynol	hccoh
387	CH₂O₂	Dioxirane	diox
388	CH₂CHO	Vinyloxy radical	ch2cho
389	CH₃CO	Acetyl radical	ch3co
390	CH₃CO^-	Acetyl anion	ch3co-
391	CH₃CO⁺	acetyl cation	ch3co+
392	CH₂OOH	CH2OOH radical	ch2ooh
393	CH₃OO	methylperoxy radical	ch3oo
394	CH₃OO^-	methylperoxy anion	ch3oo-
395	CH₃OO⁺	methylperoxy cation	ch3oo+
396	CH₂CHOH	ethenol	ch2choh
397	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
398	CH₃OOH	Methyl peroxide	ch3ooh
399	H₂OH₂CO	water formaldehyde dimer	h2oh2co
400	CH₃CH₂O	Ethoxy radical	ethoxy
401	CH₃OCH₂	methoxymethyl radical	ch3och2
402	CH₃OHH₂O	methanol water dimer	ch3ohh2o
403	H₂OCH₃OH	water methanol dimer	h2och3oh
404	ZnF₂	Zinc difluoride	znf2
405	FCN	Cyanogen fluoride	fcn
406	ClCN	chlorocyanogen	clcn
407	ICN	Cyanogen iodide	icn
408	MgCl₂	Magnesium dichloride	mgcl2
409	ZnCl₂	Zinc dichloride	zncl2
410	CaF₂	Calcium difluoride	caf2
411	BrNO	Nitrosyl bromide	brno
412	INO	Nitrosyl iodide	ino
413	CF₂^-	Difluoromethylene anion	cf2-
414	CF₂⁺	Difluoromethylene cation	cf2+
415	CCl₂	dichloromethylene	ccl2
416	CCl₂^-	dichloromethylene anion	ccl2-
417	CCl₂⁺	dichloromethylene cation	ccl2+
418	SiCl₂	Dichlorosilylene	sicl2
419	FOO	Dioxygen monofluoride radical	foo
420	ClOO	chloroperoxy radical	cloo
421	ClOO⁺	chloroperoxy cation	cloo+
422	OClO⁺	Chlorine dioxide cation	oclo+
423	ClS₂	Sulfur chloride	cls2
424	OBrO	Bromine dioxide radical	obro
425	NF₂	Difluoroamino radical	nf2
426	NF₂⁺	Difluoroamino cation	nf2+
427	F₂O	Difluorine monoxide	f2o
428	SF₂⁺	sulfur difluoride cation	sf2+
429	Cl₂O	Dichlorine monoxide	cl2o
430	BrOCl	Bromine hypochlorite	brocl
431	BrOBr	Bromine oxide	brobr
432	I₃^-	triiodide	i3-
433	HCCF⁺	fluoroacetylene cation	hccf+
434	HFCO	formyl fluoride	hfco
435	COHCl	Formyl chloride	cohcl
436	COHBr	Formyl bromide	cohbr
437	BHF₂	Difluoroborane	bhf2
438	BHCl₂	Borane, dichloro-	bhcl2
439	HOClO	Chlorous acid	hoclo
440	CH₂FCl	fluorochloromethane	ch2fcl
441	CH₂FI	fluoroiodomethane	ch2fi
442	CH₂ClI	chloroiodomethane	ch2cli
443	CH₂BrI	bromoiodomethane	ch2bri
444	CH₂I₂	Diiodomethane	ch2i2
445	CH₂CHF⁺	fluoroethene cation	ch2chf+
446	C₂H₃Cl	Ethene, chloro-	ch2chcl
447	C₂H₃Br	vinyl bromide	c2h3br
448	C₂H₃I	Vinyl iodide	c2h3i
449	CH₃OCl	methyl hypochlorite	ch3ocl
450	C₂H₅F	fluoroethane	c2h5f
451	CH₃CH₂Cl	Ethyl chloride	c2h5cl
452	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
453	C₂H₅I	Ethyl iodide	c2h5i
454	XeF₂	Xenon difluoride	xef2
455	C₄⁺	Carbon tetramer cation	c4+
456	C₂H₃CCH	1-Buten-3-yne	c2h3cch
457	H₂CCCCH₂	Butatriene	h2cccch2
458	C₄H₆	Cyclobutene	c822355
459	C₄H₆	Methylenecyclopropane	c6142730
460	CH₂CCHCH₃	1,2-Butadiene	butad12
461	CH₃CCCH₃	2-Butyne	c503173
462	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
463	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
464	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
465	B(CH₃)₃	trimethylborane	bme3
466	Al(CH₃)₃	trimethyl aluminum	tma
467	C(CH₃)₃	Tert-butyl radical	tbutyl
468	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
469	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
470	CH₃CH(CH₃)CH₃	Isobutane	isobutane
471	SiH(CH₃)₃	trimethylsilane	trimsi
472	C₂N₂⁺	Cyanogen cation	c2n2+
473	P₄	Phosphorus tetramer	p4
474	HCCCN	Cyanoacetylene	hcccn
475	C₃H₃N	acrylonitrile	ch2chcn
476	C₃H₇N	Cyclopropylamine	cpram
477	C₃H₇N	Azetidine	azet
478	C₂H₈N₂	Ethylenediamine	ethdiam
479	CH₃NHNHCH₃	dimethyl hydrazine	dmh
480	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
481	N(CH₃)₃	Trimethylamine	trimeam
482	As(CH₃)₃	trimethyl arsine	tmas
483	Li₂O₂	dilithium dioxide	li2o2
484	B₂O₂	Diboron dioxide	b2o2
485	CO₃	Carbon trioxide	co3
486	CO₃^--	carbonate	co3--
487	NO₃	Nitrogen trioxide	no3
488	SO₃^-	Sulfur trioxide anion	so3-
489	SO₃⁺	Sulfur trioxide cation	so3+
490	TeO₃	Tellurium trioxide	teo3
491	HCO₃^-	bicarbonate anion	hco3-
492	HSO₃	Hydroxysulfonyl radical	hso3
493	C₂H₂CO	cyclopropenone	c2h2co
494	HCCCHO	2-propynal	hcccho
495	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
