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

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

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH⁺	sodium hydride cation	²Σ	C_∞v
25	Be	Beryllium atom	¹S	K_h
26	Be⁺	Beryllium atom cation	²S	K_h
27	Mg	Magnesium atom	¹S	K_h
28	Mg^-	Magnesium atom anion	²P	K_h
29	Mg⁺	Magnesium atom cation	²S	K_h
30	Ca	Calcium atom	¹S	K_h
31	BeH	beryllium monohydride	²Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	CaH	Calcium monohydride	²Σ	C_∞v
34	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
35	TiH	Titanium monohydride	⁴Φ	C_∞v
36	ZnH⁺	Zinc, protonated
37	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
42	B	Boron atom	²P	K_h
43	B	Boron atom	⁴P	K_h
44	B⁺	Boron atom cation	¹S	K_h
45	Al	Aluminum atom	²P	K_h
46	Al^-	Aluminum atom anion	³P	K_h
47	Al⁺	Aluminum atom cation	¹S	K_h
48	Sc	Scandium atom	²D	K_h
49	Sc⁺	Scandium cation	³D	K_h
50	Ga	Gallium atom	²P
51	Ga^-	Gallium atom anion	³P	O_h
52	Ga⁺	Gallium atom cation	¹S
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH	Boron monohydride	³Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	AlH	aluminum monohydride	¹Σ	C_∞v
57	ScH	Scandium monohydride	¹Σ	C_∞v
58	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
59	GaH	Gallium monohydride	¹Σ	C_∞v
60	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
61	BH₂	boron dihydride	²A₁	C_2v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	AlH₂	aluminum dihydride	²A₁	C_2v
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃⁺	boron trihydride cation	²B₂	C_2v
68	BH₃⁺	boron trihydride cation		C_2v
69	AlH₃	aluminum trihydride	¹A₁^'	D_3h
70	AlH₃^-	aluminum trihydride anion		C_3v
71	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
72	ScH₃	Scandium trihydride	¹A₁^'	D_3h
73	ScH₃	Scandium trihydride	¹A₁	C_3v
74	GaH₃	Gallium trihydride	¹A₁^'	D_3h
75	BH₄	borohydride	²B₂	C_2v
76	BH₄^-	borohydride anion	¹A₁	T_d
77	C	Carbon atom	³P₀	K_h
78	C	Carbon atom	³P₁	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	SiH	Silylidyne	²Π	C_∞v
90	SiH^-	silicon monohydride anion	³Σ	C_∞v
91	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
92	GeH	germylidene	²Π	C_∞v
93	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
94	CH₂	Methylene	³B₁	C_2v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂	germylene	¹A₁	C_2v
103	GeH₂^-	germylene anion	²B₁	C_2v
104	CH₃	Methyl radical	²A₁	D_3h
105	CH₃^-	methyl anion	¹A₁	C_3v
106	CH₃⁺	methyl cation	¹A₁^'	D_3h
107	SiH₃	Silyl radical	²A₁	C_3v
108	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
109	GeH₃	Germyl radical	²A₁	C_3v
110	GeH₃⁺	germyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄^-	Methane anion	²A₁	C_3v
117	CHD₃	methane-d3	¹A₁	C_3v
118	SiH₂D₂	silane-d2
119	SiH₄	Silane	¹A₁	T_d
120	GeH₄	Germane	¹A₁	T_d
121	SiH₅⁺	Silane, protonated
122	N	Nitrogen atom	⁴S	K_h
123	N^-	Nitrogen atom anion	³S	K_h
124	N⁺	Nitrogen atom cation	³P	K_h
125	P	Phosphorus atom	⁴S	K_h
126	P^-	Phosphorus atom anion	³P	K_h
127	P⁺	Phosphorus atom cation	³P	K_h
128	V	Vanadium atom	⁴F	K_h
129	V⁺	Vanadium atom cation	⁵D	K_h
130	As	Arsenic atomic	⁴S	K_h
131	As^-	Arsenic anion	³P	K_h
132	As⁺	Arsenic cation	³P	K_h
133	NH	Imidogen	³Σ^-	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	AsH	Arsenic monohydride	³Σ	C_∞v
136	AsH	Arsenic monohydride	¹Σ	C_∞v
137	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
138	ND₂	Amidogen-d2	²B₁	C_2v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	PH₂	Phosphino radical	²B₁	C_2v
143	AsH₂	Arsenic dihydride	²A₁	C_2v
144	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
145	ND₃	Ammonia-d3	¹A₁	C_3v
146	NH₃	Ammonia	¹A₁	C_3v
147	NH₃^-	Ammonia anion	²A₁	C_3v
148	NH₃⁺	ammonia cation	²A₂^"	D_3h
149	PH₃	Phosphine	¹A₁	C_3v
150	PH₃⁺	Phosphine cation	²A₁	C_3v
151	AsH₃	Arsine	¹A₁	C_3v
152	AsH₃⁺	Arsine cation	²A₁	C_3v
153	AsH₄⁺	Arsonium
154	NH₄	Ammonium radical
155	NH₄⁺	ammonium cation	¹A₁	T_d
156	PH₄	Phosphoranyl radical
157	PH₄⁺	phosphonium cation
158	O	Oxygen atom	³S	K_h
159	O^-	Oxygen atom anion	²P	K_h
160	O⁺	Oxygen atom cation	⁴S	K_h
161	S	Sulfur atom	³P	K_h
162	S	Sulfur atom
163	S^-	Sulfur atom anion	²P	K_h
164	S⁺	Sulfur atom cation	⁴S	K_h
165	Se	Selenium atom	³P	K_h
166	Se^-	Selenium atom anion	²P	K_h
167	Se⁺	Selenium atom cation	⁴S	K_h
168	DO	Hydroxyl-d	²Π	C_∞v
169	OH	Hydroxyl radical	²Π	C_∞v
170	OH^-	hydroxide anion	¹Σ	C_∞v
171	OH⁺	hydoxyl cation	³Σ	C_∞v
172	DS	Mercapto-d	²Π	C_∞v
173	HS	Mercapto radical	²Π	C_∞v
174	HS^-	mercapto anion	¹Σ	C_∞v
175	HS⁺	sulfur monohydride cation	³Σ	C_∞v
176	CrH	Chromium hydride	⁶Σ	C_∞v
177	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
178	HSe	Selenium monohydride	²Π	C_∞v
179	HSe^-	selenium monohydride anion	¹Σ	C_∞v
180	HSe⁺	selenium monohydride cation	³Σ	C_∞v
181	D₂O	Deuterium oxide	¹A₁	C_2v
182	H₂O	Water	¹A₁	C_2v
183	H₂O^-	water anion	²A₁	C_2v
184	H₂O^-	water anion	²A^'	C_s
185	H₂O⁺	water cation	²B₁	C_2v
186	HDO	Water-d1	¹A₁	C_2v
187	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
188	H₂S	Hydrogen sulfide	¹A₁	C_2v
189	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
190	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
191	H₂Se	Hydrogen selenide	¹A₁	C_2v
192	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
193	H₃O⁺	hydronium cation	¹A₁	C_3v
194	H₃S⁺	Sulfonium cation	¹A₁	C_3v
195	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
196	F	Fluorine atom	²P	K_h
197	F^-	Fluorine atom anion	¹S	K_h
198	F⁺	Fluorine atom cation	³S	K_h
199	F⁺	Fluorine atom cation	¹D	K_h
200	Cl	Chlorine atom	²P	K_h
201	Cl^-	Chlorine atom anion	¹S	K_h
202	Cl⁺	Chlorine atom cation	³P	K_h
203	Cl⁺	Chlorine atom cation	¹D	K_h
204	Br	Bromine atom	²P	K_h
205	Br^-	Bromine atom anion	¹S	K_h
206	Br⁺	Bromine atom cation	³P	K_h
207	DF	Hydrofluoric acid-d	¹Σ	C_∞v
208	HF	Hydrogen fluoride	¹Σ	C_∞v
209	HF^-	hydrogen fluoride anion	²Σ	C_∞v
210	HF⁺	hydrogen fluoride cation	²Π	C_∞v
211	DCl	Hydrochloric acid-d	¹Σ	C_∞v
212	HCl	Hydrogen chloride	¹Σ	C_∞v
213	HCl^-	hydrogen chloride anion	²Σ	C_∞v
214	HCl⁺	hydrogen chloride cation	²Π	C_∞v
215	HBr	hydrogen bromide	¹Σ	C_∞v
216	HBr^-	hydrogen bromide anion	²Σ	C_∞v
217	HBr⁺	hydrogen bromide cation	²Π	C_∞v
218	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
219	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
220	Ne	Neon atom	¹S	K_h
221	Ne	Neon atom
222	Ne^-	Neon atom anion	²S	K_h
223	Ne⁺	Neon atom cation	²P	K_h
224	Ar	Argon atom	¹S	K_h
225	Ar^-	Argon atom anion	²S	K_h
226	Ar⁺	Argon atom cation	²P	K_h
227	Kr	Krypton atom	¹S	K_h
228	Kr⁺	Krypton cation	²P	K_h
229	HeLi⁺	Helium Lithium cation
230	NeH	neon hydrogen	²Σ	C_∞v
231	ArH⁺	Argon hydride cation	¹Σ	C_∞v
232	KrH⁺	Protonated Krypton	¹Σ	C_∞v
233	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
234	Li₂	Lithium diatomic	¹Σ_g	D_∞v
235	NaLi	lithium sodium	¹Σ	C_∞v
236	Na₂	Sodium diatomic	¹Σ_g	D_∞h
237	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
238	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
239	LiBe	Lithium Beryllium	²Σ	C_∞v
240	LiMg	Lithium magnesium	²Σ	C_∞v
241	NaBe	Sodium Beryllium	²Σ	C_∞v
242	NaMg	Sodium Magnesium	²Σ	C_∞v
243	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
244	Be₂	Beryllium diatomic	³Π_g	D_∞h
245	BeMg	Beryllium Magnesium	¹Σ	C_∞v
246	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
247	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
248	LiB	Lithium boride	³Π	C_∞v
249	LiAl	Lithium Aluminum
250	NaAl	Sodium aluminum	¹Σ	C_∞v
251	BeB	Beryllium monoboride	²Π	C_∞v
252	B₂	Boron diatomic	³Σ_g	D_∞h
253	B₂	Boron diatomic	¹Σ_g	D_∞h
254	B₂	Boron diatomic	⁵Σ_u	D_∞h
255	B₂⁺	Boron diatomic cation	²Π	D_∞h
256	BAl	Boron Aluminum	³Σ	C_∞v
257	BGa	Boron Gallium	³Σ	C_∞v
258	AlGa	Aluminum Gallium	³Σ	C_∞v
259	AlGa	Aluminum Gallium	¹Σ	C_∞v
260	Ga₂	Gallium diatomic	³P_iu
261	HBBH	Diborane(2)	³Σ_G	D_∞h
262	LiBH₄	Lithium borohydride	¹A₁	C_3v
263	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
264	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
265	B₂H₆	Diborane	¹A_g	D_2h
266	B₂H₆⁺	Diborane cation
267	Al₂H₆	dialane	¹A_G	D_2h
268	Ga₂H₆	digallane	¹A_G	D_2h
269	LiC	Lithium Carbide	⁴Σ	C_∞v
270	BeC	Beryllium Carbide	³Σ^-	C_∞v
271	BeC	Beryllium Carbide
272	CaC	Calcium monocarbide
273	BC	boron monocarbide	⁴Σ^-	C_∞v
274	AlC	Aluminum carbide	⁴Σ	C_∞v
275	BSi	Boron silicide	⁴Σ	C_∞v
276	BSi	Boron silicide	²Σ	C_∞v
277	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
278	C₂	Carbon diatomic	³Σ_g^-
279	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
280	SiC	silicon monocarbide	³Σ	C_∞v
281	SiC	silicon monocarbide	¹Σ	C_∞v
282	Si₂	Silicon diatomic	³Σ_g	D_∞h
283	GeC	Germanium monocarbide	¹Σ	C_∞v
284	GeC	Germanium monocarbide
285	SiGe	Silicon Germanium
286	Ge₂	Germanium diatomic	³Σ_g	D_∞h
287	C₂H	Ethynyl radical	²Σ	C_∞v
288	C₂H^-	Ethynyl anion	¹Σ	C_∞v
289	C₂H₂	Acetylene	¹Σ_g	D_∞h
290	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
291	C₂H₂⁺	acetylene cation
292	CCH₂	vinylidene	³B₂	C_2v
293	H₂CC^-	vinylidene anion
294	HCCH^-	acetylene anion
295	HCCH^-	acetylene anion
296	Si₂H₂	disilyne
297	Si₂H₂	disilyne
298	Si₂H₂	disilyne
299	Si₂H₂	disilyne
300	CH₃Li	methyl lithium	¹A₁	C_3v
301	CH₂BH	methyleneborane	¹A₁	C_2v
302	C₂H₃	vinyl	²A^'	C_s
303	C₂H₃^-	vinyl anion	¹A^'	C_s
304	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
305	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
306	C₂H₄	Ethylene	¹A_g	D_2h
307	C₂H₄^-	Ethylene anion	²A_g	C_2h
308	C₂H₄⁺	Ethylene cation	²B₃	D₂
309	Si₂H₄	Disilene
310	Si₂H₄	Disilene
311	Si₂H₄	Disilene
312	CH₃BH₂	methylborane	¹A^'	C_s
313	C₂H₅	Ethyl radical	²A^'	C_s
314	C₂H₅^-	Ethyl anion	¹A^'	C_s
315	C₂H₆	Ethane	¹A_1g	D_3d
316	C₂H₆	Ethane	¹A₁^'	D_3h
317	C₂H₆⁺	ethane cation	²B_g	C_2h
318	C₂H₆⁺	ethane cation	²A_g	C_i
319	Si₂H₆	disilane	¹E_u	D_3d
320	GeH₃CH₃	methyl germane	¹A₁	C_3v
321	C₂H₇⁺	Ethane, protonated	¹A	C₂
322	LiN	Lithium Nitride	³Σ	C_∞v
323	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
324	LiP	Lithium monophosphide
325	LiP	Lithium monophosphide
326	BeN	Beryllium mononitride	⁴Σ	C_∞v
327	BeN	Beryllium mononitride	²Π	C_∞v
328	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
329	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
330	MgN	Magnesium Nitride
331	MgN	Magnesium Nitride
332	BP	Boron monophosphide	³Π	C_∞v
333	BP	Boron monophosphide	¹Σ	C_∞v
334	AlP	Aluminum monophosphide	³Σ	C_∞v
335	AlP	Aluminum monophosphide	³Π	C_∞v
336	AlP	Aluminum monophosphide	¹Σ	C_∞v
337	GaN	Gallium mononitride	³Π	C_∞v
338	GaN	Gallium mononitride	¹Σ	C_∞v
339	GaP	Gallium monophosphide	³Σ	C_∞v
340	GaP	Gallium monophosphide	¹Σ	C_∞v
341	GaAs	Gallium arsenide	³Π
342	GaAs	Gallium arsenide	¹Σ
343	BN	boron nitride	³Π	C_∞v
344	BN	boron nitride	¹Σ	C_∞v
345	AlN	Aluminum nitride	³Π_i	C_∞v
346	CN	Cyano radical	²Σ	C_∞v
347	CN^-	cyanide anion	¹Σ	C_∞v
348	SiP	Silicon monophosphide	²Π	C_∞v
349	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
350	N₂	Nitrogen diatomic
351	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
352	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
353	PN	Phosphorus mononitride	¹Σ	C_∞v
354	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
355	AsN	Arsenic mononitride	¹Σ	C_∞v
356	AsP	Arsenic monophosphide	¹Σ	C_∞v
357	As₂	Arsenic diatomic	¹Σ_g	D_∞h
358	HCN	Hydrogen cyanide	¹Σ	C_∞v
359	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
360	HNC⁺	hydrogen isocyanide cation
361	HCP⁺	Phosphaethyne cation
362	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
363	LiNH₂	lithium amide
