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

List of which calculations are completed at M06-2X /6-31G(2df,p)

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	¹A₁	C_2v
93	SiH₂	silicon dihydride	³B₁	C_2v
94	GeH₂	germylene	¹A₁	C_2v
95	GeH₂^-	germylene anion	²B₁	C_2v
96	CH₃	Methyl radical	²A₁	D_3h
97	CH₃^-	methyl anion	¹A₁	C_3v
98	CH₃⁺	methyl cation	¹A₁^'	D_3h
99	SiH₃	Silyl radical	²A₁	C_3v
100	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
101	GeH₃	Germyl radical	²A₁	C_3v
102	GeH₃⁺	germyl cation	¹A₁^'	D_3h
103	CD₄	methane-d4	¹A₁	T_d
104	CH₂D₂	methane-d2	¹A₁	C_2v
105	CH₃D	methane-d	¹A₁	C_3v
106	CH₄	Methane	¹A₁	T_d
107	CH₄^-	Methane anion	²A₁	T_d
108	CH₄^-	Methane anion	²A₁	C_3v
109	CHD₃	methane-d3	¹A₁	C_3v
110	SiH₂D₂	silane-d2
111	SiH₄	Silane	¹A₁	T_d
112	GeH₄	Germane	¹A₁	T_d
113	SiH₅⁺	Silane, protonated
114	N	Nitrogen atom	⁴S	K_h
115	N	Nitrogen atom	²D	K_h
116	N⁺	Nitrogen atom cation	³P	K_h
117	P	Phosphorus atom	⁴S	K_h
118	V	Vanadium atom	⁴F	K_h
119	V⁺	Vanadium atom cation	⁵D	K_h
120	As	Arsenic atomic	⁴S	K_h
121	As^-	Arsenic anion	³P	K_h
122	As⁺	Arsenic cation	³P	K_h
123	PH	phosphorus monohydride	³Σ^-	C_∞v
124	AsH	Arsenic monohydride	³Σ	C_∞v
125	AsH	Arsenic monohydride	¹Σ	C_∞v
126	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
127	NH₂	Amino radical	²B₁	C_2v
128	NH₂⁺	Amino cation	³B₁	C_2v
129	NH₂⁺	Amino cation	¹A₁	C_2v
130	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
131	NH₃	Ammonia	¹A₁	C_3v
132	NH₃^-	Ammonia anion	²A₁	C_3v
133	NH₃⁺	ammonia cation	²A₂^"	D_3h
134	PH₃	Phosphine	¹A₁	C_3v
135	PH₃⁺	Phosphine cation	²A₁	C_3v
136	AsH₃	Arsine	¹A₁	C_3v
137	AsH₃⁺	Arsine cation	²A₁	C_3v
138	AsH₄⁺	Arsonium
139	NH₄	Ammonium radical
140	NH₄⁺	ammonium cation	¹A₁	T_d
141	PH₄	Phosphoranyl radical
142	PH₄⁺	phosphonium cation
143	O	Oxygen atom	³S	K_h
144	O⁺	Oxygen atom cation	⁴S	K_h
145	S	Sulfur atom	³P	K_h
146	S	Sulfur atom
147	S^-	Sulfur atom anion	²P	K_h
148	S⁺	Sulfur atom cation	⁴S	K_h
149	Se	Selenium atom	³P	K_h
150	Se^-	Selenium atom anion	²P	K_h
151	Se⁺	Selenium atom cation	⁴S	K_h
152	OH	Hydroxyl radical	²Π	C_∞v
153	OH^-	hydroxide anion	¹Σ	C_∞v
154	OH⁺	hydoxyl cation	³Σ	C_∞v
155	DS	Mercapto-d	²Π	C_∞v
156	HS	Mercapto radical	²Π	C_∞v
157	HS^-	mercapto anion	¹Σ	C_∞v
158	HS⁺	sulfur monohydride cation	³Σ	C_∞v
159	CrH	Chromium hydride	⁶Σ	C_∞v
160	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
161	HSe	Selenium monohydride	²Π	C_∞v
162	HSe^-	selenium monohydride anion	¹Σ	C_∞v
163	HSe⁺	selenium monohydride cation	³Σ	C_∞v
164	D₂O	Deuterium oxide	¹A₁	C_2v
165	H₂O	Water	¹A₁	C_2v
166	H₂O^-	water anion	²A₁	C_2v
167	H₂O^-	water anion	²A^'	C_s
168	H₂O⁺	water cation	²B₁	C_2v
169	HDO	Water-d1	¹A₁	C_2v
170	H₂S	Hydrogen sulfide	¹A₁	C_2v
171	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
172	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
173	H₂Se	Hydrogen selenide	¹A₁	C_2v
174	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
175	H₃O⁺	hydronium cation	¹A₁	C_3v
176	H₃S⁺	Sulfonium cation	¹A₁	C_3v
177	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
178	F	Fluorine atom	²P	K_h
179	F^-	Fluorine atom anion	¹S	K_h
180	F⁺	Fluorine atom cation	³S	K_h
181	F⁺	Fluorine atom cation	¹D	K_h
182	Cl	Chlorine atom	²P	K_h
183	Cl^-	Chlorine atom anion	¹S	K_h
184	Cl⁺	Chlorine atom cation	³P	K_h
185	Cl⁺	Chlorine atom cation	¹D	K_h
186	Br	Bromine atom	²P	K_h
187	Br^-	Bromine atom anion	¹S	K_h
188	Br⁺	Bromine atom cation	³P	K_h
189	HF	Hydrogen fluoride	¹Σ	C_∞v
190	HF^-	hydrogen fluoride anion	²Σ	C_∞v
191	HF⁺	hydrogen fluoride cation	²Π	C_∞v
192	HCl	Hydrogen chloride	¹Σ	C_∞v
193	HCl^-	hydrogen chloride anion	²Σ	C_∞v
194	HCl⁺	hydrogen chloride cation	²Π	C_∞v
195	HBr	hydrogen bromide	¹Σ	C_∞v
196	HBr^-	hydrogen bromide anion	²Σ	C_∞v
197	HBr⁺	hydrogen bromide cation	²Π	C_∞v
198	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
199	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
200	Ne	Neon atom	¹S	K_h
201	Ne	Neon atom
202	Ne⁺	Neon atom cation	²P	K_h
203	Ar	Argon atom	¹S	K_h
204	Kr	Krypton atom	¹S	K_h
205	Kr⁺	Krypton cation	²P	K_h
206	HeLi⁺	Helium Lithium cation
207	NeH	neon hydrogen	²Σ	C_∞v
208	ArH⁺	Argon hydride cation	¹Σ	C_∞v
209	KrH⁺	Protonated Krypton	¹Σ	C_∞v
210	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
211	Li₂	Lithium diatomic	¹Σ_g	D_∞v
212	NaLi	lithium sodium	¹Σ	C_∞v
213	LiK	Lithium Potassium	¹Σ	C_∞v
214	Na₂	Sodium diatomic	¹Σ_g	D_∞h
215	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
216	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
217	NaK	Sodium Potassium	¹Σ	C_∞v
218	NaK⁺	Sodium Potassium diatomic cation		1
219	K₂	Potassium diatomic	¹Σ_g	D_∞h
220	LiBe	Lithium Beryllium	²Σ	C_∞v
221	LiMg	Lithium magnesium	²Σ	C_∞v
222	NaBe	Sodium Beryllium	²Σ	C_∞v
223	NaMg	Sodium Magnesium	²Σ	C_∞v
224	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
225	Be₂	Beryllium diatomic	³Π_g	D_∞h
226	BeMg	Beryllium Magnesium	¹Σ	C_∞v
227	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
228	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
229	LiB	Lithium boride	³Π	C_∞v
230	LiAl	Lithium Aluminum
231	NaAl	Sodium aluminum	¹Σ	C_∞v
232	BeB	Beryllium monoboride	²Π	C_∞v
233	B₂	Boron diatomic	³Σ_g	D_∞h
234	B₂	Boron diatomic	¹Σ_g	D_∞h
235	B₂	Boron diatomic	⁵Σ_u	D_∞h
236	B₂⁺	Boron diatomic cation	²Π	D_∞h
237	BAl	Boron Aluminum	³Σ	C_∞v
238	BGa	Boron Gallium	³Σ	C_∞v
239	AlGa	Aluminum Gallium	³Σ	C_∞v
240	AlGa	Aluminum Gallium	¹Σ	C_∞v
241	Ga₂	Gallium diatomic	³P_iu
242	HBBH	Diborane(2)	³Σ_G	D_∞h
243	LiBH₄	Lithium borohydride	¹A₁	C_3v
244	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
245	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
246	B₂H₆	Diborane	¹A_g	D_2h
247	B₂H₆⁺	Diborane cation
248	Al₂H₆	dialane	¹A_G	D_2h
249	Ga₂H₆	digallane	¹A_G	D_2h
250	LiC	Lithium Carbide	⁴Σ	C_∞v
251	BeC	Beryllium Carbide	³Σ^-	C_∞v
252	BeC	Beryllium Carbide
253	CaC	Calcium monocarbide
254	BC	boron monocarbide	⁴Σ^-	C_∞v
255	AlC	Aluminum carbide	⁴Σ	C_∞v
256	BSi	Boron silicide	⁴Σ	C_∞v
257	BSi	Boron silicide	²Σ	C_∞v
258	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
259	C₂	Carbon diatomic	³Σ_g^-
260	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
261	SiC	silicon monocarbide	³Σ	C_∞v
262	SiC	silicon monocarbide	¹Σ	C_∞v
263	GeC	Germanium monocarbide	¹Σ	C_∞v
264	GeC	Germanium monocarbide
265	SiGe	Silicon Germanium
266	Ge₂	Germanium diatomic	³Σ_g	D_∞h
267	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
268	C₂H	Ethynyl radical	²Σ	C_∞v
269	C₂H^-	Ethynyl anion	¹Σ	C_∞v
270	C₂H₂	Acetylene	¹Σ_g	D_∞h
271	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
272	C₂H₂⁺	acetylene cation
273	CCH₂	vinylidene	³B₂	C_2v
274	H₂CC^-	vinylidene anion
275	HCCH^-	acetylene anion
276	HCCH^-	acetylene anion
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	Si₂H₂	disilyne
280	Si₂H₂	disilyne
281	CH₃Li	methyl lithium	¹A₁	C_3v
282	CH₂BH	methyleneborane	¹A₁	C_2v
283	C₂H₃	vinyl	²A^'	C_s
284	C₂H₃^-	vinyl anion	¹A^'	C_s
285	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
286	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
287	C₂H₄	Ethylene	¹A_g	D_2h
288	C₂H₄^-	Ethylene anion	²A_g	C_2h
289	C₂H₄⁺	Ethylene cation	²B₃	D₂
290	Si₂H₄	Disilene
291	Si₂H₄	Disilene
292	Si₂H₄	Disilene
293	CH₃BH₂	methylborane	¹A^'	C_s
294	C₂H₅	Ethyl radical	²A^'	C_s
295	C₂H₅^-	Ethyl anion	¹A^'	C_s
296	C₂H₆	Ethane	¹A_1g	D_3d
297	C₂H₆	Ethane	¹A₁^'	D_3h
298	C₂H₆⁺	ethane cation	²B_g	C_2h
299	C₂H₆⁺	ethane cation	²A_g	C_i
300	Si₂H₆	disilane	¹E_u	D_3d