496	H₂CO₃	Carbonic acid	h2co3
497	H₂CS₃	thiocarbonic acid	h2cs3
498	C₂H₃NO	Nitrosoethylene	c2h3no
499	CH₃COO^-	acetate anion	ch3coo-
500	CH₃ONO	Methyl nitrite	ch3ono
501	H₃BO₃	Boric acid	h3bo3
502	C₃H₄O	2-Propyn-1-ol	c107197
503	C₃H₄O	allenol	c9000071
504	C₃H₄O	Cyclopropanone	cpone
505	C₃H₄O	Methylketene	c6004440
506	NH₂CONH₂⁺	Urea cation	urea+
507	NH₂CSNH₂	Thiourea	thiourea
508	C₂H₄O₂	1,3-dioxetane	c2h4o2
509	CH₃COOH	Acetic acid	ch3cooh
510	CH₃OCHO	methyl formate	ch3ocho
511	CHOCH₂OH	hydroxy acetaldehyde	haa
512	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
513	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
514	HCOOHH₂O	Formic acid water dimer	hcoohh2o
515	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
516	CH₃CONH₂	Acetamide	acetamide
517	C₂H₅OO	ethylperoxy radical	c2h5oo
518	C₃H₆O	Propylene oxide	prox
519	C₃H₆S	Thietane	thietane
520	C₃H₆S	Thiirane, methyl-	methiirane
521	C₂H₆O₂	1,2-Ethanediol	ethdiol
522	CH₃OOCH₃	dimethylperoxide	dmp
523	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
524	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
525	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
526	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
527	C₃H₇SH	1-Propanethiol	prsh
528	CH₃CHSHCH₃	2-Propanethiol	isoprsh
529	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
530	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
531	Na₂F₂	Sodium Fluoride Dimer	na2f2
532	Na₂Cl₂	Disodium dichloride	na2cl2
533	C₂F₂	difluoroacetylene	c2f2
534	C₂Cl₂	dichloroacetylene	c2cl2
535	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
536	ClNO₂	Nitryl chloride	clno2
537	BrONO	Bromine nitrite	brono
538	N₂F₂	(Z)-Difluorodiazene	n2f2_z
539	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
540	COFCl	Carbonic chloride fluoride	cofcl
541	CCl₂O	Phosgene	cl2co
542	COBr₂	Carbonic dibromide	cobr2
543	BF₃^-	Borane, trifluoro- anion	bf3-
544	AlF₂Cl	Aluminum chloride difluoride	alclf2
545	AlFCl₂	Aluminum dichloride fluoride	alcl2f
546	AlCl₃	Aluminum trichloride	alcl3
547	AlBr₃	Aluminum Bromide	albr3
548	ClO₃	Chlorine trioxide	clo3
549	ClO₃^-	chlorate anion	clo3-
550	BrO₃^-	Bromate anion	bro3-
551	CF₃	Trifluoromethyl radical	cf3
552	CCl₃	Trichloromethyl radical	ccl3
553	CCl₃^-	Trichloromethyl anion	ccl3-
554	CCl₃⁺	Trichloromethyl cation	ccl3+
555	SiCl₃	trichlorosilyl radical	sicl3
556	SiCl₃⁺	trichlorosilyl cation	sicl3+
557	FSSF	Difluorodisulfane	fssf
558	S₂F₂	Thio-thionyl fluoride	s2f2
559	SOCl₂	thionyl chloride	socl2
560	SeOCl₂	selenium oxychloride	seocl2
561	NF₃^-	Nitrogen trifluoride anion	nf3-
562	NF₃⁺	Nitrogen trifluoride cation	nf3+
563	PF₃	Phosphorus trifluoride	pf3
564	AsF₃	Arsenic trifluoride	asf3
565	PCl₃	Phosphorus trichloride	pcl3
566	SbF₃	Antimony Trifluoride	sbf3
567	SbCl₃	Antimony Trichloride	sbcl3
568	AsBr₃	Arsenic tribromide	asbr3
569	NI₃	Nitrogen triiodide	ni3
570	PI₃	Phosphorus triiodide	pi3
571	ClSSCl	Disulfur dichloride	s2cl2
572	BrF₃	Bromine trifluoride	brf3
573	IF₃	iodone trifluoride	if3
574	CHF₂Cl	difluorochloromethane	chf2cl
575	CHFCl₂	fluorodichloromethane	chfcl2
576	CHCl₃	Chloroform	chcl3
577	SiHCl₃	Trichlorosilane	sihcl3
578	CHF₂I	difluoroiodomethane	chf2i
579	CHFClI	fluorochloroiodomethane	chfcli
580	CHCl₂I	dichloroiodomethane	chcl2i
581	CHClBr₂	Methane, dibromochloro-	chclbr2
582	CHBr₃	bromoform	chbr3
583	CHI₃	Iodoform	chi3
584	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
585	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
586	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
587	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
588	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
589	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
590	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
591	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
592	CH₃COF	Acetyl fluoride	ch3cof
593	CH₂ClCHO	chloroacetaldehyde	ch2clcho