364	HBNH	Boranimine	¹Σ	C_∞v
365	CNH₂	Aminomethylidyne radical	²B₂	C_2v
366	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
367	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
368	HCNH	methyleneazane	²A^'	CS cis
369	HCNH	methyleneazane	²A^'	CS trans
370	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
371	H₂NN	Isodiazene
372	N₂H₂	(E)-diazene	¹A_g	C_2h
373	N₂H₂	(Z)-Diazene	¹A₁	C_2v
374	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
375	CH₂NH	Methanimine	¹A^'	C_s
376	CH₂NH⁺	Methanimine cation
377	CHNH₂	aminomethylene
378	CHNH₂⁺	Aminocarbene cation
379	CH₂PH	Phosphaethene	¹A^'	C_s
380	BH₂NH₂	Boranamine
381	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
382	N₂H₄	Hydrazine	¹A	C₂
383	N₂H₄⁺	hydrazine cation	²A_G	C_2h
384	CH₃NH₂	methyl amine	¹A^'	C_s
385	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
386	SiH₃NH₂	Silane, amino
387	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
388	BH₃PH₃	borane phosphine
389	BH₃NH₃	borane ammonia	¹A₁	C_3v
390	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
391	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
392	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
393	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
394	N₂H₇⁺	ammonia ammonium dimer
395	LiO	lithium oxide	²Σ	C_∞v
396	LiS	Lithium monosulfide	²Π	C_∞v
397	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
398	NaO	sodium monoxide	²Σ	C_∞v
399	NaS	Sodium sulfide	²Π	C_∞v
400	LiSe	Lithium monoselenide
401	BeO	beryllium oxide	¹Σ	C_∞v
402	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
403	CaO	Calcium monoxide	¹Σ	C_∞v
404	CaS	Calcium sulfide	¹Σ	C_∞v
405	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
406	BO	boron monoxide	²Σ	C_∞v
407	ScO	Scandium monoxide	²Σ	C_∞v
408	GaO	Gallium monoxide	²Σ	C_∞v
409	GaS	Gallium monosulfide
410	CO	Carbon monoxide	¹Σ	C_∞v
411	CO	Carbon monoxide	³Π	C_∞v
412	CO^-	carbon monoxide anion	²Π	C_∞v
413	CO⁺	carbon monoxide cation	²Σ	C_∞v
414	CS	carbon monosulfide	¹Σ	C_∞v
415	SiO	Silicon monoxide	¹Σ	C_∞v
416	SiS	silicon monosulfide	¹Σ	C_∞v
417	TiO	Titanium monoxide	³Δ	C_∞v
418	CSe	Carbon monoselenide	¹Σ	C_∞v
419	GeO	Germanium monoxide	¹Σ	C_∞v
420	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
421	GeS	Germanium monosulfide	¹Σ	C_∞v
422	SiSe	Silicon Monoselenide
423	SiSe⁺	Silicon Monoselenide cation
424	GeSe	Germanium monoselenide
425	NO	Nitric oxide	²Π	C_∞v
426	NO^-	nitric oxide anion	³Σ	C_∞v
427	NO⁺	nitric oxide cation	¹Σ	C_∞v
428	NS	Mononitrogen monosulfide	²Π	C_∞v
429	NS^-	nitrogen sulfide anion	³Σ	C_∞v
430	PO	Phosphorus monoxide	²Π	C_∞v
431	PS	phosphorus sulfide	²Σ	C_∞v
432	VO	Vanadium monoxide	⁴Σ^-
433	AsO	Arsenic monoxide	²Π	C_∞v
434	NSe	Nitrogen monoselenide	²Π	C_∞v
435	AsS	Arsenic monosulfide	²Π	C_∞v
436	PSe	Phosphorus monoselenide	²Π	C_∞v
437	AsSe	Arsenic monoselenide	²Π	C_∞v
438	O₂	Oxygen diatomic	³Σ_g	D_∞h
439	O₂	Oxygen diatomic	¹Δ_g	D_∞h
440	O₂^-	oxygen diatomic anion	²Π	D_∞h
441	O₂^--	dioxygen dianion
442	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
443	SO	Sulfur monoxide	³Σ	C_∞v
444	SO	Sulfur monoxide	¹Σ	C_∞v
445	SO⁺	sulfur monoxide cation	²Π	C_∞v
446	S₂	Sulfur diatomic	³Σ_g	D_∞h
447	SeO	Selenium monoxide	³Σ	C_∞v
448	SeS	Selenium monosulfide	³Σ	C_∞v
449	Se₂	Selenium diatomic	³Σ_g	D_∞h
450	LiOH	lithium hydroxide	¹Σ	C_∞v
451	BeOH	beryllium monohydroxide	²A^'	C_s
452	BeOH	beryllium monohydroxide	²Σ	C_∞v
453	HBO	Boron hydride oxide	¹Σ	C_∞v
454	HBS	hydrogen boron sulfide	¹Σ	C_∞v
455	COH	Hydroxymethylidyne
456	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
457	HCO	Formyl radical	²A^'	C_s
458	HCO^-	formyl anion	¹A^'	C_s
459	HCO⁺	Formyl cation	¹Σ	C_∞v
460	HCS	Thioformyl radical	²A^'	C_s
461	HNO	Nitrosyl hydride	¹A^'	C_s
462	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
463	NOH	Hydroxyimidogen	³A^"	C_s
464	NOH⁺	O-protonated nitric oxide	²A^'	C_s
465	HNS	Sulfur imide	¹A^'	C_s
466	HNS^-	Sulfur imide anion	²A	C_s
467	HO₂	Hydroperoxy radical	²A^"	C_s
468	HO₂⁺	Hydroperoxy cation	³A^"	C_s
469	HSO⁺	Sulfur Monoxide, S-protonated
470	SOH	Sulfur Hydroxide
471	SOH⁺	Sulfur Monoxide, protonated
472	HS₂	Thiosulfeno radical	²A^"	C_s
473	H₂CO	Formaldehyde	¹A₁	C_2v
474	H₂CO^-	formaldehyde anion	²A^'	C_s
475	H₂CO^-	formaldehyde anion
476	H₂CO⁺	formaldehyde cation	²B₂	C_2v
477	HOCH	hydroxycarbene	¹A^'	CS trans
478	HOCH	hydroxycarbene	¹A^'	CS cis
479	H₂CS	Thioformaldehyde	¹A₁	C_2v
480	H₂CS^-	thioformaldehyde anion
481	H₂CS^-	thioformaldehyde anion
482	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
483	H₂CSe	Selenoformaldehyde
484	H₂NO	nitroxide	²B₁	C_2v
485	H₂NO	nitroxide	²A^'	C_s
486	H₂O₂	Hydrogen peroxide	¹A	C₂
487	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
488	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
489	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
490	H₂OO	water oxide
491	HOSH	hydrogen thioperoxide
492	H₂S₂	Disulfane	¹A	C₂
493	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
494	H₂Se₂	hydrogen diselenide
495	CH₂OH	Hydroxymethyl radical	²A	C₁
496	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
497	CH₃O^-	methoxy anion	¹A₁	C_3v
498	CH₃O⁺	Methoxy cation	³A₁	C_3v
499	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
500	NH₂OH	hydroxylamine	¹A^'	C_s
501	NH₂OH⁺	Hydroxylamine cation
502	NH₃O	Ammonia Oxide	¹A₁	C_3v
503	H₂POH	Phosphinous acid	¹A₁^'	CS trans
504	H₂POH	Phosphinous acid	¹A₁^'	CS cis
505	H₃PO	Phosphine oxide	¹A₁	C_3v
506	NH₂SH	Thiohydroxylamine
507	NH₂SH	Thiohydroxylamine
508	NH₃S	sulfidoazane
509	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
510	CH₃OH	Methyl alcohol	¹A^'	C_s
511	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
512	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
513	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
514	CH₃OH⁺	Methyl alcohol cation	²A	C₁
515	CH₃SH	Methanethiol	¹A^'	C_s
516	CH₃SH⁺	Methanethiol cation	²A^"	C_s
517	SiH₃OH	silanol
518	NH₂OH₂⁺	protonated hydroxylamine
519	NH₃OH⁺	N-protonated hydroxylamine
520	H₂OH₂O	water dimer	¹A^'	C_s
521	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
522	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
523	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
524	LiF	lithium fluoride	¹Σ	C_∞v
525	LiCl	lithium chloride	¹Σ	C_∞v
526	NaF	sodium fluoride	¹Σ	C_∞v
527	NaF⁺	sodium fluoride cation	²Σ	C_∞v
528	NaCl	Sodium Chloride	¹Σ	C_∞v
529	LiBr	Lithium Bromide	¹Σ	C_∞v
530	LiF⁺	lithium fluoride cation	²Π	C_∞v
531	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
532	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
533	TiCl	Titanium Monochloride	⁴Σ	C_∞v
534	ZnF	Zinc monofluoride	²Σ	C_∞v
535	CaBr	Calcium monobromide
536	BF	Boron monofluoride	¹Σ	C_∞v
537	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
538	AlCl	Aluminum monochloride	¹Σ	C_∞v
539	ScF	Scandium monofluoride	¹Σ	C_∞v
540	BBr	Boron monobromide	¹Σ	C_∞v
541	GaF	Gallium monofluoride	¹Σ	C_∞v
542	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
543	AlBr	Aluminum monobromide
544	GaCl	Gallium monochloride	¹Σ_G	C_∞v
545	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
546	GaBr	Gallium monobromide
547	CF	Fluoromethylidyne	²Π	C_∞v
548	SiF	silicon monofluoride	²Π	C_∞v
549	SiF^-	silicon monofluoride anion	³Σ	C_∞v
550	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
551	SiCl	Clorosilylidyne	²Π	C_∞v
552	CBr	Carbon monobromide	²Π	C_∞v
553	GeF	Germanium monofluoride	²Π	C_∞v
554	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
555	GeCl	Germanium monochloride	²Π	C_∞v
556	GeCl⁺	Germanium monochloride cation
557	SiBr	Silicon monobromide	²Π	C_∞v
558	SiBr⁺	Silicon monobromide cation
559	NCl	nitrogen monochloride	³Σ	C_∞v
560	AsF	Arsenic monofluoride	³Σ	C_∞v
561	AsF	Arsenic monofluoride	¹Δ	C_∞v
562	NBr	nitrogen monobromide	³Σ^-	C_∞v
563	AsCl	Arsenic monochloride	³Σ	C_∞v
564	PBr	Phosphorus monobromide
565	FO	Oxygen monofluoride	²Π	C_∞v
566	ClO	Monochlorine monoxide	²Π	C_∞v
567	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
568	SF	Monosulfur monofluoride	²Π	C_∞v
569	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
570	SCl	sulfur monochloride	²Π	C_∞v
571	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
572	BrO	Bromine monoxide	²Π	C_∞v
573	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
574	BrO⁺	Bromine monoxide cation
575	SeF	Selenium monofluoride	²Π	C_∞v
576	SBr	Sulfur monobromide radical
577	SBr⁺	Sulfur monobromide cation
578	SeCl	Selenium monochloride	²Π	C_∞v
579	SeBr	Selenium monobromide
580	BrCl	Bromine monochloride	¹Σ	C_∞v
581	F₂	Fluorine diatomic	¹Σ_g	D_∞h
582	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
583	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
584	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
585	ClF⁺	clorine monofluoride cation	²Π	C_∞v
586	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
587	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
588	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
589	BrF	Bromine monofluoride	¹Σ	C_∞v
590	Br₂	Bromine diatomic	¹Σ_g	D_∞h
591	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
592	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
593	HCF	Fluoromethylene	¹A^'	C_s
594	HCF	Fluoromethylene	³A^"	C_s
595	HCCl	Chloromethylene	¹A^'	C_s
596	HCCl	Chloromethylene	³A^"	C_s
597	HSiF	fluorosilylene
598	HSiCl	Chlorosilylene
599	HSiBr	monobromosilylene
600	CHBr	bromomethylene	¹A^'	C_s
601	CHBr	bromomethylene	³A^"	C_s
602	HOF	Hypofluorous acid	¹A^'	C_s
603	HOCl	hypochlorous acid	¹A^'	C_s
604	HOCl⁺	hypochlorous acid cation
605	HOBr	Hypobromous acid	¹A^'	C_s
606	HOBr⁺	Hypobromous acid cation	²A^"	C_s
607	F₂H⁺	Fluorine, protonated	¹A^'	C_s
608	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
609	ClFH⁺	Chlorine fluoride, F-protonated
610	FClH⁺	Chlorine fluoride, Cl-protonated
611	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
612	CH₂Br	bromomethyl radical	²A^'	C_s
613	CH₂Br	bromomethyl radical
614	CH₂F	fluoromethyl radical	²A	C_s
615	CH₂F⁺	fluoromethyl cation
616	CH₂Cl⁺	chloromethyl cation
617	CH₂Cl	chloromethyl radical	²A^'	C_s
618	CH₂Cl	chloromethyl radical	²B₁	C_2v
619	NH₂Cl	chloramine	¹A^'	C_s
620	CH₃F⁺	methyl fluoride cation
621	CD₃F	methylfluoride-d3	¹A₁	C_3v
622	CH₃F	Methyl fluoride	¹A₁	C_3v
623	CD₃Cl	methyl chloride d3	¹A₁	C_3v
624	CH₃Cl	Methyl chloride	¹A₁	C_3v
625	CH₃Cl⁺	Methyl chloride cation
626	SiH₃F	monofluorosilane	¹A₁	C_3v
627	SiH₃Cl	chlorosilane	¹A₁	C₁
628	CH₃Br	methyl bromide	¹A₁	C_3v
629	GeH₃F	monofluorogermane
630	GeH₃Cl	monochlorogermane
631	SiH₃Br	bromosilane	¹A₁	C_3v
632	NH₃Cl⁺	protonated monochloroammonia
633	CH₃ClH⁺	methyl chloride, protonated
634	NH₄Cl	Ammonium chloride
635	LiNe⁺	Lithium Neon cation
636	Ne₂	Neon diatomic	¹Σ_g	D_∞h
637	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
638	Ar₂	Argon diatomic	¹S_g	D_∞h
639	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
640	Li₃	Lithium trimer	²B₂	C_2v
641	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
642	C₃	carbon trimer	¹Σ_g	D_∞h
643	C₃	carbon trimer	¹A₁	C_2v
644	SiC₂	Silicon dicarbide
645	C₃H₃	cyclopropenyl radical	²A^'	C_s
646	C₃H₄	cyclopropene	¹A₁	C_2v
647	CH₂CCH₂	allene	¹A₁	D_2d
648	CH₃CCH	propyne	¹A^'	C_3v
649	C₃H₅	Allyl radical	²A₂	C_2v
650	C₃H₅	Allyl radical	²A^"	C_s
651	C₃H₅⁺	Allyl cation	¹A₁	C_2v
652	CH₃CHCH	1-propenyl radical	²A^'	C_s
653	C₃H₆	Cyclopropane	¹A₁^'	D_3h
654	CH₂CHCH₃	Propene	¹A^'	C_s
655	C₃H₇	n-Propyl radical	²A^"	C₁
656	C₃H₇⁺	cyclopropane, protonated