301	GeH₃CH₃	methyl germane	¹A₁	C_3v
302	C₂H₇⁺	Ethane, protonated	¹A	C₂
303	LiN	Lithium Nitride	³Σ	C_∞v
304	LiP	Lithium monophosphide
305	LiP	Lithium monophosphide
306	BeN	Beryllium mononitride	⁴Σ	C_∞v
307	BeN	Beryllium mononitride	²Π	C_∞v
308	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
309	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
310	MgN	Magnesium Nitride
311	MgN	Magnesium Nitride
312	BP	Boron monophosphide	³Π	C_∞v
313	BP	Boron monophosphide	¹Σ	C_∞v
314	AlP	Aluminum monophosphide	³Σ	C_∞v
315	AlP	Aluminum monophosphide	³Π	C_∞v
316	AlP	Aluminum monophosphide	¹Σ	C_∞v
317	GaN	Gallium mononitride	³Π	C_∞v
318	GaN	Gallium mononitride	¹Σ	C_∞v
319	GaP	Gallium monophosphide	³Σ	C_∞v
320	GaP	Gallium monophosphide	¹Σ	C_∞v
321	GaAs	Gallium arsenide	³Π
322	GaAs	Gallium arsenide	¹Σ
323	BN	boron nitride	³Π	C_∞v
324	BN	boron nitride	¹Σ	C_∞v
325	CN	Cyano radical	²Σ	C_∞v
326	CN^-	cyanide anion	¹Σ	C_∞v
327	SiP	Silicon monophosphide	²Π	C_∞v
328	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
329	N₂	Nitrogen diatomic
330	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
331	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
332	PN	Phosphorus mononitride	¹Σ	C_∞v
333	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
334	AsN	Arsenic mononitride	¹Σ	C_∞v
335	AsP	Arsenic monophosphide	¹Σ	C_∞v
336	HNC	hydrogen isocyanide	¹Σ	C_∞v
337	HCN	Hydrogen cyanide	¹Σ	C_∞v
338	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
339	HNC⁺	hydrogen isocyanide cation
340	HCP	Phosphaethyne	¹Σ	C_∞v
341	HCP⁺	Phosphaethyne cation
342	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
343	LiNH₂	lithium amide
344	HBNH	Boranimine	¹Σ	C_∞v
345	CNH₂	Aminomethylidyne radical	²B₂	C_2v
346	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
347	HCNH	methyleneazane	²A^'	CS cis
348	HCNH	methyleneazane	²A^'	CS trans
349	H₂NN	Isodiazene
350	N₂H₂	(E)-diazene	¹A_g	C_2h
351	N₂H₂	(Z)-Diazene	¹A₁	C_2v
352	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
353	CH₂NH	Methanimine	¹A^'	C_s
354	CH₂NH⁺	Methanimine cation
355	CHNH₂	aminomethylene
356	CHNH₂⁺	Aminocarbene cation
357	CH₂PH	Phosphaethene	¹A^'	C_s
358	BH₂NH₂	Boranamine
359	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
360	N₂H₄	Hydrazine	¹A	C₂
361	N₂H₄⁺	hydrazine cation	²A_G	C_2h
362	CH₃NH₂	methyl amine	¹A^'	C_s
363	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
364	CH₃PH₂	Methyl phosphine	¹A^'	C_s
365	SiH₃NH₂	Silane, amino
366	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
367	BH₃PH₃	borane phosphine
368	BH₃NH₃	borane ammonia	¹A₁	C_3v
369	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
370	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
371	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
372	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
373	N₂H₇⁺	ammonia ammonium dimer
374	LiO	lithium oxide	²Σ	C_∞v
375	LiS	Lithium monosulfide	²Π	C_∞v
376	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
377	NaO	sodium monoxide	²Σ	C_∞v
378	KO	Potassium monoxide	²Σ	C_∞v
379	KO⁺	Potassium monoxide cation	³Σ	C_∞v
380	NaS	Sodium sulfide	²Π	C_∞v
381	LiSe	Lithium monoselenide
382	BeO	beryllium oxide	¹Σ	C_∞v
383	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
384	CaO	Calcium monoxide	¹Σ	C_∞v
385	CaS	Calcium sulfide	¹Σ	C_∞v
386	BO	boron monoxide	²Σ	C_∞v
387	ScO	Scandium monoxide	²Σ	C_∞v
388	GaO	Gallium monoxide	²Σ	C_∞v
389	GaS	Gallium monosulfide
390	CO	Carbon monoxide	¹Σ	C_∞v
391	CO	Carbon monoxide	³Π	C_∞v
392	CO^-	carbon monoxide anion	²Π	C_∞v
393	CO⁺	carbon monoxide cation	²Σ	C_∞v
394	CS	carbon monosulfide	¹Σ	C_∞v
395	SiO	Silicon monoxide	¹Σ	C_∞v
396	SiS	silicon monosulfide	¹Σ	C_∞v
397	TiO	Titanium monoxide	³Δ	C_∞v
398	CSe	Carbon monoselenide	¹Σ	C_∞v
399	GeO	Germanium monoxide	¹Σ	C_∞v
400	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
401	GeS	Germanium monosulfide	¹Σ	C_∞v
402	SiSe	Silicon Monoselenide
403	SiSe⁺	Silicon Monoselenide cation
404	GeSe	Germanium monoselenide
405	NO	Nitric oxide	²Π	C_∞v
406	NO^-	nitric oxide anion	³Σ	C_∞v
407	NO⁺	nitric oxide cation	¹Σ	C_∞v
408	NS	Mononitrogen monosulfide	²Π	C_∞v
409	NS^-	nitrogen sulfide anion	³Σ	C_∞v
410	PO	Phosphorus monoxide	²Π	C_∞v
411	PS	phosphorus sulfide	²Σ	C_∞v
412	VO	Vanadium monoxide	⁴Σ^-
413	NSe	Nitrogen monoselenide	²Π	C_∞v
414	AsS	Arsenic monosulfide	²Π	C_∞v
415	PSe	Phosphorus monoselenide	²Π	C_∞v
416	AsSe	Arsenic monoselenide	²Π	C_∞v
417	O₂	Oxygen diatomic	³Σ_g	D_∞h
418	O₂	Oxygen diatomic	¹Δ_g	D_∞h
419	O₂^-	oxygen diatomic anion	²Π	D_∞h
420	O₂^--	dioxygen dianion
421	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
422	SO	Sulfur monoxide	³Σ	C_∞v
423	SO	Sulfur monoxide	¹Σ	C_∞v
424	SO⁺	sulfur monoxide cation	²Π	C_∞v
425	S₂	Sulfur diatomic	³Σ_g	D_∞h
426	SeO	Selenium monoxide	³Σ	C_∞v
427	Se₂	Selenium diatomic	³Σ_g	D_∞h
428	LiOH	lithium hydroxide	¹Σ	C_∞v
429	KOH	Potassium hydroxide	¹Σ	C_∞v
430	BeOH	beryllium monohydroxide	²A^'	C_s
431	BeOH	beryllium monohydroxide	²Σ	C_∞v
432	HBO	Boron hydride oxide	¹Σ	C_∞v
433	HBS	hydrogen boron sulfide	¹Σ	C_∞v
434	COH	Hydroxymethylidyne
435	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
436	HCO	Formyl radical	²A^'	C_s
437	HCO^-	formyl anion	¹A^'	C_s
438	HCO⁺	Formyl cation	¹Σ	C_∞v
439	HNO	Nitrosyl hydride	¹A^'	C_s
440	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
441	NOH	Hydroxyimidogen	³A^"	C_s
442	NOH⁺	O-protonated nitric oxide	²A^'	C_s
443	HNS^-	Sulfur imide anion	²A	C_s
444	HO₂	Hydroperoxy radical	²A^"	C_s
445	HO₂⁺	Hydroperoxy cation	³A^"	C_s
446	HSO⁺	Sulfur Monoxide, S-protonated
447	SOH	Sulfur Hydroxide
448	SOH⁺	Sulfur Monoxide, protonated
449	HS₂	Thiosulfeno radical	²A^"	C_s
450	H₂CO	Formaldehyde	¹A₁	C_2v
451	H₂CO^-	formaldehyde anion	²A^'	C_s
452	H₂CO^-	formaldehyde anion
453	H₂CO⁺	formaldehyde cation	²B₂	C_2v
454	HOCH	hydroxycarbene	¹A^'	CS trans
455	HOCH	hydroxycarbene	¹A^'	CS cis
456	H₂CS	Thioformaldehyde	¹A₁	C_2v
457	H₂CS^-	thioformaldehyde anion
458	H₂CS^-	thioformaldehyde anion
459	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
460	H₂CSe	Selenoformaldehyde
461	H₂NO	nitroxide	²B₁	C_2v
462	H₂NO	nitroxide	²A^'	C_s
463	H₂O₂	Hydrogen peroxide	¹A	C₂
464	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
465	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
466	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
467	H₂OO	water oxide
468	HOSH	hydrogen thioperoxide
469	H₂S₂	Disulfane	¹A	C₂
470	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
471	H₂Se₂	hydrogen diselenide
472	CH₂OH	Hydroxymethyl radical	²A	C₁
473	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
474	CH₃O^-	methoxy anion	¹A₁	C_3v
475	CH₃O⁺	Methoxy cation	³A₁	C_3v
476	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
477	NH₂OH	hydroxylamine	¹A^'	C_s
478	NH₂OH⁺	Hydroxylamine cation
479	NH₃O	Ammonia Oxide	¹A₁	C_3v
480	H₂POH	Phosphinous acid	¹A₁^'	CS trans
481	H₂POH	Phosphinous acid	¹A₁^'	CS cis
482	H₃PO	Phosphine oxide	¹A₁	C_3v
483	NH₂SH	Thiohydroxylamine
484	NH₂SH	Thiohydroxylamine
485	NH₃S	sulfidoazane
486	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
487	CH₃OH	Methyl alcohol	¹A^'	C_s
488	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
489	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
490	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
491	CH₃OH⁺	Methyl alcohol cation	²A	C₁
492	CH₃SH	Methanethiol	¹A^'	C_s
493	CH₃SH⁺	Methanethiol cation	²A^"	C_s
494	SiH₃OH	silanol
495	CH₃SeH	Methane selenol	¹A^'	C_s