594	CH₃COCl	Acetyl Chloride	ch3cocl
595	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
596	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
597	CH₂CFCH₃	2-fluoropropene	2fpro
598	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
599	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
600	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
601	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
602	CH₃CH₂CH₂Br	n-propyl bromide	prbr
603	CH₃CHBrCH₃	i-propyl bromide	iprbr
604	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
605	C₅H₅^-	cylopentadienyl anion	c5h5-
606	C₅H₆	1,3-Cyclopentadiene	c542927
607	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
608	C₅H₆	3-Penten-1-yne, (E)-	c2004695
609	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
610	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
611	C₅H₆	Cyclopropylacetylene	c6746947
612	C₅H₇	1,3-pentadienyl radical	pdyl
613	C₅H₇	cyclopentenyl radical	cpyl
614	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
615	C₅H₈	1,2-Pentadiene	c591957
616	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
617	C₅H₈	1,3-Pentadiene, (E)-	c2004708
618	C₅H₈	1,4-Pentadiene	c591935
619	C₅H₈	2,3-Pentadiene	c591968
620	C₅H₈	Cyclobutane, methylene-	c1120565
621	C₅H₈	Cyclopentene	c142290
622	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
623	C₅H₁₀	1-Butene, 2-methyl-	c563462
624	C₅H₁₀	2-Butene, 2-methyl-	c513359
625	C₅H₁₀	2-Pentene, (E)-	c646048
626	C₅H₁₀	2-Pentene, (Z)-	c627203
627	C₅H₁₀	Cyclopentane	c287923
628	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
629	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
630	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
631	C₅H₁₂	Butane, 2-methyl-	buta2
632	C₅H₁₂	Pentane	pentane
633	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
634	Si(CH₃)₄	tetramethylsilane	tms
635	N₂O₃	Dinitrogen trioxide	n2o3
636	C₃H₂N₂	Malononitrile	c3h2n2
637	C₂H₃N₃	1H-1,2,4-Triazole	c288880
638	C₃H₄N₂	1H-Pyrazole	1hpyraz
639	C₄H₅N	(E)-2-Butenenitrile	c627269
640	C₄H₅N	(Z)-2-Butenenitrile	c1190767
641	C₄H₅N	2H-pyrrole	pyrrole2
642	C₄H₅N	3H-pyrrole	pyrrole3
643	C₄H₅N	Cyclopropanecarbonitrile	c5500210
644	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
645	C₃H₆N₂	3-Aminopropionitrile	c151188
646	C₅H₈	Bicyclo[2.1.0]pentane	c185944
647	C₅H₈	Spiropentane	c157404
648	C₄H₉N	Cyclobutylamine	cbam
649	C₄H₉N	Pyrrolidine	pyrrolidine
650	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
651	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
652	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
653	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
654	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
655	C₃O₂⁺	Carbon suboxide cation	c3o2+
656	CaCO₃	Calcium Carbonate	caco3
657	PO₄^---	phosphate	po4---
658	SO₄^--	sulfate	so4--
659	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
660	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
661	CH₃NO₃	Methyl nitrate	ch3no3
662	C₄H₄O	Furan	furan
663	C₄H₄O⁺	Furan cation	furan+
664	C₄H₄S	Thiophene	furans
665	C₃H₄O₂	β–Propiolactone	beta
666	C₃H₄O₂	2-Propenoic acid	propenoic2
667	C₃H₄O₂	propanedial	propanedial
668	C₃H₄O₂	propenalol	propenalol
669	C₂H₄O₃	trioxolane124	triox
670	HOCH₂COOH	Hydroxyacetic acid	hac
671	CH₂CHCONH₂	Acrylamide	c79061
672	CH₅N₃S	Hydrazinecarbothioamide	c79196
673	H₂NCH₂COOH	Glycine	glycine
674	C₄H₆O	cis-2-butenal	butenal2c
675	C₄H₆O	Cyclobutanone	cbutone
676	C₄H₆O	Furan, 2,3-dihydro-	furan23h
677	C₄H₆O	Furan, 2,5-dihydro-	furan25h
678	CHOCHCHCH₃	2-Butenal	butenal2
679	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
680	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
681	C₂H₆N₂O	Urea, methyl-	c598505
682	C₃H₆O₂	1,3-Dioxolane	dioxolane
683	CH₃COOCH₃	methyl acetate	aame
684	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
685	C₃H₇NO	dimethylformamide	dmf
686	C₃H₇NO	Propanamide	propanam
687	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