657	CH₃CHCH₃	Isopropyl radical	²A	C₂
658	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
659	C₃H₈	Propane	¹A₁	C_2v
660	Si₃H₈	trisilane
661	LiCN	lithium cyanide	¹Σ	C*V LiCN
662	LiCN	lithium cyanide	¹A^'	C_s
663	LiCN	lithium cyanide	¹Σ	C*V LiNC
664	NaCN	Sodium Cyanide	¹Σ	C_∞v
665	NaCN	Sodium Cyanide	¹A	C_s
666	NaCN	Sodium Cyanide	¹Σ	C_∞v
667	ZnCN	Zinc monocyanide	²Σ	C_∞v
668	ZnNC	Zinc isocyanide	²Σ	C_∞v
669	AlCN	Aluminum monocyanide
670	AlNC	Aluminum isocyanide
671	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
672	CNN	Diazocarbene
673	NCN	Cyanoimidogen	³Σ_g	D_∞h
674	NCN	Cyanoimidogen	¹Σ_g	D_∞h
675	N₃	azide radical	²Π_g	D_∞h
676	N₃⁺	azide cation	³Σ_g	D_∞h
677	N₃⁺	azide cation	³Σ	C_∞v
678	HCCN	cyanomethylene	³A^"	C_s
679	HCCN	cyanomethylene	³Σ	C_∞v
680	HCCN	cyanomethylene
681	HN₃	hydrogen azide	¹A^'	C_s
682	HN₃⁺	Hydrazoic acid cation
683	HNCNH	diiminomethane	¹A	C₂
684	NH₂CN	cyanamide	¹A₁	C_2v
685	HNNNH⁺	1,2-Triazadienium
686	NH₂NN⁺	hydrazoic acid, protonated
687	CH₃CN	Acetonitrile	¹A₁	C_3v
688	CH₃CN^-	acetonitrile anion	²E	C_3v
689	CH₃CN^-	acetonitrile anion	²A^'	C_s
690	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
691	CHNCH₂	2H-Azirine
692	CHNHCH	1H-Azirine
693	H₂CCNH	Ethenimine
694	H₂CNCH	methyleneaminomethylene
695	HCCNH₂	Ethynamine
696	HCNCH₂⁺	2H-Azirine cation
697	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
698	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
699	NH₂CNH⁺	cyanamide, cn protonated
700	NH₃CN⁺	cyanamide, amine protonated
701	CH₂CHNH	vinylazine	²A^"	CS cis
702	CH₂CHNH	vinylazine	²A^"	CS trans
703	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
704	CH₃CHNH	ethanimine	¹A^'	CS NH down
705	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
706	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
707	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
708	CH₃CH₂NH₂	Ethylamine
709	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
710	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
711	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
712	Li₂O	dilithium oxide	¹Σ_g	D_∞h
713	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
714	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
715	Li₂S	dilithium sulfide	¹A₁	C_2v
716	Na₂O	disodium monoxide	¹Σ_g	Linear
717	Na₂O	disodium monoxide	¹A₁	C_2v
718	Na₂S	Sodium sulfide
719	Na₂S	Sodium sulfide
720	LiO₂	Lithium dioxide
721	NaO₂	Sodium superoxide
722	CCO	Dicarbon monoxide	³Σ	C_∞v
723	CCO	Dicarbon monoxide	¹Π	C_∞v
724	NCO	isocyanato radical	²Π	C_∞v
725	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
726	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
727	N₂O	Nitrous oxide	¹Σ	C_∞v
728	N₂O^-	Nitrous oxide anion	²A^'	C_s
729	NNS	Nitrogen sulfide	¹Σ	C_∞v
730	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
731	CO₂	Carbon dioxide	¹Σ_g	D_∞h
732	CO₂^-	Carbon dioxide anion	²A₁	C_2v
733	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
734	OCS	Carbonyl sulfide	¹Σ	C_∞v
735	CS₂	Carbon disulfide	¹Σ_g	D_∞h
736	CS₂^-	Carbon disulfide anion	²A₁	C_2v
737	TiO₂	Titanium dioxide	¹A₁	C_2v
738	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
739	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
740	OCSe	Carbonyl selenide	¹Σ	C_∞v
741	SCSe	Carbon sulfide selenide
742	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
743	CSe₂	Carbon diselenide	¹A₁	D_∞h
744	NO₂	Nitrogen dioxide	²A₁	C_2v
745	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
746	NSO	sulfinyl amidogen
747	SNO	Nitrogen oxide sulfide
748	AsO₂	Aresenic dioxide	²A₁	C_2v
749	O₃	Ozone	¹A₁	C_s
750	SO₂	Sulfur dioxide	¹A₁	C_2v
751	SSO	Disulfur monoxide	¹A^'	C_s
752	S₃	Sulfur trimer	¹A₁	C_2v
753	S₃	Sulfur trimer
754	S₃^-	Sulfur trimer anion	²B₁	C_2v
755	S₃⁺	Sulfur trimer cation	²B₂	C_2v
756	SeO₂	Selenium dioxide	¹A₁	C_2v
757	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
758	HCCO	ketenyl radical	²Π	C_∞v
759	HCCO	ketenyl radical	²A^"	C_s
760	HCNO	fulminic acid	¹Σ	C_∞v
761	HCNO	fulminic acid	¹A^'	C_s
762	HNCS	Isothiocyanic acid
763	HSCN	thiocyanic acid	¹A^'	C_s
764	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
765	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
766	HCOO	formate neutral radical	²A^'	C_s
767	HOCO	Hydrocarboxyl radical	¹A^'	cis
768	HOCO	Hydrocarboxyl radical	¹A^'	trans
769	O₃H⁺	protonated ozone	¹A^'	C_s
770	O₃H⁺	protonated ozone
771	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
772	C₂H₂O	Oxirene	¹A₁	C_2v
773	CH₂CO	Ketene	¹A₁	C_2v
774	CH₂CS	Thioketene
775	Be(OH)₂	Beryllium hydroxide
776	Be(OH)₂	Beryllium hydroxide
777	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
778	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
779	NH₂NO	Nitrosamide	¹A	C₁
780	H₂COO	Dioxymethyl radical	²A^'	C_s
781	H₂COO⁺	dioxymethyl cation	²A^'	C_s
782	HCOOH	Formic acid	¹A^'	C_s
783	HCOOH	Formic acid
784	H₂O₃	Hydrogen trioxide	¹A	C₂
785	HSSSH	trisulfane	¹A	C₂
786	HSSSH	trisulfane	¹A^'	C_s
787	NaOCH₃	Sodium methoxide	¹A₁	C_3v
788	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
789	BH₃CO	Borane carbonyl	¹A₁	C_3v
790	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
791	CH₂CHO	Vinyloxy radical	²A^"	C_s
792	CH₂COH⁺	ketene, protonated
793	CH₃CO	Acetyl radical	²A^'	C_s
794	CH₂NOH	formaldoxime	¹A^'	C_s
795	CH₃NO	nitrosomethane	¹A^'	C_s
796	CHONH₂	formamide	¹A^'	Planar
797	CHONH₂	formamide	¹A	Non-Planar
798	CNOH₃	1,2-oxaziridine	¹A	C₁
799	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
800	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
801	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
802	CHSNH₂	thioformamide
803	NHCHSH	Methanimidothioic acid
804	CH₂OOH	CH2OOH radical	²A	C₁
805	C₂H₄O	Ethylene oxide	¹A₁	C_2v
806	C₂H₄O⁺	ethylene oxide cation
807	CH₃CHO	Acetaldehyde	¹A^'	C_s
808	CH₃CHO⁺	acetaldehyde cation
809	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
810	C₂H₄S	Thiirane	¹A₁	C_2v
811	CH₂CHSH	Ethenethiol
812	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
813	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
814	NH₂CHOH⁺	Formamide, O-protonated
815	CH₂(OH)₂	methanediol	¹A	C₂
816	CH₃SSH	Hydrogen methyl disulfide
817	HSCH₂SH	Methanedithiol
818	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
819	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
820	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
821	CH₃CH₂O	Ethoxy radical	²A^'	C_s
822	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
823	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
824	CH₃OCH₂	methoxymethyl radical	²A	C₁
825	NH₂CH₂OH	aminomethanol
826	CH₃CH₂SH	ethanethiol	¹A^'	C_s
827	CH₃CH₂SH	ethanethiol	¹A	C₁
828	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
829	CH₃SCH₃⁺	dimethyl sulfide cation
830	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
831	CuF₂	Copper difluoride	²Π_g	D_∞h
832	CNF	iso cyanogen fluoride	¹Σ	C_∞v
833	BrCN	Cyanogen bromide	¹Σ	C_∞v
834	FBO	Boron monofluoride monoxide
835	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
836	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
837	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
838	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
839	BeBr₂	Beryllium bromide
840	CaBr₂	Calcium dibromide
841	FCO	Carbonyl fluoride	²A^'	C_s
842	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
843	ClCO	carbonyl monochloride	²A^'	C_s
844	BF₂	Boron difluoride radical	²A₁	C_2v
845	FNO	Nitrosyl fluoride	¹A^'	C_s
846	ClNO	Nitrosyl chloride	¹A^'	C_s
847	FNS	Thionitrosyl fluoride	¹A^'	C_s
848	FSN	Thiazyl fluoride	¹A^'	C_s
849	OPCl	Phosphorus oxychloride
850	BrNO	Nitrosyl bromide	¹A^'	C_s
851	CF₂	Difluoromethylene	¹A₁	D_∞h
852	CF₂	Difluoromethylene	³B₁	C_2v
853	CFCl	chlorofluoromethylene	¹A^'	C_s
854	SiF₂	Silicon difluoride	¹A₁	C_2v
855	SiF₂	Silicon difluoride	³B₁	C_2v
856	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
857	CCl₂^-	dichloromethylene anion	²B₁	C_2v
858	GeF₂	Germanium difluoride	¹A₁	C_2v
859	GeCl₂	Germanium dichloride	¹A₁	C_2v
860	CBr₂	dibromomethylene	¹A₁	C_2v
861	CBr₂	dibromomethylene	³B₁	C_2v
862	FOO⁺	Fluorine dioxide cation
863	OClO	Chlorine dioxide	²B₁	D_∞h
864	OClO^-	Chlorine dioxide anion	¹A^'	C_s
865	ClSO	Sulfur chloride oxide	²A^"	C_s
866	BrOO	Bromine dioxide
867	OBrO	Bromine dioxide radical	²B₁	C_2v
868	PF₂	Phosphorus difluoride
869	PF₂⁺	Phosphorus difluoride cation
870	FClO	chlorosyl fluoride	¹A^'	C_s
871	ClOF	Chlorine hypofluorite	¹A^'	C_s
872	SF₂	sulfur difluoride	¹A₁	C_2v
873	SF₂^-	sulfur difluoride anion	²A^'	C_s
874	SCl₂	Sulfur dichloride	¹A₁	C_2v
875	SeF₂	Selenium difluoride
876	BrOCl	Bromine hypochlorite	¹A^'	C_s
877	SeCl₂	Selenium Dichloride
878	SBr₂	Sulfur dibromide
879	SeBr₂	Selenium dibromide
880	BrOBr	Bromine oxide	¹A₁	C_2v
881	F₃^-	trifluoride anion	¹Σ_g	D_∞h
882	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
883	Br₃^-	tribromide anion
884	SFCl	Sulfur chloride fluoride
885	HCCF	Fluoroacetylene	¹Σ	C_∞v
886	HCCCl	Chloroacetylene	¹Σ	C_∞v
887	HCCBr	bromoacetylene	¹Σ	C_∞v
888	HFCO⁺	formyl fluoride cation	²A^'	C_s
889	COHCl	Formyl chloride	¹A^'	C_s
890	COHBr	Formyl bromide	¹A^'	C_s
891	CHCl₂	dichloromethyl radical	²B₁	C_2v
892	CHCl₂	dichloromethyl radical	²A^'	C_s
893	CHF₂	difluoromethyl radical	²A	C_s
894	CHF₂⁺	difluoromethyl cation
895	CHFCl	Chlorofluoromethyl radical
896	CHFCl⁺	Chlorofluoromethyl cation
897	CHCl₂⁺	dichloromethyl cation
898	CHBr₂	dibromomethyl radical
899	HOClO	Chlorous acid	¹A	C₁
900	NHF₂	difluoramine
901	NHCl₂	dichloroamine
902	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
903	SiH₂F₂	difluorosilane
904	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
905	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
906	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
907	CH₂Br₂	dibromomethane	¹A₁	C_2v
908	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
909	CH₃MgBr	Methyl Magnesium Bromide
910	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
911	CH₂FOH	fluoromethanol
912	CH₃OCl	methyl hypochlorite	¹A^'	C_s
913	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
914	CHClCH₃	1-chloroethyl radical	²A	C₁
915	C₂H₅Br	Ethyl bromide	¹A^'	C_s
916	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
917	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
918	C₄	Carbon tetramer	³Σ_g	D_∞h
919	C₄	Carbon tetramer
920	C₄H₂	Diacetylene	¹Σ_g	D_∞h
921	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
922	C₄H₄	cyclobutadiene	¹A_g	D_2h
923	C₄H₄	Tetrahedrane
924	C₄H₆	1-Methylcyclopropene	¹A	C₁
925	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
926	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
927	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
928	C₄H₈	methylcyclopropane	¹A^'	C_s
929	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
930	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
931	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
932	Li₃N	trilithium nitride	¹A^'	D_3h
933	Li₃N	trilithium nitride	¹A₁	C_3v
934	C₂N₂	Cyanogen	¹Σ_g	D_∞h
935	As₄	Arsenic tetramer	¹A₁	T_d
936	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
937	H₂CNCN	cyanamide, methylene
938	HNCCNH	Ethenediimine
939	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
940	CH₃N₃	methyl azide	¹A^'	C_s
941	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
942	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
943	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
944	C₂H₅CN	ethyl cyanide	¹A^'	C_s
945	CH₅N₃	Guanidine	¹A	C₁