496	NH₂OH₂⁺	protonated hydroxylamine
497	NH₃OH⁺	N-protonated hydroxylamine
498	H₂OH₂O	water dimer	¹A^'	C_s
499	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
500	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
501	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
502	LiF	lithium fluoride	¹Σ	C_∞v
503	LiCl	lithium chloride	¹Σ	C_∞v
504	NaF	sodium fluoride	¹Σ	C_∞v
505	NaF⁺	sodium fluoride cation	²Σ	C_∞v
506	NaCl	Sodium Chloride	¹Σ	C_∞v
507	LiBr	Lithium Bromide	¹Σ	C_∞v
508	LiF⁺	lithium fluoride cation	²Π	C_∞v
509	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
510	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
511	TiCl	Titanium Monochloride	⁴Σ	C_∞v
512	ZnF	Zinc monofluoride	²Σ	C_∞v
513	CaBr	Calcium monobromide
514	BF	Boron monofluoride	¹Σ	C_∞v
515	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
516	AlCl	Aluminum monochloride	¹Σ	C_∞v
517	ScF	Scandium monofluoride	¹Σ	C_∞v
518	BBr	Boron monobromide	¹Σ	C_∞v
519	GaF	Gallium monofluoride	¹Σ	C_∞v
520	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
521	AlBr	Aluminum monobromide
522	GaCl	Gallium monochloride	¹Σ_G	C_∞v
523	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
524	GaBr	Gallium monobromide
525	CF	Fluoromethylidyne	²Π	C_∞v
526	SiF	silicon monofluoride	²Π	C_∞v
527	SiF^-	silicon monofluoride anion	³Σ	C_∞v
528	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
529	SiCl	Clorosilylidyne	²Π	C_∞v
530	CBr	Carbon monobromide	²Π	C_∞v
531	GeF	Germanium monofluoride	²Π	C_∞v
532	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
533	GeCl	Germanium monochloride	²Π	C_∞v
534	GeCl⁺	Germanium monochloride cation
535	SiBr	Silicon monobromide	²Π	C_∞v
536	SiBr⁺	Silicon monobromide cation
537	NCl	nitrogen monochloride	³Σ	C_∞v
538	AsF	Arsenic monofluoride	³Σ	C_∞v
539	AsF	Arsenic monofluoride	¹Δ	C_∞v
540	NBr	nitrogen monobromide	³Σ^-	C_∞v
541	AsCl	Arsenic monochloride	³Σ	C_∞v
542	PBr	Phosphorus monobromide
543	FO	Oxygen monofluoride	²Π	C_∞v
544	ClO	Monochlorine monoxide	²Π	C_∞v
545	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
546	SF	Monosulfur monofluoride	²Π	C_∞v
547	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
548	SCl	sulfur monochloride	²Π	C_∞v
549	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
550	BrO	Bromine monoxide	²Π	C_∞v
551	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
552	BrO⁺	Bromine monoxide cation
553	SeF	Selenium monofluoride	²Π	C_∞v
554	SBr	Sulfur monobromide radical
555	SBr⁺	Sulfur monobromide cation
556	SeCl	Selenium monochloride	²Π	C_∞v
557	SeBr	Selenium monobromide
558	BrCl	Bromine monochloride	¹Σ	C_∞v
559	F₂	Fluorine diatomic	¹Σ_g	D_∞h
560	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
561	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
562	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
563	ClF⁺	clorine monofluoride cation	²Π	C_∞v
564	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
565	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
566	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
567	BrF	Bromine monofluoride	¹Σ	C_∞v
568	Br₂	Bromine diatomic	¹Σ_g	D_∞h
569	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
570	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
571	HCF	Fluoromethylene	¹A^'	C_s
572	HCF	Fluoromethylene	³A^"	C_s
573	HCCl	Chloromethylene	¹A^'	C_s
574	HCCl	Chloromethylene	³A^"	C_s
575	HSiF	fluorosilylene
576	HSiCl	Chlorosilylene
577	HSiBr	monobromosilylene
578	CHBr	bromomethylene	¹A^'	C_s
579	CHBr	bromomethylene	³A^"	C_s
580	HOF	Hypofluorous acid	¹A^'	C_s
581	HOCl	hypochlorous acid	¹A^'	C_s
582	HOCl⁺	hypochlorous acid cation
583	HOBr	Hypobromous acid	¹A^'	C_s
584	HOBr⁺	Hypobromous acid cation	²A^"	C_s
585	F₂H⁺	Fluorine, protonated	¹A^'	C_s
586	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
587	ClFH⁺	Chlorine fluoride, F-protonated
588	FClH⁺	Chlorine fluoride, Cl-protonated
589	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
590	CH₂Br	bromomethyl radical	²A^'	C_s
591	CH₂Br	bromomethyl radical
592	CH₂F	fluoromethyl radical	²A	C_s
593	CH₂F⁺	fluoromethyl cation
594	CH₂Cl⁺	chloromethyl cation
595	CH₂Cl	chloromethyl radical	²A^'	C_s
596	CH₂Cl	chloromethyl radical	²B₁	C_2v
597	NH₂Cl	chloramine	¹A^'	C_s
598	CH₃F⁺	methyl fluoride cation
599	CD₃F	methylfluoride-d3	¹A₁	C_3v
600	CH₃F	Methyl fluoride	¹A₁	C_3v
601	CD₃Cl	methyl chloride d3	¹A₁	C_3v
602	CH₃Cl	Methyl chloride	¹A₁	C_3v
603	CH₃Cl⁺	Methyl chloride cation
604	SiH₃F	monofluorosilane	¹A₁	C_3v
605	SiH₃Cl	chlorosilane	¹A₁	C₁
606	CH₃Br	methyl bromide	¹A₁	C_3v
607	GeH₃F	monofluorogermane
608	GeH₃Cl	monochlorogermane
609	SiH₃Br	bromosilane	¹A₁	C_3v
610	NH₃Cl⁺	protonated monochloroammonia
611	CH₃ClH⁺	methyl chloride, protonated
612	NH₄Cl	Ammonium chloride
613	LiNe⁺	Lithium Neon cation
614	Ne₂	Neon diatomic	¹Σ_g	D_∞h
615	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
616	Ar₂	Argon diatomic	¹S_g	D_∞h
617	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
618	Li₃	Lithium trimer	²B₂	C_2v
619	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
620	C₃	carbon trimer	¹Σ_g	D_∞h
621	C₃	carbon trimer	¹A₁	C_2v
622	SiC₂	Silicon dicarbide
623	C₃H₃	cyclopropenyl radical	²A^'	C_s
624	C₃H₄	cyclopropene	¹A₁	C_2v
625	CH₂CCH₂	allene	¹A₁	D_2d
626	CH₃CCH	propyne	¹A^'	C_3v
627	C₃H₅	Allyl radical	²A₂	C_2v
628	C₃H₅	Allyl radical	²A^"	C_s
629	C₃H₅⁺	Allyl cation	¹A₁	C_2v
630	CH₃CHCH	1-propenyl radical	²A^'	C_s
631	C₃H₆	Cyclopropane	¹A₁^'	D_3h
632	CH₂CHCH₃	Propene	¹A^'	C_s
633	C₃H₇	n-Propyl radical	²A^"	C₁
634	C₃H₇⁺	cyclopropane, protonated
635	CH₃CHCH₃	Isopropyl radical	²A	C₂
636	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
637	C₃H₈	Propane	¹A₁	C_2v
638	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
639	Si₃H₈	trisilane
640	LiCN	lithium cyanide	¹Σ	C*V LiCN
641	LiCN	lithium cyanide	¹A^'	C_s
642	LiCN	lithium cyanide	¹Σ	C*V LiNC
643	NaCN	Sodium Cyanide	¹Σ	C_∞v
644	NaCN	Sodium Cyanide	¹A	C_s
645	NaCN	Sodium Cyanide	¹Σ	C_∞v
646	KCN	Potassium cyanide	¹Σ	C_∞v
647	KCN	Potassium cyanide	¹Σ	C_∞v
648	KCN	Potassium cyanide	¹A^'	C_s
649	ZnCN	Zinc monocyanide	²Σ	C_∞v
650	ZnNC	Zinc isocyanide	²Σ	C_∞v
651	AlCN	Aluminum monocyanide
652	AlNC	Aluminum isocyanide
653	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
654	CNN	Diazocarbene
655	NCN	Cyanoimidogen	³Σ_g	D_∞h
656	NCN	Cyanoimidogen	¹Σ_g	D_∞h
657	N₃	azide radical	²Π_g	D_∞h
658	N₃⁺	azide cation	³Σ_g	D_∞h
659	N₃⁺	azide cation	³Σ	C_∞v
660	HCCN	cyanomethylene	³A^"	C_s
661	HCCN	cyanomethylene	³Σ	C_∞v
662	HCCN	cyanomethylene
663	HN₃	hydrogen azide	¹A^'	C_s
664	HN₃⁺	Hydrazoic acid cation
665	HNCNH	diiminomethane	¹A	C₂
666	NH₂CN	cyanamide	¹A₁	C_2v
667	HNNNH⁺	1,2-Triazadienium
668	NH₂NN⁺	hydrazoic acid, protonated
669	CH₃CN	Acetonitrile	¹A₁	C_3v
670	CH₃CN^-	acetonitrile anion	²E	C_3v
671	CH₃CN^-	acetonitrile anion	²A^'	C_s
672	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
673	CH₃NC	methyl isocyanide	¹A₁	C_3v
674	CHNCH₂	2H-Azirine
675	CHNHCH	1H-Azirine
676	H₂CCNH	Ethenimine
677	H₂CNCH	methyleneaminomethylene
678	HCCNH₂	Ethynamine
679	HCNCH₂⁺	2H-Azirine cation
680	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
681	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
682	NH₂CNH⁺	cyanamide, cn protonated
683	NH₃CN⁺	cyanamide, amine protonated
684	CH₂CHNH	vinylazine	²A^"	CS cis
685	CH₂CHNH	vinylazine	²A^"	CS trans
686	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
687	CH₃CHNH	ethanimine	¹A^'	CS NH down