688	C₄H₈O	Cyclobutanol	c2919235
689	C₄H₈O	Furan, tetrahydro-	thf
690	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
691	CH₃COCH₂CH₃	2-Butanone	buta2one
692	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
693	CHOCH₂CH₂CH₃	Butanal	butanal
694	C₃H₈O₂	1,3-Propanediol	c504632
695	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
696	C₃H₈O₂	Methane, dimethoxy-	c109875
697	C₃H₈O₂	Propylene glycol	c57556
698	C₃H₈S₂	1,3-Propanedithiol	c109808
699	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
700	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
701	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
702	C₄H₁₀O	Propane, 2-methoxy-	c598538
703	C₄H₁₀O⁺	1-Butanol cation	butanol1+
704	C₂H₅SC₂H₅	Diethyl sulfide	etset
705	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
706	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
707	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
708	FNO₃	Fluorine nitrate	fno3
709	TiCl₄	Titanium tetrachloride	ticl4
710	ClO₄^-	perchlorate anion	clo4-
711	BF₄^-	tetrafluoroboron anion	bf4-
712	ClFO₃	Perchloryl fluoride	clfo3
713	SO₂Cl₂	Sulfuryl chloride	so2cl2
714	F₃NO	Nitrogen trifluoride oxide	f3no
715	F₃PO	Phosphoryl fluoride	pf3o
716	Cl₃PO	Phosphoryl chloride	pcl3o
717	CF₄	Carbon tetrafluoride	cf4
718	SiF₄	Silicon tetrafluoride	sif4
719	CFCl₃	Trichloromonofluoromethane	cfcl3
720	CCl₄⁺	Carbon tetrachloride cation	ccl4+
721	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
722	SiCl₄	Silane, tetrachloro-	sicl4
723	CF₃I	trifluoroiodomethane	cf3i
724	CBrCl₃	Methane, bromotrichloro-	cbrcl3
725	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
726	GeCl₄	Germanium Tetrachloride	gecl4
727	CCl₃I	trichloroiodomethane	ccl3i
728	CFClBrI	fluorochlorobromoiodomethane	cfclbri
729	CF₂I₂	difluorodiiodomethane	cf2i2
730	CCl₂I₂	dichlorodiiodomethane	ccl2i2
731	CBr₃I	tribromoiododmethane	cbr3i
732	CI₄	tetraiodomethane	ci4
733	SiI₄	silicon tetraiodide	sii4
734	C₂HF₃	Trifluoroethylene	c2hf3
735	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
736	CHClCCl₂	Trichloroethylene	chclccl2
737	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
738	HSO₃F	Fluorosulfonic acid	hso3f
739	CHClCCHCl	1,3-dichloroallene	chclcchcl
740	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
741	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
742	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
743	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
744	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
745	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
746	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
747	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
748	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
749	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
750	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
751	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
752	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
753	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
754	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
755	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
756	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
757	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
758	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
759	C₄H₉F	1-fluorobutane	butaf1
760	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
761	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
762	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
763	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
764	XeF₄	Xenon tetrafluoride	xef4
765	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
766	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
767	C₆H₄	Benzyne	benzyne
768	C₆H₅	phenyl	phenyl
769	C₆H₆	2,4-Hexadiyne	hexadiyne
770	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
771	C₆H₆⁺	Benzene cation	c6h6+