946	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
947	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
948	H₂NCHCHNH₂	diaminoethylene
949	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
950	CH₆N₃⁺	guanidinium	¹A₁	D₃
951	CH₇N₃	triaminomethane
952	C₄H₈	cyclobutane	¹A₁	D_2d
953	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
954	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
955	N(SiH₃)₃	trisilylamine
956	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
957	(CH₃)₃NH⁺	protonated trimethyl amine
958	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
959	Na₂O₂	disodium dioxide
960	C₃O	Tricarbon monoxide	¹Σ	C_∞v
961	ONNO	NO dimer	¹A_g	trans C2H
962	ONNO	NO dimer	¹A₁	cis C2V
963	S₂N₂	Disulfur dinitride	¹A_G	D_2h
964	CS₃^--	Carbonotrithioate
965	NO₃^-	nitrate anion	¹A₁^'	D_3h
966	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
967	SO₃	Sulfur trioxide	¹A₁^'	D_3h
968	SO₃^--	Sulfate dianion
969	SeO₃	selenium trioxide	¹A₁^'	D_3h
970	S₄	Sulfur tetramer
971	S₄	Sulfur tetramer
972	S₄	Sulfur tetramer
973	HNO₃	Nitric acid	¹A^'	C_s
974	HSO₃	Hydroxysulfonyl radical	²A	C₁
975	NH₂NO₂	nitramide	¹A^'	C_s
976	C₃H₂O	Propadienal
977	C₃H₂O	Propadienal
978	C₂H₂O₂	Ethanedial	¹A_g	C_2h
979	H₂CO₃	Carbonic acid	¹A₁	C_2v
980	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
981	H₂SO₃	Sulfurous acid	¹A^'	C_s
982	CH₃NCO	methylisocyante
983	HOCH₂CN	cyanomethanol
984	CH₃NO₂	Methane, nitro-	¹A^'	C_s
985	NH₂COOH	Carbamic acid	¹A^'	C_s
986	NH₂COOH	Carbamic acid	¹A	C₁
987	H₃AlO₃	Aluminum hydroxide
988	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
989	CH₂CHCHO	Acrolein	¹A^'	C_s
990	CH₂CHCHO	Acrolein
991	NH₂CONH₂	Urea	¹A	C₂
992	NH₂CONH₂	Urea	¹A₁	C_2v
993	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
994	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
995	CH₃COCH₂	Acetonyl radical	²A^"	C_s
996	CH₂C(OH)NH₂	1-amino vinyl alchohol
997	CH₃C(OH)=NH	Ethaninidic acid
998	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
999	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1000	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1001	CH₃CSNH₂	Ethanethioamide
1002	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1003	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1004	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1005	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1006	C₃H₅OH	Cyclopropanol	¹A	C₁
1007	C₃H₆O	2-Propen-1-ol	¹A	C₁
1008	C₃H₆O	Acetone enol	¹A^'	C_s
1009	C₃H₆O	Oxetane	¹A₁	C_2v
1010	C₃H₆O	Oxetane	¹A^'	C_s
1011	CH₃CH₂CHO	Propanal	¹A^'	C_s
1012	CH₃COCH₃^-	acetone anion	²A^'	C_s
1013	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1014	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1015	C₃H₇OH	1-Propanol
1016	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1017	Li₂F₂	Lithium fluoride dimer
1018	FNO₂	Nitryl fluoride	¹A₁	C_2v
1019	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1020	ClONO	chlorine nitrite	¹A^'	CS cis
1021	BrONO	Bromine nitrite	¹A^'	CS trans
1022	CF₂O	Carbonic difluoride	¹A₁	C_2v
1023	CF₂O⁺	Carbonic difluoride cation
1024	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1025	Cl₂CS	Thiophosgene	¹A₁	C_2v
1026	COBr₂	Carbonic dibromide	¹A₁	C_2v
1027	BF₃	Borane, trifluoro-	¹A^'	D_3h
1028	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1029	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1030	BF₃⁺	boron trifluoride cation
1031	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1032	BClF₂	Chlorodifluoroborane
1033	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1034	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1035	BCl₃⁺	Boron Trichloride cation
1036	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1037	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1038	BBr₃	Boron tribromide	¹A₁^'	D_3h
1039	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1040	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1041	CF₂Cl	difluorochloromethyl radical
1042	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1043	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1044	CFCl₂	dichlorofluoromethyl radical
1045	CBr₃	tribromomethyl radical
1046	FOOF	Perfluoroperoxide	¹A	C₂
1047	ClO₂F	Chloryl fluoride	¹A^'	C_s
1048	F₂SO	Thionyl Fluoride	¹A^'	C_s
1049	ClOOCl	Dichlorine dioxide	¹A	C₂
1050	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1051	SSCl₂	Thiothionyl chloride
1052	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1053	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1054	NCl₃	nitrogen trichloride	¹A₁	C_3v
1055	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1056	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1057	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1058	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1059	SF₃	Sulfur trifluoride	²A^'	C_s
1060	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1061	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1062	HClO₃	Chloric Acid	¹A^'	C_s
1063	HClO₃	Chloric Acid	¹A	C₁
1064	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1065	SiHF₃	trifluorosilane
1066	CDCl₃	trichloromethane-d	¹A₁	C_3v
1067	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1068	CHFClBr	fluorochlorobromomethane	¹A	C₁
1069	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1070	CHBr₂F	dibromofluoromethane
1071	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1072	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1073	AsF₃H⁺	Arsenic trifluoride, protonated
1074	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1075	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1076	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1077	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1078	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1079	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1080	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1081	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1082	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1083	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1084	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1085	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1086	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1087	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1088	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1089	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1090	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1091	CH₂CHCH₂F	Allyl Fluoride
1092	CH₂CHCH₂F	Allyl Fluoride
1093	CH₃CHCHF	trans-1-Fluoro-1-propene
1094	CH₂FCH₂OH	2-fluoroethanol
1095	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1096	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1097	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1098	CH₂FCH₂CH₃	1-Fluoropropane
1099	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1100	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1101	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1102	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1103	B₅H₉	pentaborane9
1104	C₅H₄	pentatetraene
1105	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1106	C₅H₆	Propellane	¹A₁	D_3h
1107	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1108	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1109	C₅H₈	Bicyclo[1.1.1]pentane
1110	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1111	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1112	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1113	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1114	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1115	C₄H₄N	pyrrolide radical	²A₂	C_2v
1116	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1117	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1118	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1119	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1120	C₄H₅N	Pyrrole	¹A₁	C_2v
1121	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1122	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1123	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1124	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1125	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1126	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1127	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1128	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1129	B₂O₃	diboron trioxide
1130	B₂O₃	diboron trioxide
1131	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1132	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1133	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1134	HOONO₂	peroxy nitric acid	¹A	C₁
1135	HSO₄^-	bisulfate anion	¹A^'	C_s
1136	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1137	CHOOCHO	diformyl ether
1138	H₂SeO₄	Selenic acid	¹A	C₂
1139	C₃H₃NO	Isoxazole	¹A^'	C_s
1140	C₃H₃NO	Oxazole	¹A^'	C_s
1141	C₃H₃NS	Thiazole
1142	H₃PO₄	Phosphoric Acid	¹A	C₃
1143	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1144	C₄H₄Se	selenophene
1145	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1146	HOCHCCHOH	allenediol	¹A	C₂
1147	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1148	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1149	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1150	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1151	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1152	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1153	CH₂CHSCHCH₂	Divinyl sulfide
1154	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1155	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1156	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1157	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1158	C₄H₁₀O	1-Butanol	¹A^'	C_s
1159	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1160	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1161	C₄H₉SH	1-Butanethiol
1162	ClONO₂	Chlorine nitrate	¹A^'	C_s
1163	BrONO₂	Bromine nitrate	¹A^'	C_s
1164	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1165	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1166	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1167	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1168	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1169	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1170	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1171	CBrCl₂F	bromodichlorofluoromethane
1172	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1173	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1174	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1175	CBr₂ClF	dibromochlorofluoromethane
1176	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1177	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1178	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1179	CBr₄	Carbon tetrabromide	¹A₁	T_d
1180	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1181	GeBr₄	Germanium tetrabromide
1182	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1183	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1184	SeF₄	Selenium tetrafluoride
1185	SCl₄	Sulfur tetrachloride
1186	HClO₄	perchloric acid	¹A	C_s
1187	CF₃OH	trifluoromethanol	¹A^'	C_s
1188	CH₂ClCCCl	1,3-dichloropropyne
1189	CHCl₂CCH	3,3-dichloropropyne
1190	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1191	CHCl₂CHO	dichloroacetaldehyde