688	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
689	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
690	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
691	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
692	CH₃CH₂NH₂	Ethylamine
693	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
694	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
695	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
696	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
697	Li₂O	dilithium oxide	¹Σ_g	D_∞h
698	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
699	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
700	Li₂S	dilithium sulfide	¹A₁	C_2v
701	Na₂O	disodium monoxide	¹Σ_g	Linear
702	Na₂O	disodium monoxide	¹A₁	C_2v
703	Na₂S	Sodium sulfide
704	Na₂S	Sodium sulfide
705	LiO₂	Lithium dioxide
706	NaO₂	Sodium superoxide
707	CCO	Dicarbon monoxide	³Σ	C_∞v
708	CCO	Dicarbon monoxide	¹Π	C_∞v
709	NCO	isocyanato radical	²Π	C_∞v
710	N₂O	Nitrous oxide	¹Σ	C_∞v
711	N₂O^-	Nitrous oxide anion	²A^'	C_s
712	NNS	Nitrogen sulfide	¹Σ	C_∞v
713	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
714	CO₂	Carbon dioxide	¹Σ_g	D_∞h
715	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
716	OCS	Carbonyl sulfide	¹Σ	C_∞v
717	CS₂	Carbon disulfide	¹Σ_g	D_∞h
718	CS₂^-	Carbon disulfide anion	²A₁	C_2v
719	TiO₂	Titanium dioxide	¹A₁	C_2v
720	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
721	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
722	OCSe	Carbonyl selenide	¹Σ	C_∞v
723	SCSe	Carbon sulfide selenide
724	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
725	CSe₂	Carbon diselenide	¹A₁	D_∞h
726	NO₂	Nitrogen dioxide	²A₁	C_2v
727	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
728	NSO	sulfinyl amidogen
729	SNO	Nitrogen oxide sulfide
730	AsO₂	Aresenic dioxide	²A₁	C_2v
731	O₃	Ozone	¹A₁	C_s
732	SO₂	Sulfur dioxide	¹A₁	C_2v
733	SSO	Disulfur monoxide	¹A^'	C_s
734	S₃	Sulfur trimer	¹A₁	C_2v
735	S₃	Sulfur trimer
736	S₃^-	Sulfur trimer anion	²B₁	C_2v
737	S₃⁺	Sulfur trimer cation	²B₂	C_2v
738	SeO₂	Selenium dioxide	¹A₁	C_2v
739	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
740	HCCO	ketenyl radical	²Π	C_∞v
741	HCCO	ketenyl radical	²A^"	C_s
742	HCNO	fulminic acid	¹Σ	C_∞v
743	HCNO	fulminic acid	¹A^'	C_s
744	HNCS	Isothiocyanic acid
745	HSCN	thiocyanic acid	¹A^'	C_s
746	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
747	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
748	HCOO	formate neutral radical	²A^'	C_s
749	HOCO	Hydrocarboxyl radical	¹A^'	cis
750	HOCO	Hydrocarboxyl radical	¹A^'	trans
751	O₃H⁺	protonated ozone	¹A^'	C_s
752	O₃H⁺	protonated ozone
753	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
754	C₂H₂O	Oxirene	¹A₁	C_2v
755	CH₂CO	Ketene	¹A₁	C_2v
756	CH₂CS	Thioketene
757	Be(OH)₂	Beryllium hydroxide
758	Be(OH)₂	Beryllium hydroxide
759	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
760	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
761	NH₂NO	Nitrosamide	¹A	C₁
762	CH₂O₂	Dioxirane	¹A₁	C_2v
763	H₂COO	Dioxymethyl radical	²A^'	C_s
764	H₂COO⁺	dioxymethyl cation	²A^'	C_s
765	HCOOH	Formic acid	¹A^'	C_s
766	HCOOH	Formic acid
767	H₂O₃	Hydrogen trioxide	¹A	C₂
768	HSSSH	trisulfane	¹A	C₂
769	HSSSH	trisulfane	¹A^'	C_s
770	NaOCH₃	Sodium methoxide	¹A₁	C_3v
771	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
772	BH₃CO	Borane carbonyl	¹A₁	C_3v
773	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
774	CH₂COH⁺	ketene, protonated
775	CH₂NOH	formaldoxime	¹A^'	C_s
776	CH₃NO	nitrosomethane	¹A^'	C_s
777	CHONH₂	formamide	¹A^'	Planar
778	CHONH₂	formamide	¹A	Non-Planar
779	CNOH₃	1,2-oxaziridine	¹A	C₁
780	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
781	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
782	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
783	CHSNH₂	thioformamide
784	NHCHSH	Methanimidothioic acid
785	C₂H₄O	Ethylene oxide	¹A₁	C_2v
786	C₂H₄O⁺	ethylene oxide cation
787	CH₃CHO	Acetaldehyde	¹A^'	C_s
788	CH₃CHO⁺	acetaldehyde cation
789	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
790	C₂H₄S	Thiirane	¹A₁	C_2v
791	CH₂CHSH	Ethenethiol
792	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
793	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
794	NH₂CHOH⁺	Formamide, O-protonated
795	CH₂(OH)₂	methanediol	¹A	C₂
796	CH₃SSH	Hydrogen methyl disulfide
797	HSCH₂SH	Methanedithiol
798	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
799	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
800	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
801	CH₃CH₂O	Ethoxy radical	²A^'	C_s
802	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
803	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
804	CH₃OCH₂	methoxymethyl radical	²A	C₁
805	NH₂CH₂OH	aminomethanol
806	CH₃CH₂OH	Ethanol	¹A^'	C_s
807	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
808	CH₃CH₂SH	ethanethiol	¹A^'	C_s
809	CH₃CH₂SH	ethanethiol	¹A	C₁
810	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
811	CH₃SCH₃⁺	dimethyl sulfide cation
812	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
813	CuF₂	Copper difluoride	²Π_g	D_∞h
814	CNF	iso cyanogen fluoride	¹Σ	C_∞v
815	FCN	Cyanogen fluoride	¹Σ	C_∞v
816	ClCN	chlorocyanogen	¹Σ	C_∞v
817	BrCN	Cyanogen bromide	¹Σ	C_∞v
818	FBO	Boron monofluoride monoxide
819	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
820	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
821	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
822	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
823	BeBr₂	Beryllium bromide
824	CaBr₂	Calcium dibromide
825	FCO	Carbonyl fluoride	²A^'	C_s
826	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
827	ClCO	carbonyl monochloride	²A^'	C_s
828	BF₂	Boron difluoride radical	²A₁	C_2v
829	FNO	Nitrosyl fluoride	¹A^'	C_s
830	ClNO	Nitrosyl chloride	¹A^'	C_s
831	FNS	Thionitrosyl fluoride	¹A^'	C_s
832	FSN	Thiazyl fluoride	¹A^'	C_s
833	OPCl	Phosphorus oxychloride
834	CF₂	Difluoromethylene	¹A₁	D_∞h
835	CFCl	chlorofluoromethylene	¹A^'	C_s
836	SiF₂	Silicon difluoride	¹A₁	C_2v
837	SiF₂	Silicon difluoride	³B₁	C_2v
838	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
839	GeF₂	Germanium difluoride	¹A₁	C_2v
840	GeCl₂	Germanium dichloride	¹A₁	C_2v
841	CBr₂	dibromomethylene	¹A₁	C_2v
842	CBr₂	dibromomethylene	³B₁	C_2v
843	FOO⁺	Fluorine dioxide cation
844	OClO	Chlorine dioxide	²B₁	D_∞h
845	OClO^-	Chlorine dioxide anion	¹A^'	C_s
846	ClSO	Sulfur chloride oxide	²A^"	C_s
847	BrOO	Bromine dioxide
848	OBrO	Bromine dioxide radical	²B₁	C_2v
849	PF₂	Phosphorus difluoride
850	PF₂⁺	Phosphorus difluoride cation
851	FClO	chlorosyl fluoride	¹A^'	C_s
852	F₂O	Difluorine monoxide	¹A₁	C_2v
853	ClOF	Chlorine hypofluorite	¹A^'	C_s
854	SF₂	sulfur difluoride	¹A₁	C_2v
855	SF₂^-	sulfur difluoride anion	²A^'	C_s
856	SF₂^-	sulfur difluoride anion	²Π	D_∞h
857	SCl₂	Sulfur dichloride	¹A₁	C_2v
858	SeF₂	Selenium difluoride
859	SeCl₂	Selenium Dichloride
860	SBr₂	Sulfur dibromide
861	SeBr₂	Selenium dibromide
862	F₃^-	trifluoride anion	¹Σ_g	D_∞h
863	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
864	Br₃^-	tribromide anion
865	SFCl	Sulfur chloride fluoride
866	HCCF	Fluoroacetylene	¹Σ	C_∞v
867	HCCCl	Chloroacetylene	¹Σ	C_∞v
868	HCCBr	bromoacetylene	¹Σ	C_∞v
869	HFCO	formyl fluoride	¹A^'	C_s
870	HFCO⁺	formyl fluoride cation	²A^'	C_s
871	CHCl₂	dichloromethyl radical	²B₁	C_2v
872	CHCl₂	dichloromethyl radical	²A^'	C_s
873	CHF₂	difluoromethyl radical	²A	C_s
874	CHF₂⁺	difluoromethyl cation