772	C₆H₈	(E)-hexa-1,3,5-triene	c821078
773	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
774	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
775	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
776	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
777	C₆H₈	3-Methylenecyclopentene	c930267
778	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
779	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
780	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
781	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
782	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
783	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
784	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
785	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
786	C₆H₁₀	1-Hexyne	hexyne1
787	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
788	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
789	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
790	C₆H₁₀	2-Hexyne	c764352
791	C₆H₁₀	cyclohexene	cyclohexene
792	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
793	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
794	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
795	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
796	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
797	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
798	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
799	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
800	C₆H₁₂	3-methylenepentane	c760214
801	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
802	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
803	C₆H₁₂	Cyclohexane	cyclohexane
804	C₆H₁₂	Cyclopentane, methyl-	c96377
805	C₆H₁₂	Ethylcyclobutane	c4806615
806	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
807	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
808	C₆H₁₄	Hexane	hexane
809	C₆H₁₄	Pentane, 2-methyl-	penta2
810	C₆H₁₄	Pentane, 3-methyl-	penta3
811	C₄N₂	2-Butynedinitrile	c4n2
812	C₂H₂N₄	sym-tetrazine	ttz
813	C₃H₃N₃	1,3,5-Triazine	triazine135
814	CH₃N₅	5-Aminotetrazole	c4418615
815	C₄H₄N₂	1,3-Diazine	diazine13
816	C₄H₄N₂	Pyrazine	pyrazine
817	C₄H₄N₂	Pyridazine	pyridazine
818	C₄H₄N₂	Succinonitrile	c110612
819	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
820	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
821	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
822	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
823	C₅H₅N	E-2,4-pentadienenitrile	bdcn
824	C₅H₅N	Pyridine	pyridine
825	B₃N₃H₆	borazine	borazine
826	C₆H₆	Fulvene	fulvene
827	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
828	C₅H₇N	(E)-2-Pentenenitrile	c26294984
829	C₅H₇N	(E)-3-Pentenenitrile	c16529661
830	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
831	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
832	C₅H₇N	Cyclobutanecarbonitrile	c4426113
833	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
834	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
835	C₅H₉N	Pentanenitrile	c110598
836	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
837	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
838	C₅H₁₁N	Cyclopentanamine	cypentam
839	C₅H₁₁N	Piperidine	piper
840	C₄H₁₂N₂	1,2-Butanediamine	c4426486
841	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
842	Li₂CO₃	Lithium Carbonate	li2co3
843	C₂O₄^--	oxalate anion	c2o4
844	N₂O₄	Dinitrogen tetroxide	n2o4
845	C₂H₃NO₃	Oxamic acid	oxamic
846	C₄H₄O₂	2(5H)-Furanone	furanone
847	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
848	C₂H₄N₂O₂	Oxalamide	oxalamide
849	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
850	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
851	C₄H₅NO	3-Methylisoxazole	isox3m
852	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
853	C₄H₅NS	4-Methylthiazole	c693958
854	C₅H₆S	Thiophene, 2-methyl-	c554143
855	C₅H₆S	Thiophene, 3-methyl-	c616444