1192	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1193	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1194	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1195	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1196	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1197	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1198	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1199	CH₂FCH₂CH₂F	1,3-difluoropropane
1200	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1201	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1202	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1203	C₂H₂N₂O	Furazan
1204	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1205	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1206	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1207	C₆H₅^-	phenyl anion	¹A₁	C_2v
1208	C₆H₆	Prismane
1209	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1210	C₆H₆	Benzvalene	¹A₁	C_2v
1211	C₆H₆	Dewar Benzene
1212	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1213	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1214	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1215	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1216	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1217	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1218	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1219	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1220	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1221	C₆H₁₂	hex-1-ene	¹A^'	C_s
1222	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1223	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1224	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1225	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1226	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1227	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1228	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1229	C₃H₂O₃	vinylene carbonate
1230	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1231	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1232	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1233	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1234	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1235	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1236	C₅H₆O	2H-Pyran
1237	C₅H₆O	2-methylfuran	¹A^'	C_s
1238	C₅H₆O	3-Methylfuran	¹A^'	C_s
1239	C₅H₆O	Pentadienal
1240	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1241	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1242	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1243	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1244	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1245	C₃H₇ONO	Propyl nitrite	¹A	C₁
1246	C₅H₈O	Cyclopentanone	¹A	C₂
1247	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1248	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1249	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1250	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1251	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1252	C₄F₂	difluorobutadiyne
1253	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1254	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1255	C₂ClF₃	Ethene, chlorotrifluoro-
1256	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1257	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1258	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1259	C₂Br₄	tetrabromoethene
1260	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1261	SiF₅^-	silicon pentafluoride anion
1262	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1263	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1264	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1265	SF₅	Sulfur pentafluoride	²A₁	C_4v
1266	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1267	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1268	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1269	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1270	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1271	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1272	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1273	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1274	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1275	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1276	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1277	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1278	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1279	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1280	C₄H₈O₂	Butanoic acid	¹A	C₁
1281	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1282	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1283	C₇H₁₄	cycloheptane	¹A	C₂
1284	CH(CN)₃	tricyanomethane
1285	HN=C=C(CN)₂	Dicyanoketenimine
1286	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1287	C₅H₈O₂	Acetylacetone	¹A	C₂
1288	C₇H₁₀	Norbornene
1289	C₆H₁₂O	Oxepane
1290	F₂CCCF₂	tetrafluoroallene
1291	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1292	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1293	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1294	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1295	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1296	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1297	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1298	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1299	C₈H₆	Calicene	¹A₁	C_2v
1300	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1301	C₈H₆	Pentalene	¹A_g	C_2h
1302	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1303	S₄N₄	Tetrasulfur tetranitride
1304	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1305	C₅H₉NO₂	Proline	¹A	C₁
1306	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1307	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1308	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1309	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1310	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1311	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1312	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1313	C₆H₄Cl₂	1,4-dichlorobenzene
1314	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1315	C₉H₈	Indene	¹A^'	C_s
1316	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1317	C₉H₂₀	Nonane	¹A₁	C_2v
1318	C(CN)₄	tetracyanomethane	¹A₁	T_d
1319	CH₃COC₆H₅	acetophenone	¹A	C₁
1320	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1321	C₃F₆	hexafluoropropene
1322	C₈H₁₈O	1-Octanol
1323	C₁₀H₈	Azulene	¹A₁	C_2v
1324	C₁₀H₈	naphthalene	¹A_g	D_2h
1325	C₁₀H₁₀	bullvalene
1326	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1327	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1328	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1329	C₁₂H₈	biphenylene	¹A_g	D_2h
1330	S₂F₁₀	disulphur decafluoride
1331	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1332	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1333	C₁₉H₁₆	Triphenylmethane	¹A	C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	LiH^-	lithium hydride anion	lih-
13	NaH^-	sodium hydride anion	nah-
14	KH	Potassium hydride	kh
15	KH⁺	Potassium hydrogen cation	kh+
16	CuH	Copper monohydride	cuh
17	Be^-	Beryllium atom anion	be-
18	Ca^-	Calcium atom anion	ca-
19	Ca⁺	Calcium atom cation	ca+
20	Zn	Zinc atom	zn
21	Zn^-	Zinc atom anion	zn-
22	Zn⁺	Zinc atom cation	zn+
23	BeH^-	berylium monohydride anion	beh-
24	BeH⁺	beryllium monohydride cation	beh+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	B^-	Boron atom anion	b-
31	BH^-	boron monohydride anion	bh-
32	BH⁺	boron monohydride cation	bh+
33	AlH^-	aluminum monohydride anion	alh-
34	AlH⁺	aluminum monohydride cation	alh+
35	AlH₂^-	aluminum dihydride anion	alh2-
36	AlH₂⁺	aluminum dihydride cation	alh2+
37	BH₃^-	boron trihydride anion	bh3-
38	AlH₄^-	Aluminum tetrahydride anion	alh4-
39	C^-	Carbon atom anion	c-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	CH^-	methylidyne anion	ch-
46	CH⁺	Methylidyne cation	ch+
47	SiH₂^-	silicon dihydride anion	sih2-
48	SiH₂⁺	silicon dihydride cation	sih2+
49	SiH₃^-	Silyl anion	sih3-
50	CH₄⁺	Methane cation	ch4+
51	SiH₄⁺	Silane cation	sih4+
52	SnH₄	Stannane	snh4
53	Sb	Antimony atom	sb
54	NH^-	Imidogen anion	nh-
55	NH⁺	imidogen cation	nh+
56	PH^-	phosphorus monohydride anion	ph-
57	PH⁺	phosphorus monohydride cation	ph+
58	SbH	Antimony monohydride	sbh
59	NH₂^-	amino anion	nh2-
60	PH₂^-	Phosphino anion	ph2-
61	PH₂⁺	Phosphino cation	ph2+
62	SbH₃	Stibine	sbh3
63	Cr	Chromium atom	cr
64	Te	Tellurium atom	te
65	Te⁺	Tellurium atom cation	te+
66	TeH	Telluryl radical	teh
67	H₂Te	Hydrogen Telluride	h2te
68	Mn	Manganese atom	mn
69	I	Iodine atom	iodine
70	I^-	Iodine atom anion	iodine-
71	I⁺	Iodine atom cation	iodine+
72	HI	Hydrogen iodide	hi
73	HI⁺	Hydrogen iodide cation	hi+
74	H₂F⁺	dihydrogen fluoride cation	h2f+
75	H₂I⁺	Iodonium	h2i+
76	Fe	Iron atom	fe
77	Xe	Xenon atom	xe
78	NeH⁺	neon hydrogen cation	neh+
79	XeH⁺	Xenon, protonated	xeh+
80	Co	Cobalt atom	cobalt
81	Ni	Nickel atom	ni
82	Li₂^-	lithium diatomic anion	li2-
83	Li₂⁺	lithium diatomic cation	li2+
84	NaLi^-	lithium sodium anion	lina-
85	NaLi⁺	lithium sodium cation	lina+
86	LiK	Lithium Potassium	lik
87	NaK	Sodium Potassium	nak
88	NaK⁺	Sodium Potassium diatomic cation	nak+
89	K₂	Potassium diatomic	k2
90	Cu₂	Copper diatomic	cu2
91	Be₂^-	Beryllium diatomic anion	be2-
92	Be₂⁺	Beryllium diatomic cation	be2+
93	Mg₂^-	magnesium diatomic anion	mg2-
94	Mg₂⁺	magnesium diatomic cation	mg2+
95	B₂^-	Boron diatomic anion	b2-
96	Al₂	Aluminum diatomic	al2
97	Al₂^-	aluminum diatomic anion	al2-
98	Al₂⁺	aluminum diatomic cation	al2+
99	BC^-	boron monocarbide anion	bc-
100	BC⁺	boron monocarbide cation	bc+
101	C₂^-	carbon diatomic anion	c2-
102	SiC^-	silicon monocarbide anion	sic-
103	SiC⁺	silicon monocarbide cation	sic+
104	Si₂^-	silcon diatomic anion	si2-
105	Si₂⁺	silcon diatomic cation	si2+
106	C₂H⁺	Ethynyl cation	c2h+
107	ZnCH₂	Zinc methylene	znch2
108	CCH₂	vinylidene	vinylidene
109	CuCH₃	monomethyl copper	cuch3
110	ZnCH₃	Zinc monomethyl	znch3
111	CH₃CH	methylmethylene	ch3ch
112	CH₂SiH₂	silaethylene	ch2sih2
113	C₂H₅⁺	Ethyl cation	c2h5+
114	CH₃SiH₃	methyl silane	ch3sih3
115	BeN^-	Beryllium mononitride anion	ben-
116	BN^-	boron nitride anion	bn-
117	AlN^-	aluminum mononitride anion	aln-
118	AlN⁺	aluminum mononitride cation	aln+
119	BN⁺	boron nitride cation	bn+
120	CN⁺	Cyano cation	cn+
121	CP	Carbon monophosphide	cp
122	CP^-	carbon monophosphide anion	cp-
123	CP⁺	carbon monophosphide cation	cp+
124	SiN	Silicon nitride	sin
125	SiN^-	silicon mononitride anion	sin-
126	SiN⁺	silicon mononitride cation	sin+
127	SiP^-	Silicon monophosphide anion	sip-
128	SiP⁺	Silicon monophosphide cation	sip+
129	TiN	Titanium mononitride	tin
130	PN^-	phosphorus nitride anion	pn-
131	PN⁺	phosphorus nitride cation	pn+
132	P₂^-	phosphorus diatomic anion	p2-
133	P₂⁺	phosphorus diatomic cation	p2+
134	SbN	Antimony nitride	sbn
135	HNB	hydrogen nitrogen boron	hnb
136	HNC	hydrogen isocyanide	hnc
137	HCN^-	Hydrogen cyanide anion	hcn-
138	HCP	Phosphaethyne	hcp
139	NNH	Dinitrogen monohydride	nnh
140	HPO	Hydrogen phosphorus oxide	hpo
141	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
142	H₂CN⁺	hydrocyanonium cation	h2cn+
143	P₂H₄	Diphosphine	p2h4
144	CH₃PH₂	Methyl phosphine	ch3ph2
145	CH₃NH₃⁺	protonated methylamine	ch3nh3+
146	LiO^-	lithium oxide anion	lio-