875	CHFCl	Chlorofluoromethyl radical
876	CHFCl⁺	Chlorofluoromethyl cation
877	CHCl₂⁺	dichloromethyl cation
878	CHBr₂	dibromomethyl radical
879	NHF₂	difluoramine
880	NHCl₂	dichloroamine
881	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
882	CH₂FCl	fluorochloromethane	¹A^'	C_s
883	SiH₂F₂	difluorosilane
884	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
885	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
886	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
887	CH₂Br₂	dibromomethane	¹A₁	C_2v
888	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
889	CH₃MgBr	Methyl Magnesium Bromide
890	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
891	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
892	C₂H₃Br	vinyl bromide	¹A^'	C_s
893	CH₂FOH	fluoromethanol
894	CH₃OCl	methyl hypochlorite	¹A^'	C_s
895	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
896	CHClCH₃	1-chloroethyl radical	²A	C₁
897	C₂H₅F	fluoroethane	¹A^'	C_s
898	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
899	C₂H₅Br	Ethyl bromide	¹A^'	C_s
900	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
901	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
902	C₄	Carbon tetramer	³Σ_g	D_∞h
903	C₄	Carbon tetramer
904	C₄H₂	Diacetylene	¹Σ_g	D_∞h
905	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
906	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
907	C₄H₄	cyclobutadiene	¹A_g	D_2h
908	C₄H₄	Tetrahedrane
909	C₄H₆	1-Methylcyclopropene	¹A	C₁
910	C₄H₆	Cyclobutene	¹A₁	C_2v
911	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
912	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
913	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
914	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
915	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
916	C₄H₈	methylcyclopropane	¹A^'	C_s
917	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
918	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
919	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
920	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
921	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
922	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
923	Li₃N	trilithium nitride	¹A^'	D_3h
924	Li₃N	trilithium nitride	¹A₁	C_3v
925	C₂N₂	Cyanogen	¹Σ_g	D_∞h
926	As₄	Arsenic tetramer	¹A₁	T_d
927	HCCCN	Cyanoacetylene	¹Σ	C_∞v
928	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
929	H₂CNCN	cyanamide, methylene
930	HNCCNH	Ethenediimine
931	C₃H₃N	acrylonitrile	¹A^'	C_s
932	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
933	CH₃N₃	methyl azide	¹A^'	C_s
934	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
935	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
936	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
937	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
938	C₂H₅CN	ethyl cyanide	¹A^'	C_s
939	CH₅N₃	Guanidine	¹A	C₁
940	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
941	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
942	H₂NCHCHNH₂	diaminoethylene
943	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
944	CH₆N₃⁺	guanidinium	¹A₁	D₃
945	C₃H₇N	Cyclopropylamine	¹A^'	C₁
946	CH₇N₃	triaminomethane
947	C₄H₈	cyclobutane	¹A₁	D_2d
948	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
949	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
950	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
951	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
952	N(SiH₃)₃	trisilylamine
953	(CH₃)₃NH⁺	protonated trimethyl amine
954	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
955	K₂O₂	dipotassium dioxide
956	C₃O	Tricarbon monoxide	¹Σ	C_∞v
957	ONNO	NO dimer	¹A_g	trans C2H
958	ONNO	NO dimer	¹A₁	cis C2V
959	S₂N₂	Disulfur dinitride	¹A_G	D_2h
960	CS₃^--	Carbonotrithioate
961	NO₃^-	nitrate anion	¹A₁^'	D_3h
962	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
963	SO₃	Sulfur trioxide	¹A₁^'	D_3h
964	SO₃^--	Sulfate dianion
965	SeO₃	selenium trioxide	¹A₁^'	D_3h
966	S₄	Sulfur tetramer
967	S₄	Sulfur tetramer
968	S₄	Sulfur tetramer
969	HNO₃	Nitric acid	¹A^'	C_s
970	HSO₃	Hydroxysulfonyl radical	²A	C₁
971	NH₂NO₂	nitramide	¹A^'	C_s
972	C₃H₂O	Propadienal
973	C₃H₂O	Propadienal
974	C₂H₂O₂	Ethanedial	¹A_g	C_2h
975	H₂CO₃	Carbonic acid	¹A₁	C_2v
976	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
977	H₂SO₃	Sulfurous acid	¹A^'	C_s
978	C₂H₃NO	Nitrosoethylene
979	CH₃NCO	methylisocyante
980	HOCH₂CN	cyanomethanol
981	CH₃NO₂	Methane, nitro-	¹A^'	C_s
982	CH₃ONO	Methyl nitrite	¹A^'	C₁
983	NH₂COOH	Carbamic acid	¹A^'	C_s
984	NH₂COOH	Carbamic acid	¹A	C₁
985	H₃AlO₃	Aluminum hydroxide
986	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
987	C₃H₄O	Cyclopropanone	¹A₁	C_2v
988	CH₂CHCHO	Acrolein	¹A^'	C_s
989	CH₂CHCHO	Acrolein
990	NH₂CONH₂	Urea	¹A	C₂
991	NH₂CONH₂	Urea	¹A^'	C_s
992	NH₂CONH₂	Urea	¹A₁	C_2v
993	CH₃COOH	Acetic acid	¹A^'	C_s
994	CH₃OCHO	methyl formate	¹A^'	C_s
995	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
996	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
997	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
998	CH₃COCH₂	Acetonyl radical	²A^"	C_s
999	CH₂C(OH)NH₂	1-amino vinyl alchohol
1000	CH₃C(OH)=NH	Ethaninidic acid
1001	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1002	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1003	CH₃CONH₂	Acetamide	¹A^'	C₁
1004	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1005	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1006	CH₃CSNH₂	Ethanethioamide
1007	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1008	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1009	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1010	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1011	C₃H₅OH	Cyclopropanol	¹A	C₁
1012	C₃H₆O	2-Propen-1-ol	¹A	C₁
1013	C₃H₆O	Acetone enol	¹A^'	C_s
1014	C₃H₆O	Oxetane	¹A₁	C_2v
1015	C₃H₆O	Oxetane	¹A^'	C_s
1016	C₃H₆O	Propylene oxide	¹A	C₁
1017	CH₃CH₂CHO	Propanal	¹A^'	C_s
1018	CH₃COCH₃	Acetone	¹A₁	C_2v
1019	CH₃COCH₃^-	acetone anion	²A^'	C_s
1020	C₃H₆S	Thietane	¹A^'	C_s
1021	C₃H₆S	Thiirane, methyl-	¹A	C₁
1022	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1023	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1024	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1025	C₃H₇OH	1-Propanol	¹A^'	C_s
1026	C₃H₇OH	1-Propanol
1027	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1028	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1029	Li₂F₂	Lithium fluoride dimer
1030	FNO₂	Nitryl fluoride	¹A₁	C_2v
1031	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1032	ClNO₂	Nitryl chloride	¹A₁	C_2v
1033	ClONO	chlorine nitrite	¹A^'	CS cis
1034	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1035	CF₂O	Carbonic difluoride	¹A₁	C_2v
1036	CF₂O⁺	Carbonic difluoride cation
1037	CCl₂O	Phosgene	¹A₁	C_2v
1038	Cl₂CS	Thiophosgene	¹A₁	C_2v
1039	BF₃	Borane, trifluoro-	¹A^'	D_3h
1040	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1041	BF₃⁺	boron trifluoride cation
1042	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1043	BClF₂	Chlorodifluoroborane
1044	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1045	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1046	BCl₃⁺	Boron Trichloride cation
1047	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1048	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1049	BBr₃	Boron tribromide	¹A₁^'	D_3h