856	C₄H₆O₂	2,3-Butanedione	c431038
857	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
858	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
859	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
860	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
861	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
862	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
863	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
864	C₄H₆OS	Vinyl sulfoxide	c1115157
865	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
866	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
867	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
868	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
869	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
870	C₄H₇NO	2-Pyrrolidinone	c616455
871	C₄H₇NO	Methacrylamide	c79390
872	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
873	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
874	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
875	CH₃CH(NH₂)COOH	Alanine	alanine
876	CH₃NHCH₂COOH	Sarcosine	sarcosine
877	NH₂CH₂CH₂COOH	β–alanine	betaalanine
878	NH₂COOC₂H₅	Urethane	urethane
879	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
880	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
881	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
882	NH₂CONHC₂H₅	Urea, ethyl-	c625525
883	C₄H₈O₂	1,3-Dioxane	dioxan13
884	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
885	C₄H₈O₂	1,4-Dioxane	dioxan14
886	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
887	C₄H₈OS	s-Ethyl thioacetate	c625605
888	C₃H₈O₃	1,2,3-Propanetriol	glycerin
889	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
890	C₄H₉NO	Butanamide	c541355
891	C₄H₉NO	Propanamide, 2-methyl-	c563837
892	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
893	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
894	C₅H₁₀O	2-Pentanone	mpk
895	C₅H₁₀O	Cyclopentanol	c96413
896	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
897	C₅H₁₀O	Pentanal	pal
898	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
899	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
900	C₅H₁₀S	Cyclopentanethiol	c1679078
901	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
902	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
903	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
904	C₄H₁₀O₂	1,3-Butanediol	budiol13
905	C₄H₁₀O₂	1,4-Butanediol	budiol14
906	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
907	C₄H₁₀OS	Diethyl sulfoxide	c70291
908	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
909	C₄H₁₁NO	Diethylhydroxylamine	c3710847
910	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
911	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
912	C₅H₁₂O	1-Pentanol	pentanol1
913	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
914	C₅H₁₂O	2-Pentanol	peol2
915	C₅H₁₂O	3-Pentanol	pentan3ol
916	C₅H₁₂O	Butane, 1-methoxy-	meobu
917	C₅H₁₂O	Propane, 1-ethoxy-	proet
918	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
919	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
920	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
921	C₅H₁₂S	1-Pentanethiol	c110667
922	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
923	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
924	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
925	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
926	C₅H₁₂S	Ethyl propyl sulfide	c4110503
927	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
928	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
929	CF₃CN	Acetonitrile, trifluoro-	cf3cn
930	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
931	B₂F₄	Diboron tetrafluoride	b2f4
932	C₂F₄	Tetrafluoroethylene	c2f4
933	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
934	C₂FCl₃	fluorotrichloroethene	c2fcl3
935	C₂Cl₄	Tetrachloroethylene	c2cl4
936	AsF₅	Arsenic pentafluoride	asf5
937	PCl₅	Phosphorus pentachloride	pcl5