147	LiO⁺	lithium oxide cation	lio+
148	NaO^-	sodium oxide anion	nao-
149	NaO⁺	sodium oxide cation	nao+
150	KO	Potassium monoxide	ko
151	KO⁺	Potassium monoxide cation	ko+
152	CuO	Copper Monoxide	cuo
153	BeO^-	Beryllium monoxide anion	beo-
154	BeS	beryllium sulfide	bes
155	MgO	magnesium oxide	mgo
156	MgO^-	magnesium oxide anion	mgo-
157	MgO⁺	magnesium oxide cation	mgo+
158	MgS	magnesium sulfide	mgs
159	MgS^-	magnesium sulfide anion	mgs-
160	MgS⁺	magnesium sulfide cation	mgs+
161	ZnO	zinc monoxide	zno
162	BeS^-	Beryllium monosulfide anion	bes-
163	BeS⁺	Beryllium monosulfide cation	bes+
164	BO^-	boron monoxide anion	bo-
165	AlO	Aluminum monoxide	alo
166	AlO^-	Aluminum monoxide anion	alo-
167	AlO⁺	aluminum monoxide cation	alo+
168	BS	boron sulfide	bs
169	BS^-	boron monosulfide anion	bs-
170	BS⁺	boron monosulfide cation	bs+
171	AlS	Aluminum sulfide	als
172	AlS^-	aluminum monosulfide anion	als-
173	AlS⁺	aluminum monosulfide cation	als+
174	BO⁺	boron monoxide cation	bo+
175	CS^-	carbon monosulfide anion	cs-
176	CS⁺	carbon monosulfide cation	cs+
177	SiO^-	silicon monoxide anion	sio-
178	SiO⁺	silicon monoxide cation	sio+
179	SiS^-	silicon monosulfide anion	sis-
180	SiS⁺	silicon monosulfide cation	sis+
181	CSe^-	Carbon monoselenide anion	cse-
182	CSe⁺	Carbon monoselenide cation	cse+
183	NS⁺	nitrogen sulfide cation	ns+
184	PO^-	phosphorus monoxide anion	po-
185	PO⁺	phosphorus monoxide cation	po+
186	PS^-	phosphorus monosulfide anion	ps-
187	PS⁺	phosphorus monosulfide cation	ps+
188	SO^-	sulfur monoxide anion	so-
189	S₂^-	sulfur diatomic anion	s2-
190	S₂⁺	sulfur diatomic cation	s2+
191	SeO^-	selenium monoxide anion	seo-
192	SeO⁺	selenium monoxide cation	seo+
193	SeS^-	selenium monosulfide anion	ses-
194	SeS⁺	selenium monosulfide cation	ses+
195	TeO	Tellurium monoxide	teo
196	Se₂^-	selenium diatomic anion	se2-
197	Se₂⁺	selenium diatomic cation	se2+
198	Te₂	Tellurium diatomic	te2
199	NaOH	sodium hydroxide	naoh
200	KOH	Potassium hydroxide	koh
201	MgOH	magnesium hydroxide	mgoh
202	CaOH	Calcium monohydroxide	caoh
203	HCS^-	Thioformyl anion	hcs-
204	HCS⁺	Thioformyl cation	hcs+
205	HNO^-	Nitrosyl hydride anion	hno-
206	HO₂^-	Hydroperoxy anion	ho2-
207	CH₃O	Methoxy radical	ch3o
208	CH₃S	thiomethoxy	ch3s
209	CH₃SeH	Methane selenol	ch3seh
210	H₂ONH₃	Water Ammonia Dimer	h2onh3
211	LiCl^-	lithium chloride anion	licl-
212	LiCl⁺	lithium chloride cation	licl+
213	NaF^-	sodium fluoride anion	naf-
214	KF	Potassium Fluoride	kf
215	NaCl^-	sodium chloride anion	nacl-
216	NaCl⁺	sodium chloride cation	nacl+
217	KCl	Potassium Chloride	kcl
218	CuF	Copper monofluoride	cuf
219	LiBr^-	lithium bromide anion	libr-
220	LiBr⁺	lithium bromide cation	libr+
221	CuCl	Copper monochloride	cucl
222	NaBr	Sodium Bromide	nabr
223	NaBr^-	sodium bromide anion	nabr-
224	NaBr⁺	sodium bromide cation	nabr+
225	KBr	Potassium Bromide	kbr
226	LiI	Lithium Iodide	lii
227	NaI	Sodium Iodide	nai
228	KI	Potassium Iodide	ki
229	LiF^-	lithium fluoride anion	lif-
230	BeF	Beryllium monofluoride	bef
231	BeF⁺	Beryllium monofluoride cation	bef+
232	BeCl	beryllium monochloride	becl
233	MgF	Magnesium monofluoride	mgf
234	MgF^-	magnesium fluoride anion	mgf-
235	CaF	Calcium monofluoride	caf
236	MgCl	magnesium monochloride	mgcl
237	MgCl^-	magnesium monochloride anion	mgcl-
238	MgCl⁺	magnesium monochloride cation	mgcl+
239	CaCl	calcium monochloride	cacl
240	ZnF^-	Zinc monofluoride anion	znf-
241	ZnF⁺	Zinc monofluoride cation	znf+
242	ZnCl	Zinc monochloride	zncl
243	BeCl^-	beryllium monochloride anion	becl-
244	BeCl⁺	beryllium monochloride cation	becl+
245	BF^-	Boron monofluoride anion	bf-
246	BF⁺	Boron monofluoride cation	bf+
247	AlF^-	Aluminum monofluoride anion	alf-
248	AlF⁺	Aluminum monofluoride cation	alf+
249	BCl	boron monochloride	bcl
250	BCl^-	boron monochloride anion	bcl-
251	BCl⁺	boron monochloride cation	bcl+
252	AlCl^-	aluminum monochloride anion	alcl-
253	AlCl⁺	aluminum monochloride cation	alcl+
254	AlI	Aluminum monoiodide	ali
255	CF^-	carbon monofluoride anion	cf-
256	CF⁺	carbon monofluoride cation	cf+
257	CCl	carbon monochloride	ccl
258	CCl^-	carbon monochloride anion	ccl-
259	CCl⁺	carbon monochloride cation	ccl+
260	SiCl^-	silicon monochloride anion	sicl-
261	SiCl⁺	silicon monochloride cation	sicl+
262	NF	nitrogen fluoride	nf
263	NF^-	nitrogen monofluorine anion	nf-
264	NF⁺	nitrogen monofluoirde cation	nf+
265	NCl^-	nitrogen monochloride anion	ncl-
266	NCl⁺	nitrogen monochloride cation	ncl+
267	PF	phosphorus monofluoride	pf
268	PF^-	phosphorus monofluoride anion	pf-
269	PF⁺	phosphorus monofluoride cation	pf+
270	PCl	phosphorus chloride	pcl
271	PCl^-	phosphorus monochloride anion	pcl-
272	PCl⁺	phosphorus monochloride cation	pcl+
273	SbF	Antimony monofluoride	sbf
274	SbCl	Antimony monochloride	sbcl
275	FO^-	flourine oxide anion	fo-
276	FO⁺	fluorine monoxide cation	fo+
277	ClO^-	chlorine monoxide anion	clo-
278	SF^-	sulfur monofluoride anion	sf-
279	SCl^-	sulfur monochloride anion	scl-
280	IO	Iodine monoxide	io
281	ClF^-	clorine monofluoride anion	clf-
282	BrF^-	bromine fluoride anion	brf-
283	BrF⁺	bromine fluoride cation	brf+
284	BrCl^-	bromine chloride anion	brcl-
285	BrCl⁺	bromine chloride cation	brcl+
286	IF	Iodine monofluoride	if
287	ICl	Iodine monochloride	icl
288	IBr	Iodine monobromide	ibr
289	I₂	Iodine diatomic	i2
290	I₂⁺	Iodine diatomic cation	i2+
291	DOCl	Hypochlorous acid-d	docl
292	HOI	Hypoiodous acid	hoi
293	FHF	Hydrogen difluoride	fhf
294	NH₂F	monofluoroamine	nh2f
295	H₂F₂	Hydrogen fluoride dimer	h2f2
296	CH₃I	methyl iodide	ch3i
297	SiH₃I	Silyl Iodide	sih3i
298	C₃⁺	carbon trimer cation	c3+
299	C₃H₃	Propargyl radical	propargyl
300	C₃H₃^-	Propargyl anion	c3h3-
301	C₃H₃⁺	cyclopropenyl cation	cpr+
302	C₃H₃⁺	Propargyl cation	c3h3+
303	Zn(CH₃)₂	dimethyl zinc	dmz
304	SiH₂(CH₃)₂	dimethylsilane	dms
305	KCN	Potassium cyanide	kcn
306	CuCN	Copper cyanide	cucn
307	N₃^-	azide anion	n3-
308	HCNN	diazomethyl radical	hcnn
309	CH₂N₂	diazirine	ch2n2
310	CH₂NN	diazomethane	ch2nn
311	CH₃NC	methyl isocyanide	ch3nc
312	NHCHNH₂	aminomethanimine	cn2h4
313	C₂H₅N	Aziridine	c2h5n
314	CH₂CHNH₂	aminoethene	aminoethene
315	CH₂NCH₃	N-methylmethanimine	nmm
316	NH₂BHNH₂	diaminoborane	nh2bhnh2
317	CH₃NHCH₃	Dimethylamine	ch3nhch3
318	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
319	CNO^-	fulminate	cno-
320	NCO^-	cyanate	nco-
321	SCN	thiocyanato radical	scn
322	SCN^-	thiocyanide anion	scn-
323	BO₂	Boron dioxide	bo2
324	N₂O⁺	Nitrous oxide cation	n2o+
325	OCS⁺	Carbonyl sulfide cation	cos+
326	SiO₂	silicon dioxide	sio2
327	CS₂⁺	Carbon disulfide cation	cs2+
328	SCTe	Carbon sulfide Telluride	scte
329	NO₂^-	Nitrogen dioxide anion	no2-
330	PO₂	Phosphorus dioxide	po2
331	PO₂^-	Phosphorus dioxide anion	po2-
332	PO₂⁺	Phosphorus dioxide cation	po2+
333	O₃^-	Ozone anion	o3-
334	O₃⁺	Ozone cation	o3+
335	SO₂^-	Sulfur dioxide anion	so2-
336	SO₂⁺	Sulfur dioxide cation	so2+
337	TeO₂	Tellurium Dioxide	teo2
338	CS₂H⁺	Carbon disulfide, protonated	cs2h+
339	HNCO	Isocyanic acid	hnco
340	HOCN	cyanic acid	hocn
341	HCO₂^-	formate anion	hco2-
342	HNNO	nitrosoazane	hnno
343	HOCO⁺	Hydrocarboxyl cation	hoco+
344	HNO₂	Nitrous acid	hno2
345	HNO₂⁺	nitrous acid cation	hno2+
346	CH₂CO⁺	Ketene cation	ch2co+
347	HCCOH	ethynol	hccoh
348	CH₂O₂	Dioxirane	diox
349	CH₃CO^-	Acetyl anion	ch3co-
350	CH₃CO⁺	acetyl cation	ch3co+
351	CH₃OO	methylperoxy radical	ch3oo
352	CH₃OO^-	methylperoxy anion	ch3oo-
353	CH₃OO⁺	methylperoxy cation	ch3oo+
354	CH₂CHOH	ethenol	ch2choh
355	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
356	CH₃OOH	Methyl peroxide	ch3ooh
357	H₂OH₂CO	water formaldehyde dimer	h2oh2co
358	CH₃CH₂OH	Ethanol	etoh
359	CH₃OCH₃	Dimethyl ether	meome
360	CH₃OHH₂O	methanol water dimer	ch3ohh2o
361	H₂OCH₃OH	water methanol dimer	h2och3oh
362	ZnF₂	Zinc difluoride	znf2
363	FCN	Cyanogen fluoride	fcn
364	ClCN	chlorocyanogen	clcn
365	ICN	Cyanogen iodide	icn
366	MgCl₂	Magnesium dichloride	mgcl2
367	ZnCl₂	Zinc dichloride	zncl2
368	CaF₂	Calcium difluoride	caf2
369	INO	Nitrosyl iodide	ino
370	CF₂^-	Difluoromethylene anion	cf2-
371	CF₂⁺	Difluoromethylene cation	cf2+
372	CCl₂	dichloromethylene	ccl2
373	CCl₂⁺	dichloromethylene cation	ccl2+
374	SiCl₂	Dichlorosilylene	sicl2
375	FOO	Dioxygen monofluoride radical	foo
376	ClOO	chloroperoxy radical	cloo
377	ClOO⁺	chloroperoxy cation	cloo+
378	OClO⁺	Chlorine dioxide cation	oclo+
379	ClS₂	Sulfur chloride	cls2
380	NF₂	Difluoroamino radical	nf2
381	NF₂⁺	Difluoroamino cation	nf2+
382	F₂O	Difluorine monoxide	f2o
383	SF₂⁺	sulfur difluoride cation	sf2+
384	Cl₂O	Dichlorine monoxide	cl2o
385	I₃^-	triiodide	i3-
386	HCCF⁺	fluoroacetylene cation	hccf+
387	HFCO	formyl fluoride	hfco
388	BHF₂	Difluoroborane	bhf2
389	BHCl₂	Borane, dichloro-	bhcl2
390	CH₂FCl	fluorochloromethane	ch2fcl
391	CH₂FI	fluoroiodomethane	ch2fi
392	CH₂ClI	chloroiodomethane	ch2cli
393	CH₂BrI	bromoiodomethane	ch2bri
394	CH₂I₂	Diiodomethane	ch2i2
395	CH₂CHF⁺	fluoroethene cation	ch2chf+
396	C₂H₃Cl	Ethene, chloro-	ch2chcl
397	C₂H₃Br	vinyl bromide	c2h3br
398	C₂H₃I	Vinyl iodide	c2h3i
399	C₂H₅F	fluoroethane	c2h5f
400	CH₃CH₂Cl	Ethyl chloride	c2h5cl
401	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
402	C₂H₅I	Ethyl iodide	c2h5i
403	XeF₂	Xenon difluoride	xef2
404	C₄⁺	Carbon tetramer cation	c4+
405	C₂H₃CCH	1-Buten-3-yne	c2h3cch
406	H₂CCCCH₂	Butatriene	h2cccch2
407	C₄H₆	Cyclobutene	c822355
408	C₄H₆	Methylenecyclopropane	c6142730
409	CH₂CCHCH₃	1,2-Butadiene	butad12
410	CH₃CCCH₃	2-Butyne	c503173
411	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
412	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
413	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
414	B(CH₃)₃	trimethylborane	bme3
415	Al(CH₃)₃	trimethyl aluminum	tma
416	C(CH₃)₃	Tert-butyl radical	tbutyl
417	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
418	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
419	CH₃CH(CH₃)CH₃	Isobutane	isobutane
420	SiH(CH₃)₃	trimethylsilane	trimsi
421	C₂N₂⁺	Cyanogen cation	c2n2+
422	P₄	Phosphorus tetramer	p4
423	HCCCN	Cyanoacetylene	hcccn
424	C₃H₃N	acrylonitrile	ch2chcn
425	C₃H₇N	Cyclopropylamine	cpram
426	C₃H₇N	Azetidine	azet
427	C₂H₈N₂	Ethylenediamine	ethdiam
428	CH₃NHNHCH₃	dimethyl hydrazine	dmh
429	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
430	N(CH₃)₃	Trimethylamine	trimeam
431	Li₂O₂	dilithium dioxide	li2o2
432	K₂O₂	dipotassium dioxide	k2o2
433	B₂O₂	Diboron dioxide	b2o2
434	CO₃	Carbon trioxide	co3
435	CO₃^--	carbonate	co3--
436	NO₃	Nitrogen trioxide	no3
437	SO₃^-	Sulfur trioxide anion	so3-
438	SO₃⁺	Sulfur trioxide cation	so3+
439	TeO₃	Tellurium trioxide	teo3
440	HCO₃^-	bicarbonate anion	hco3-
441	C₂H₂CO	cyclopropenone	c2h2co
442	HCCCHO	2-propynal	hcccho
443	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
444	H₂CS₃	thiocarbonic acid	h2cs3
445	C₂H₃NO	Nitrosoethylene	c2h3no
446	CH₃COO^-	acetate anion	ch3coo-
447	CH₃ONO	Methyl nitrite	ch3ono
448	H₃BO₃	Boric acid	h3bo3
449	C₃H₄O	2-Propyn-1-ol	c107197
450	C₃H₄O	allenol	c9000071
451	C₃H₄O	Cyclopropanone	cpone
452	C₃H₄O	Methylketene	c6004440
453	NH₂CONH₂⁺	Urea cation	urea+
454	NH₂CSNH₂	Thiourea	thiourea
455	C₂H₄O₂	1,3-dioxetane	c2h4o2
456	CH₃COOH	Acetic acid	ch3cooh
457	CH₃OCHO	methyl formate	ch3ocho
458	CHOCH₂OH	hydroxy acetaldehyde	haa
459	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
460	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
461	HCOOHH₂O	Formic acid water dimer	hcoohh2o
462	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