1050	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1051	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1052	CF₂Cl	difluorochloromethyl radical
1053	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1054	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1055	CFCl₂	dichlorofluoromethyl radical
1056	CBr₃	tribromomethyl radical
1057	FOOF	Perfluoroperoxide	¹A	C₂
1058	ClO₂F	Chloryl fluoride	¹A^'	C_s
1059	F₂SO	Thionyl Fluoride	¹A^'	C_s
1060	ClOOCl	Dichlorine dioxide	¹A	C₂
1061	SOCl₂	thionyl chloride	¹A^'	C_s
1062	SSCl₂	Thiothionyl chloride
1063	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1064	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1065	NCl₃	nitrogen trichloride	¹A₁	C_3v
1066	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1067	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1068	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1069	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1070	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1071	SF₃	Sulfur trifluoride	²A^'	C_s
1072	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1073	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1074	HClO₃	Chloric Acid	¹A^'	C_s
1075	HClO₃	Chloric Acid	¹A	C₁
1076	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1077	SiHF₃	trifluorosilane
1078	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1079	CDCl₃	trichloromethane-d	¹A₁	C_3v
1080	CHCl₃	Chloroform	¹A₁	C_3v
1081	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1082	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1083	CHFClBr	fluorochlorobromomethane	¹A	C₁
1084	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1085	CHBr₂F	dibromofluoromethane
1086	CHBr₃	bromoform	¹A₁	C_3v
1087	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1088	AsF₃H⁺	Arsenic trifluoride, protonated
1089	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1090	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1091	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1092	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1093	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1094	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1095	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1096	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1097	CH₃COF	Acetyl fluoride	¹A^'	NULL
1098	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1099	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1100	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1101	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1102	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1103	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1104	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1105	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1106	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1107	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1108	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1109	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1110	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1111	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1112	CH₂CHCH₂F	Allyl Fluoride
1113	CH₂CHCH₂F	Allyl Fluoride
1114	CH₃CHCHF	trans-1-Fluoro-1-propene
1115	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1116	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1117	CH₂FCH₂OH	2-fluoroethanol
1118	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1119	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1120	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1121	CH₂FCH₂CH₃	1-Fluoropropane
1122	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1123	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1124	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1125	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1126	B₅H₉	pentaborane9
1127	C₅H₄	pentatetraene
1128	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1129	C₅H₆	Propellane	¹A₁	D_3h
1130	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1131	C₅H₈	1-pentyne	¹A^'	C_s
1132	C₅H₈	Bicyclo[1.1.1]pentane
1133	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1134	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1135	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1136	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1137	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1138	C₄H₄N	pyrrolide radical	²A₂	C_2v
1139	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1140	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1141	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1142	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1143	C₄H₅N	Pyrrole	¹A₁	C_2v
1144	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1145	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1146	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1147	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1148	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1149	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1150	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1151	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1152	B₂O₃	diboron trioxide
1153	B₂O₃	diboron trioxide
1154	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1155	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1156	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1157	HOONO₂	peroxy nitric acid	¹A	C₁
1158	HSO₄^-	bisulfate anion	¹A^'	C_s
1159	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1160	CHOCOOH	oxo acetic acid	¹A^'	C_s
1161	CHOOCHO	diformyl ether
1162	H₂SeO₄	Selenic acid	¹A	C₂
1163	C₃H₃NO	Isoxazole	¹A^'	C_s
1164	C₃H₃NO	Oxazole	¹A^'	C_s
1165	C₃H₃NS	Thiazole
1166	H₃PO₄	Phosphoric Acid	¹A	C₃
1167	C₄H₄O	Furan	¹A₁	C₂
1168	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1169	C₄H₄Se	selenophene
1170	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1171	HOCHCCHOH	allenediol	¹A	C₂
1172	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1173	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1174	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1175	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1176	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1177	CH₂CHSCHCH₂	Divinyl sulfide
1178	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1179	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1180	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1181	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1182	C₄H₁₀O	1-Butanol	¹A^'	C_s
1183	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1184	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1185	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1186	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1187	C₄H₉SH	1-Butanethiol
1188	ClONO₂	Chlorine nitrate	¹A^'	C_s
1189	BrONO₂	Bromine nitrate	¹A^'	C_s
1190	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1191	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1192	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1193	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1194	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1195	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1196	CCl₄	Carbon tetrachloride	¹A₁	T_d
1197	CBrCl₂F	bromodichlorofluoromethane
1198	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1199	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1200	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1201	CBr₂ClF	dibromochlorofluoromethane