938	SbCl₅	Antimony pentachloride	sbcl5
939	BrF₅	bromine pentafluoride	brf5
940	ClF₅	chlorinepentafluoride	clf5
941	IF₅	pentafluoroiodine	if5
942	CF₃CHO	trifluoroacetaldehyde	cf3cho
943	CCl₃CHO	trichloroacetaldehyde	ccl3cho
944	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
945	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
946	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
947	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
948	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
949	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
950	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
951	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
952	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
953	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
954	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
955	C₆H₅CH₂	benzyl radical	benzyl
956	C₆H₅CH₃	toluene	toluene
957	C₇H₈	cycloheptatriene	cht
958	C₇H₈	Norbornadiene	norbor
959	C₇H₈	Quadricyclane	qucy
960	C₇H₁₂	Norbornane	nor
961	C₇H₁₆	2-methylhexane	2mhex
962	C₇H₁₆	3-methylhexane	hex3m
963	C₇H₁₆	heptane	heptane
964	C₆H₇N	2-Methylpyridine	mp
965	C₆H₅NH₂	aniline	aniline
966	C₆H₁₃N	2-Methylpiperidine	pip2m
967	C₆H₁₃N	cyclohexanamine	cham
968	N₂O₅	Dinitrogen pentoxide	n2o5
969	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
970	C₆H₅O	phenoxy radical	phenoxy
971	C₅H₅NO	2(1H)-Pyridinone	c72762006
972	C₅H₅NO	2(3H)-Pyridinone	c9000048
973	C₅H₅NO	2(5H)-Pyridinone	c9000037
974	C₅H₅NO	2-Pyridinol	c109104
975	C₅H₅NO	3(2H)-Pyridinone	c9000004
976	C₅H₅NO	3(4H)-Pyridinone	c9000026
977	C₅H₅NO	3(6H)-Pyridinone	c9000015
978	C₅H₅NO	3-Pyridinol	c109002
979	C₅H₅NO	4(1H)-Pryidinone	c9000060
980	C₅H₅NO	4(3H)-Pryidinone	c9000059
981	C₅H₅NO	4-Pyridinol	c626642
982	C₆H₅OH	phenol	phenol
983	C₆H₆O	2,4-Cyclohexadienone	c24599573
984	C₆H₅SH	Benzenethiol	phsh
985	C₄H₈O₂S	Sulfolane	sulfolane
986	CH(C₂H₃)₃	trivinyl methane	tvm
987	C₆H₁₀O	cyclohexanone	chexo
988	C₆H₁₂O	hexanal	c6h12o
989	CF₃COCl	trifluoroacetyl chloride	cf3cocl
990	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
991	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
992	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
993	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
994	C₆H₅F	Fluorobenzene	bzf
995	C₆H₅Cl	chlorobenzene	bzcl
996	C₆H₅Br	bromobenzene	bzbr
997	C₆H₅CCH	phenylacetylene	phac
998	C₆H₅CHCH₂	Styrene	styrene
999	C₈H₈	cyclooctatetraene	cot
1000	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1001	CH₃C₆H₄CH₃	meta-xylene	mxylene
1002	CH₃C₆H₄CH₃	paraxylene	pxylene
1003	C₈H₁₈	Octane	c8h18
1004	C₆H₅CN	phenyl cyanide	phcn
1005	C₄O₄^--	squarate dianion	c4o4--
1006	S₈	Octasulfur	s8
1007	C₆H₄O₂	parabenzoquinone	pbq
1008	C₄H₄N₂O₂	Uracil	uracil
1009	C₆H₅OCH₃	Anisole	anisole
1010	C₆H₁₂O₂	Methyl pivalate	c598981
1011	C₆H₁₂O₂	Hexanoic acid	hexa
1012	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1013	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1014	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1015	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1016	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1017	C₂F₆	hexafluoroethane	c2f6
1018	IF₇	Iodine heptafluoride	if7
1019	C₆H₄F₂	metadifluorobenzene	mdfb
1020	C₆H₄F₂	orthodifluorobenzene	odfb
1021	C₈H₇N	Indole	indole
1022	C₆H₅NO₂	Nitrobenzene	c6h5no2
1023	C₆H₅COOH	benzoic acid	benzo
1024	C₁₀H₁₆	adamantane	adamantane
1025	C₆N₄^-	tetracyanoethylene anion	tcne-
1026	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1027	C₃F₈	perfluoropropane	c3f8
1028	Fe(C₅H₅)₂	ferrocene	fecp2
1029	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1030	C₁₂H₈	Acenaphthylene	acenaph
1031	C₁₂H₁₀	biphenyl	biphenyl
1032	C₆F₆	hexafluorobenzene	c6f6
1033	C₁₄H₁₀	Anthracene	anth
1034	C₁₄H₁₀	Phenanthrene	phenanthrene
1035	C₁₈H₁₂	Tetracene	tetracene
1036	C₂₄H₁₂	Coronene	coronene

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