463	CH₃CONH₂	Acetamide	acetamide
464	C₃H₆O	Propylene oxide	prox
465	CH₃COCH₃	Acetone	acetone
466	C₃H₆S	Thietane	thietane
467	C₃H₆S	Thiirane, methyl-	methiirane
468	C₂H₆O₂	1,2-Ethanediol	ethdiol
469	CH₃OOCH₃	dimethylperoxide	dmp
470	CH₃SOCH₃	Dimethyl sulfoxide	dmso
471	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
472	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
473	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
474	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
475	C₃H₇SH	1-Propanethiol	prsh
476	CH₃CHSHCH₃	2-Propanethiol	isoprsh
477	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
478	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
479	Na₂F₂	Sodium Fluoride Dimer	na2f2
480	Na₂Cl₂	Disodium dichloride	na2cl2
481	C₂F₂	difluoroacetylene	c2f2
482	C₂Cl₂	dichloroacetylene	c2cl2
483	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
484	ClNO₂	Nitryl chloride	clno2
485	N₂F₂	(Z)-Difluorodiazene	n2f2_z
486	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
487	CCl₂O	Phosgene	cl2co
488	AlF₂Cl	Aluminum chloride difluoride	alclf2
489	AlFCl₂	Aluminum dichloride fluoride	alcl2f
490	AlCl₃	Aluminum trichloride	alcl3
491	AlBr₃	Aluminum Bromide	albr3
492	ClO₃	Chlorine trioxide	clo3
493	ClO₃^-	chlorate anion	clo3-
494	BrO₃^-	Bromate anion	bro3-
495	CF₃	Trifluoromethyl radical	cf3
496	CCl₃	Trichloromethyl radical	ccl3
497	CCl₃^-	Trichloromethyl anion	ccl3-
498	CCl₃⁺	Trichloromethyl cation	ccl3+
499	SiCl₃	trichlorosilyl radical	sicl3
500	SiCl₃⁺	trichlorosilyl cation	sicl3+
501	FSSF	Difluorodisulfane	fssf
502	SOCl₂	thionyl chloride	socl2
503	SeOCl₂	selenium oxychloride	seocl2
504	NF₃⁺	Nitrogen trifluoride cation	nf3+
505	PF₃	Phosphorus trifluoride	pf3
506	PCl₃	Phosphorus trichloride	pcl3
507	SbF₃	Antimony Trifluoride	sbf3
508	SbCl₃	Antimony Trichloride	sbcl3
509	AsBr₃	Arsenic tribromide	asbr3
510	NI₃	Nitrogen triiodide	ni3
511	PI₃	Phosphorus triiodide	pi3
512	ClSSCl	Disulfur dichloride	s2cl2
513	BrF₃	Bromine trifluoride	brf3
514	IF₃	iodone trifluoride	if3
515	CHF₂Cl	difluorochloromethane	chf2cl
516	CHFCl₂	fluorodichloromethane	chfcl2
517	CHCl₃	Chloroform	chcl3
518	SiHCl₃	Trichlorosilane	sihcl3
519	CHF₂I	difluoroiodomethane	chf2i
520	CHFClI	fluorochloroiodomethane	chfcli
521	CHCl₂I	dichloroiodomethane	chcl2i
522	CHBr₃	bromoform	chbr3
523	CHI₃	Iodoform	chi3
524	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
525	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
526	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
527	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
528	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
529	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
530	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
531	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
532	CH₃COF	Acetyl fluoride	ch3cof
533	CH₃COCl	Acetyl Chloride	ch3cocl
534	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
535	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
536	CH₂CFCH₃	2-fluoropropene	2fpro
537	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
538	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
539	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
540	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
541	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
542	C₅H₅^-	cylopentadienyl anion	c5h5-
543	C₅H₆	1,3-Cyclopentadiene	c542927
544	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
545	C₅H₆	3-Penten-1-yne, (E)-	c2004695
546	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
547	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
548	C₅H₆	Cyclopropylacetylene	c6746947
549	C₅H₇	1,3-pentadienyl radical	pdyl
550	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
551	C₅H₈	1,2-Pentadiene	c591957
552	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
553	C₅H₈	1,3-Pentadiene, (E)-	c2004708
554	C₅H₈	1,4-Pentadiene	c591935
555	C₅H₈	1-pentyne	a1pentyne
556	C₅H₈	2,3-Pentadiene	c591968
557	C₅H₈	Cyclobutane, methylene-	c1120565
558	C₅H₈	Cyclopentene	c142290
559	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
560	C₅H₁₀	1-Butene, 2-methyl-	c563462
561	C₅H₁₀	2-Butene, 2-methyl-	c513359
562	C₅H₁₀	2-Pentene, (E)-	c646048
563	C₅H₁₀	2-Pentene, (Z)-	c627203
564	C₅H₁₀	Cyclopentane	c287923
565	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
566	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
567	C₅H₁₂	Butane, 2-methyl-	buta2
568	C₅H₁₂	Pentane	pentane
569	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
570	Si(CH₃)₄	tetramethylsilane	tms
571	N₂O₃	Dinitrogen trioxide	n2o3
572	C₃H₂N₂	Malononitrile	c3h2n2
573	C₂H₃N₃	1H-1,2,4-Triazole	c288880
574	C₃H₄N₂	1H-Pyrazole	1hpyraz
575	C₄H₅N	(E)-2-Butenenitrile	c627269
576	C₄H₅N	(Z)-2-Butenenitrile	c1190767
577	C₄H₅N	2H-pyrrole	pyrrole2
578	C₄H₅N	3H-pyrrole	pyrrole3
579	C₄H₅N	Cyclopropanecarbonitrile	c5500210
580	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
581	C₃H₆N₂	3-Aminopropionitrile	c151188
582	C₅H₈	Bicyclo[2.1.0]pentane	c185944
583	C₅H₈	Spiropentane	c157404
584	C₄H₉N	Cyclobutylamine	cbam
585	C₄H₉N	Pyrrolidine	pyrrolidine
586	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
587	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
588	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
589	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
590	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
591	C₃O₂⁺	Carbon suboxide cation	c3o2+
592	CaCO₃	Calcium Carbonate	caco3
593	PO₄^---	phosphate	po4---
594	SO₄^--	sulfate	so4--
595	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
596	CHOCOOH	oxo acetic acid	oaa
597	H₂SO₄	Sulfuric acid	h2so4
598	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
599	CH₃NO₃	Methyl nitrate	ch3no3
600	C₄H₄O	Furan	furan
601	C₄H₄O⁺	Furan cation	furan+
602	C₄H₄S	Thiophene	furans
603	C₃H₄O₂	β–Propiolactone	beta
604	C₃H₄O₂	2-Propenoic acid	propenoic2
605	C₃H₄O₂	propanedial	propanedial
606	C₃H₄O₂	propenalol	propenalol
607	C₂H₄O₃	trioxolane124	triox
608	CH₂CHCONH₂	Acrylamide	c79061
609	CH₅N₃S	Hydrazinecarbothioamide	c79196
610	H₂NCH₂COOH	Glycine	glycine
611	C₄H₆O	cis-2-butenal	butenal2c
612	C₄H₆O	Cyclobutanone	cbutone
613	C₄H₆O	Furan, 2,3-dihydro-	furan23h
614	C₄H₆O	Furan, 2,5-dihydro-	furan25h
615	CHOCHCHCH₃	2-Butenal	butenal2
616	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
617	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
618	C₂H₆N₂O	Urea, methyl-	c598505
619	C₃H₆O₂	1,3-Dioxolane	dioxolane
620	CH₃COOCH₃	methyl acetate	aame
621	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
622	C₃H₇NO	dimethylformamide	dmf
623	C₃H₇NO	Propanamide	propanam
624	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
625	C₄H₈O	Cyclobutanol	c2919235
626	C₄H₈O	Furan, tetrahydro-	thf
627	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
628	CH₃COCH₂CH₃	2-Butanone	buta2one
629	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
630	CHOCH₂CH₂CH₃	Butanal	butanal
631	C₃H₈O₂	1,3-Propanediol	c504632
632	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
633	C₃H₈O₂	Methane, dimethoxy-	c109875
634	C₃H₈O₂	Propylene glycol	c57556
635	C₃H₈S₂	1,3-Propanedithiol	c109808
636	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
637	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
638	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
639	C₄H₁₀O	Ethoxy ethane	etoet
640	C₄H₁₀O	Propane, 2-methoxy-	c598538
641	C₄H₁₀O⁺	1-Butanol cation	butanol1+
642	C₂H₅SC₂H₅	Diethyl sulfide	etset
643	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
644	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
645	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
646	FNO₃	Fluorine nitrate	fno3
647	TiCl₄	Titanium tetrachloride	ticl4
648	ClO₄^-	perchlorate anion	clo4-
649	BF₄^-	tetrafluoroboron anion	bf4-
650	ClFO₃	Perchloryl fluoride	clfo3
651	SO₂Cl₂	Sulfuryl chloride	so2cl2
652	F₃NO	Nitrogen trifluoride oxide	f3no
653	F₃PO	Phosphoryl fluoride	pf3o
654	Cl₃PO	Phosphoryl chloride	pcl3o
655	CF₄	Carbon tetrafluoride	cf4
656	SiF₄	Silicon tetrafluoride	sif4
657	CFCl₃	Trichloromonofluoromethane	cfcl3
658	CCl₄	Carbon tetrachloride	ccl4
659	CCl₄⁺	Carbon tetrachloride cation	ccl4+
660	SiCl₄	Silane, tetrachloro-	sicl4
661	CF₃I	trifluoroiodomethane	cf3i
662	CCl₃I	trichloroiodomethane	ccl3i
663	CFClBrI	fluorochlorobromoiodomethane	cfclbri
664	CF₂I₂	difluorodiiodomethane	cf2i2
665	CCl₂I₂	dichlorodiiodomethane	ccl2i2
666	CBr₃I	tribromoiododmethane	cbr3i
667	CI₄	tetraiodomethane	ci4
668	SiI₄	silicon tetraiodide	sii4
669	C₂HF₃	Trifluoroethylene	c2hf3
670	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
671	CHClCCl₂	Trichloroethylene	chclccl2
672	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
673	HSO₃F	Fluorosulfonic acid	hso3f
674	CHClCCHCl	1,3-dichloroallene	chclcchcl
675	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
676	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
677	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
678	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
679	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
680	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
681	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
682	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
683	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
684	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
685	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
686	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
687	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
688	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
689	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
690	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
691	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
692	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
693	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
694	C₄H₉F	1-fluorobutane	butaf1
695	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
696	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
697	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
698	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
699	XeF₄	Xenon tetrafluoride	xef4
700	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
701	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
702	C₆H₄	Benzyne	benzyne
703	C₆H₅	phenyl	phenyl
704	C₆H₆	2,4-Hexadiyne	hexadiyne
705	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
706	C₆H₆	Benzene	benzene
707	C₆H₆⁺	Benzene cation	c6h6+
708	C₆H₈	(E)-hexa-1,3,5-triene	c821078
709	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
710	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
711	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
712	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
713	C₆H₈	3-Methylenecyclopentene	c930267
714	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
715	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
716	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
717	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
718	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
719	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
720	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
721	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
722	C₆H₁₀	1-Hexyne	hexyne1
723	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