1202	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1203	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1204	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1205	CBr₄	Carbon tetrabromide	¹A₁	T_d
1206	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1207	GeBr₄	Germanium tetrabromide
1208	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1209	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1210	SeF₄	Selenium tetrafluoride
1211	SCl₄	Sulfur tetrachloride
1212	HClO₄	perchloric acid	¹A	C_s
1213	CF₃OH	trifluoromethanol	¹A^'	C_s
1214	CH₂ClCCCl	1,3-dichloropropyne
1215	CHCl₂CCH	3,3-dichloropropyne
1216	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1217	CHCl₂CHO	dichloroacetaldehyde
1218	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1219	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1220	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1221	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1222	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1223	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1224	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1225	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1226	CH₂FCH₂CH₂F	1,3-difluoropropane
1227	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1228	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1229	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1230	C₂H₂N₂O	Furazan
1231	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1232	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1233	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1234	C₆H₅^-	phenyl anion	¹A₁	C_2v
1235	C₆H₆	Prismane
1236	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1237	C₆H₆	Benzene	¹A_1g	D_6h
1238	C₆H₆	Benzvalene	¹A₁	C_2v
1239	C₆H₆	Dewar Benzene
1240	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1241	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1242	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1243	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1244	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1245	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1246	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1247	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1248	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1249	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1250	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1251	C₆H₁₂	hex-1-ene	¹A^'	C_s
1252	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1253	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1254	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1255	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1256	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1257	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1258	C₃H₂O₃	vinylene carbonate
1259	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1260	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1261	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1262	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1263	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1264	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1265	C₅H₆O	2H-Pyran
1266	C₅H₆O	2-methylfuran	¹A^'	C_s
1267	C₅H₆O	3-Methylfuran	¹A^'	C_s
1268	C₅H₆O	Pentadienal
1269	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1270	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1271	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1272	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1273	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1274	C₃H₇ONO	Propyl nitrite	¹A	C₁
1275	C₅H₈O	Cyclopentanone	¹A	C₂
1276	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1277	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1278	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1279	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1280	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1281	C₄F₂	difluorobutadiyne
1282	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1283	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1284	C₂ClF₃	Ethene, chlorotrifluoro-
1285	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1286	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1287	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1288	C₂Br₄	tetrabromoethene
1289	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1290	SiF₅^-	silicon pentafluoride anion
1291	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1292	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1293	SF₅	Sulfur pentafluoride	²A₁	C_4v
1294	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1295	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1296	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1297	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1298	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1299	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1300	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1301	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1302	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1303	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1304	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1305	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1306	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1307	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1308	C₄H₈O₂	Butanoic acid	¹A	C₁
1309	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1310	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1311	C₇H₁₂	Norbornane	¹A₁	C_2v
1312	C₇H₁₄	cycloheptane	¹A	C₂
1313	CH(CN)₃	tricyanomethane
1314	HN=C=C(CN)₂	Dicyanoketenimine
1315	C₆H₁₅N	triethylamine	¹A	C₃
1316	C₅H₄O₂	furfural	¹A^'	OCCO cis
1317	C₅H₄O₂	furfural	¹A^'	OCCO trans
1318	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1319	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1320	C₅H₈O₂	Acetylacetone	¹A	C₂
1321	C₇H₁₀	Norbornene
1322	C₆H₁₂O	Oxepane
1323	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1324	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1325	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1326	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1327	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1328	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1329	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1330	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1331	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1332	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1333	C₈H₆	Calicene	¹A₁	C_2v
1334	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1335	C₈H₆	Pentalene	¹A_g	C_2h
1336	C₈H₈	cubane	¹A_1G	O_h
1337	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1338	C₈H₁₆	cyclooctane	¹A₁	D_4d
1339	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1340	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1341	S₄N₄	Tetrasulfur tetranitride
1342	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1343	C₅H₉NO₂	Proline	¹A	C₁
1344	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1345	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1346	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1347	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1348	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1349	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1350	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1351	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1352	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1353	C₆H₄Cl₂	1,4-dichlorobenzene