724	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
725	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
726	C₆H₁₀	2-Hexyne	c764352
727	C₆H₁₀	cyclohexene	cyclohexene
728	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
729	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
730	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
731	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
732	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
733	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
734	C₆H₁₂	(E)-2-Hexene	e2hexene
735	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
736	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
737	C₆H₁₂	(Z)-hex-2-ene	z2hexene
738	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
739	C₆H₁₂	3-methylenepentane	c760214
740	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
741	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
742	C₆H₁₂	Cyclohexane	cyclohexane
743	C₆H₁₂	Cyclopentane, methyl-	c96377
744	C₆H₁₂	Ethylcyclobutane	c4806615
745	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
746	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
747	C₆H₁₄	Hexane	hexane
748	C₆H₁₄	Pentane, 2-methyl-	penta2
749	C₆H₁₄	Pentane, 3-methyl-	penta3
750	C₄N₂	2-Butynedinitrile	c4n2
751	C₂H₂N₄	sym-tetrazine	ttz
752	C₃H₃N₃	1,3,5-Triazine	triazine135
753	CH₃N₅	5-Aminotetrazole	c4418615
754	C₄H₄N₂	1,3-Diazine	diazine13
755	C₄H₄N₂	Pyrazine	pyrazine
756	C₄H₄N₂	Pyridazine	pyridazine
757	C₄H₄N₂	Succinonitrile	c110612
758	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
759	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
760	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
761	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
762	C₅H₅N	E-2,4-pentadienenitrile	bdcn
763	C₅H₅N	Pyridine	pyridine
764	B₃N₃H₆	borazine	borazine
765	C₆H₆	Fulvene	fulvene
766	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
767	C₅H₇N	(E)-2-Pentenenitrile	c26294984
768	C₅H₇N	(E)-3-Pentenenitrile	c16529661
769	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
770	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
771	C₅H₇N	Cyclobutanecarbonitrile	c4426113
772	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
773	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
774	C₅H₉N	Pentanenitrile	c110598
775	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
776	C₅H₁₁N	Cyclopentanamine	cypentam
777	C₅H₁₁N	Piperidine	piper
778	C₄H₁₂N₂	1,2-Butanediamine	c4426486
779	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
780	Li₂CO₃	Lithium Carbonate	li2co3
781	C₂O₄^--	oxalate anion	c2o4
782	C₂H₃NO₃	Oxamic acid	oxamic
783	C₄H₄O₂	2(5H)-Furanone	furanone
784	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
785	C₂H₄N₂O₂	Oxalamide	oxalamide
786	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
787	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
788	C₄H₅NO	3-Methylisoxazole	isox3m
789	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
790	C₄H₅NS	4-Methylthiazole	c693958
791	C₅H₆S	Thiophene, 2-methyl-	c554143
792	C₅H₆S	Thiophene, 3-methyl-	c616444
793	C₄H₆O₂	2,3-Butanedione	c431038
794	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
795	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
796	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
797	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
798	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
799	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
800	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
801	C₄H₆OS	Vinyl sulfoxide	c1115157
802	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
803	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
804	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
805	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
806	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
807	C₄H₇NO	2-Pyrrolidinone	c616455
808	C₄H₇NO	Ethoxyacetonitrile	etoaccn
809	C₄H₇NO	Methacrylamide	c79390
810	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
811	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
812	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
813	CH₃CH(NH₂)COOH	Alanine	alanine
814	CH₃NHCH₂COOH	Sarcosine	sarcosine
815	NH₂CH₂CH₂COOH	β–alanine	betaalanine
816	NH₂COOC₂H₅	Urethane	urethane
817	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
818	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
819	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
820	NH₂CONHC₂H₅	Urea, ethyl-	c625525
821	C₄H₈O₂	1,3-Dioxane	dioxan13
822	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
823	C₄H₈O₂	1,4-Dioxane	dioxan14
824	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
825	C₄H₈OS	s-Ethyl thioacetate	c625605
826	C₃H₈O₃	1,2,3-Propanetriol	glycerin
827	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
828	C₄H₉NO	Butanamide	c541355
829	C₄H₉NO	Propanamide, 2-methyl-	c563837
830	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
831	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
832	C₅H₁₀O	2-Pentanone	mpk
833	C₅H₁₀O	Cyclopentanol	c96413
834	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
835	C₅H₁₀O	Pentanal	pal
836	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
837	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
838	C₅H₁₀S	Cyclopentanethiol	c1679078
839	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
840	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
841	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
842	C₄H₁₀O₂	1,3-Butanediol	budiol13
843	C₄H₁₀O₂	1,4-Butanediol	budiol14
844	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
845	C₄H₁₀OS	Diethyl sulfoxide	c70291
846	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
847	C₄H₁₁NO	Diethylhydroxylamine	c3710847
848	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
849	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
850	C₅H₁₂O	1-Pentanol	pentanol1
851	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
852	C₅H₁₂O	2-Pentanol	peol2
853	C₅H₁₂O	3-Pentanol	pentan3ol
854	C₅H₁₂O	Butane, 1-methoxy-	meobu
855	C₅H₁₂O	Propane, 1-ethoxy-	proet
856	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
857	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
858	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
859	C₅H₁₂S	1-Pentanethiol	c110667
860	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
861	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
862	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
863	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
864	C₅H₁₂S	Ethyl propyl sulfide	c4110503
865	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
866	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
867	CF₃CN	Acetonitrile, trifluoro-	cf3cn
868	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
869	B₂F₄	Diboron tetrafluoride	b2f4
870	C₂F₄	Tetrafluoroethylene	c2f4
871	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
872	C₂FCl₃	fluorotrichloroethene	c2fcl3
873	C₂Cl₄	Tetrachloroethylene	c2cl4
874	PCl₅	Phosphorus pentachloride	pcl5
875	SbCl₅	Antimony pentachloride	sbcl5
876	BrF₅	bromine pentafluoride	brf5
877	ClF₅	chlorinepentafluoride	clf5
878	IF₅	pentafluoroiodine	if5
879	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
880	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
881	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
882	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
883	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
884	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
885	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
886	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
887	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
888	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
889	C₆H₅CH₂	benzyl radical	benzyl
890	C₆H₅CH₃	toluene	toluene
891	C₇H₈	cycloheptatriene	cht
892	C₇H₈	Norbornadiene	norbor
893	C₇H₈	Quadricyclane	qucy
894	C₇H₁₂	Norbornane	nor
895	C₇H₁₆	2-methylhexane	2mhex
896	C₇H₁₆	3-methylhexane	hex3m
897	C₇H₁₆	heptane	heptane
898	C₆H₇N	2-Methylpyridine	mp
899	C₆H₅NH₂	aniline	aniline
900	C₆H₁₃N	2-Methylpiperidine	pip2m
901	C₆H₁₃N	cyclohexanamine	cham
902	C₆H₁₅N	triethylamine	tea
903	N₂O₅	Dinitrogen pentoxide	n2o5
904	C₄H₂O₃	Maleic Anhydride	malan
905	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
906	C₅H₄O₂	furfural	furfural
907	C₆H₅O	phenoxy radical	phenoxy
908	C₅H₅NO	2(1H)-Pyridinone	c72762006
909	C₅H₅NO	2(3H)-Pyridinone	c9000048
910	C₅H₅NO	2(5H)-Pyridinone	c9000037
911	C₅H₅NO	2-Pyridinol	c109104
912	C₅H₅NO	3(2H)-Pyridinone	c9000004
913	C₅H₅NO	3(4H)-Pyridinone	c9000026
914	C₅H₅NO	3(6H)-Pyridinone	c9000015
915	C₅H₅NO	3-Pyridinol	c109002
916	C₅H₅NO	4(1H)-Pryidinone	c9000060
917	C₅H₅NO	4(3H)-Pryidinone	c9000059
918	C₅H₅NO	4-Pyridinol	c626642
919	C₆H₅OH	phenol	phenol
920	C₆H₆O	2,4-Cyclohexadienone	c24599573
921	C₆H₅SH	Benzenethiol	phsh
922	HO₂CCHNH₂CH₂OH	Serine	serine
923	C₄H₈O₂S	Sulfolane	sulfolane
924	CH(C₂H₃)₃	trivinyl methane	tvm
925	C₆H₁₀O	cyclohexanone	chexo
926	C₆H₁₂O	hexanal	c6h12o
927	C₃H₇OC₃H₇	di-n-propyl ether	propr
928	CF₃COCl	trifluoroacetyl chloride	cf3cocl
929	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
930	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
931	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
932	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
933	C₆H₅F	Fluorobenzene	bzf
934	C₆H₅Cl	chlorobenzene	bzcl
935	C₆H₅Br	bromobenzene	bzbr
936	C₆H₅CCH	phenylacetylene	phac
937	C₆H₅CHCH₂	Styrene	styrene
938	C₈H₈	cubane	cubane
939	C₈H₈	cyclooctatetraene	cot
940	C₆H₅CH₂CH₃	Ethylbenzene	etbz
941	CH₃C₆H₄CH₃	meta-xylene	mxylene
942	CH₃C₆H₄CH₃	paraxylene	pxylene
943	C₈H₁₆	cyclooctane	cyclooct
944	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
945	C₈H₁₈	Octane	c8h18
946	C₆H₅CN	phenyl cyanide	phcn
947	C₆H₁₂N₂	Triethylenediamine	ted
948	C₄O₄^--	squarate dianion	c4o4--
949	S₈	Octasulfur	s8
950	C₆H₄O₂	parabenzoquinone	pbq
951	C₄H₄N₂O₂	Uracil	uracil
952	C₆H₅OCH₃	Anisole	anisole
953	C₆H₁₂O₂	Methyl pivalate	c598981
954	C₆H₁₂O₂	Hexanoic acid	hexa
955	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
956	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
957	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
958	C₂F₆	hexafluoroethane	c2f6
959	IF₇	Iodine heptafluoride	if7
960	C₆H₄F₂	metadifluorobenzene	mdfb
961	C₆H₄F₂	orthodifluorobenzene	odfb
962	C₆H₄F₂	1,4-difluorobenzene	pdfb
963	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
964	C₉H₁₂	n-propyl benzene	prbz
965	C₅H₄N₄	purine	purine
966	C₈H₇N	Indole	indole
967	C₃H₃N₃O₃	cyanuric acid	cyanuric
968	C₆H₅NO₂	Nitrobenzene	c6h5no2
969	C₆H₅COOH	benzoic acid	benzo
970	C₆H₃F₃	Benzene trifluoride 123	bzf3a
971	C₁₀H₁₆	adamantane	adamantane
972	C₆N₄^-	tetracyanoethylene anion	tcne-
973	C₁₀H₂₂	Decane	decane
974	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
975	C₃F₈	perfluoropropane	c3f8
976	Fe(CO)₅	Iron pentacarbonyl	ipc
977	Fe(C₅H₅)₂	ferrocene	fecp2
978	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
979	C₁₂H₈	Acenaphthylene	acenaph
980	C₁₂H₁₀	biphenyl	biphenyl
981	C₁₂H₁₀	Heptalene	heptalene
982	C₆H₁₂O₆	Inositol	inositol
983	C₆F₆	hexafluorobenzene	c6f6
984	C₁₃H₁₀	Fluorene	fluorene
985	C₁₄H₁₀	Anthracene	anth
986	C₁₄H₁₀	Phenanthrene	phenanthrene
987	C₁₄H₁₄	Bibenzyl	bibenzyl
988	C₁₆H₁₀	Pyrene	pyrene
989	C₁₈H₁₂	Tetracene	tetracene
990	C₂₄H₁₂	Coronene	coronene
991	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