1354	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1355	C₉H₈	Indene	¹A^'	C_s
1356	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1357	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1358	C₉H₂₀	Nonane	¹A₁	C_2v
1359	C(CN)₄	tetracyanomethane	¹A₁	T_d
1360	C₅H₄N₄	purine	¹A	C_s
1361	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1362	CH₃COC₆H₅	acetophenone	¹A	C₁
1363	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1364	C₃F₆	hexafluoropropene
1365	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1366	C₈H₁₈O	1-Octanol
1367	C₁₀H₈	Azulene	¹A₁	C_2v
1368	C₁₀H₈	naphthalene	¹A_g	D_2h
1369	C₁₀H₁₀	bullvalene
1370	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1371	C₁₀H₂₂	Decane	¹A_G	C_2h
1372	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1373	C₄F₆	perfluorobutadiene	¹A	C₂
1374	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1375	C₁₂H₈	biphenylene	¹A_g	D_2h
1376	C₁₂H₁₀	Heptalene	¹A	C₂
1377	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1378	S₂F₁₀	disulphur decafluoride
1379	C₁₃H₁₀	Fluorene
1380	C₁₄H₁₄	Bibenzyl	¹A	C₂
1381	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1382	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1383	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1384	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1385	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1386	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 anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	TeH	Telluryl radical	teh
85	D₂S	Hydrogen sulfide-d2	d2s
86	H₂Te	Hydrogen Telluride	h2te
87	Mn	Manganese atom	mn
88	I	Iodine atom	iodine
89	I^-	Iodine atom anion	iodine-
90	I⁺	Iodine atom cation	iodine+
91	DF	Hydrofluoric acid-d	df
92	DCl	Hydrochloric acid-d	dcl
93	HI	Hydrogen iodide	hi
94	HI⁺	Hydrogen iodide cation	hi+
95	H₂F⁺	dihydrogen fluoride cation	h2f+
96	H₂I⁺	Iodonium	h2i+
97	Ne^-	Neon atom anion	ne-
98	Ar^-	Argon atom anion	ar-
99	Ar⁺	Argon atom cation	ar+
100	Fe	Iron atom	fe
101	Xe	Xenon atom	xe
102	NeH⁺	neon hydrogen cation	neh+
103	XeH⁺	Xenon, protonated	xeh+
104	Co	Cobalt atom	cobalt
105	Ni	Nickel atom	ni
106	Li₂^-	lithium diatomic anion	li2-
107	Li₂⁺	lithium diatomic cation	li2+
108	NaLi^-	lithium sodium anion	lina-
109	NaLi⁺	lithium sodium cation	lina+
110	Cu₂	Copper diatomic	cu2
111	Be₂^-	Beryllium diatomic anion	be2-
112	Be₂⁺	Beryllium diatomic cation	be2+
113	Mg₂^-	magnesium diatomic anion	mg2-
114	Mg₂⁺	magnesium diatomic cation	mg2+
115	B₂^-	Boron diatomic anion	b2-
116	Al₂	Aluminum diatomic	al2
117	Al₂^-	aluminum diatomic anion	al2-
118	Al₂⁺	aluminum diatomic cation	al2+
119	BC^-	boron monocarbide anion	bc-
120	BC⁺	boron monocarbide cation	bc+
121	C₂^-	carbon diatomic anion	c2-
122	SiC^-	silicon monocarbide anion	sic-
123	SiC⁺	silicon monocarbide cation	sic+
124	Si₂	Silicon diatomic	si2
125	Si₂^-	silcon diatomic anion	si2-
126	Si₂⁺	silcon diatomic cation	si2+
127	C₂H⁺	Ethynyl cation	c2h+
128	ZnCH₂	Zinc methylene	znch2
129	CCH₂	vinylidene	vinylidene
130	CuCH₃	monomethyl copper	cuch3
131	ZnCH₃	Zinc monomethyl	znch3
132	CH₃CH	methylmethylene	ch3ch
133	CH₂SiH₂	silaethylene	ch2sih2
134	C₂H₅⁺	Ethyl cation	c2h5+
135	CH₃SiH₃	methyl silane	ch3sih3
136	LiN⁺	Lithium Nitride cation	lin+
137	BeN^-	Beryllium mononitride anion	ben-
138	BN^-	boron nitride anion	bn-
139	AlN^-	aluminum mononitride anion	aln-
140	AlN⁺	aluminum mononitride cation	aln+
141	BN⁺	boron nitride cation	bn+
142	AlN	Aluminum nitride	aln
143	CN⁺	Cyano cation	cn+
144	CP	Carbon monophosphide	cp
145	CP^-	carbon monophosphide anion	cp-
146	CP⁺	carbon monophosphide cation	cp+
147	SiN	Silicon nitride	sin
148	SiN^-	silicon mononitride anion	sin-
149	SiN⁺	silicon mononitride cation	sin+
150	SiP^-	Silicon monophosphide anion	sip-
151	SiP⁺	Silicon monophosphide cation	sip+
152	TiN	Titanium mononitride	tin
153	PN^-	phosphorus nitride anion	pn-
154	PN⁺	phosphorus nitride cation	pn+
155	P₂^-	phosphorus diatomic anion	p2-
156	P₂⁺	phosphorus diatomic cation	p2+
157	SbN	Antimony nitride	sbn
158	As₂	Arsenic diatomic	as2
159	HNB	hydrogen nitrogen boron	hnb
160	HCN^-	Hydrogen cyanide anion	hcn-
161	NNH	Dinitrogen monohydride	nnh
162	HPO	Hydrogen phosphorus oxide	hpo
163	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
164	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
165	H₂CN⁺	hydrocyanonium cation	h2cn+
166	HCNH⁺	N-protonated HCN	hcnh+
167	P₂H₄	Diphosphine	p2h4
168	CH₃NH₃⁺	protonated methylamine	ch3nh3+
169	LiO^-	lithium oxide anion	lio-
170	LiO⁺	lithium oxide cation	lio+
171	NaO^-	sodium oxide anion	nao-
172	NaO⁺	sodium oxide cation	nao+
173	CuO	Copper Monoxide	cuo
174	BeO^-	Beryllium monoxide anion	beo-
175	BeS	beryllium sulfide	bes
176	MgO	magnesium oxide	mgo
177	MgO^-	magnesium oxide anion	mgo-
178	MgO⁺	magnesium oxide cation	mgo+
179	MgS	magnesium sulfide	mgs
180	MgS^-	magnesium sulfide anion	mgs-
181	MgS⁺	magnesium sulfide cation	mgs+
182	ZnO	zinc monoxide	zno
183	ZnS	Zinc sulfide	zns
184	BeS^-	Beryllium monosulfide anion	bes-
185	BeS⁺	Beryllium monosulfide cation	bes+
186	BO^-	boron monoxide anion	bo-
187	AlO	Aluminum monoxide	alo
188	AlO^-	Aluminum monoxide anion	alo-
189	AlO⁺	aluminum monoxide cation	alo+
190	BS	boron sulfide	bs
191	BS^-	boron monosulfide anion	bs-
192	BS⁺	boron monosulfide cation	bs+
193	AlS	Aluminum sulfide	als
194	AlS^-	aluminum monosulfide anion	als-
195	AlS⁺	aluminum monosulfide cation	als+
196	BO⁺	boron monoxide cation	bo+
197	CS^-	carbon monosulfide anion	cs-
198	CS⁺	carbon monosulfide cation	cs+
199	SiO^-	silicon monoxide anion	sio-
200	SiO⁺	silicon monoxide cation	sio+
201	SiS^-	silicon monosulfide anion	sis-
202	SiS⁺	silicon monosulfide cation	sis+
203	CSe^-	Carbon monoselenide anion	cse-
204	CSe⁺	Carbon monoselenide cation	cse+
205	NS⁺	nitrogen sulfide cation	ns+
206	PO^-	phosphorus monoxide anion	po-
207	PO⁺	phosphorus monoxide cation	po+
208	PS^-	phosphorus monosulfide anion	ps-
209	PS⁺	phosphorus monosulfide cation	ps+
210	AsO	Arsenic monoxide	aso
211	SO^-	sulfur monoxide anion	so-
212	S₂^-	sulfur diatomic anion	s2-
213	S₂⁺	sulfur diatomic cation	s2+
214	SeO^-	selenium monoxide anion	seo-
215	SeO⁺	selenium monoxide cation	seo+
216	SeS	Selenium monosulfide	ses
217	SeS^-	selenium monosulfide anion	ses-
218	SeS⁺	selenium monosulfide cation	ses+
219	TeO	Tellurium monoxide	teo
220	Se₂^-	selenium diatomic anion	se2-
221	Se₂⁺	selenium diatomic cation	se2+
222	Te₂	Tellurium diatomic	te2
223	NaOH	sodium hydroxide	naoh
224	MgOH	magnesium hydroxide	mgoh
225	CaOH	Calcium monohydroxide	caoh
226	HCS	Thioformyl radical	hcs
227	HCS^-	Thioformyl anion	hcs-
228	HCS⁺	Thioformyl cation	hcs+
229	HNO^-	Nitrosyl hydride anion	hno-
230	HNS	Sulfur imide	hns
231	HO₂^-	Hydroperoxy anion	ho2-
232	CH₃O	Methoxy radical	ch3o
233	CH₃S	thiomethoxy	ch3s
234	H₂ONH₃	Water Ammonia Dimer	h2onh3
235	LiCl^-	lithium chloride anion	licl-
236	LiCl⁺	lithium chloride cation	licl+
237	NaF^-	sodium fluoride anion	naf-
238	KF	Potassium Fluoride	kf
239	NaCl^-	sodium chloride anion	nacl-
240	NaCl⁺	sodium chloride cation	nacl+
241	KCl	Potassium Chloride	kcl
242	CuF	Copper monofluoride	cuf
243	LiBr^-	lithium bromide anion	libr-
244	LiBr⁺	lithium bromide cation	libr+
245	CuCl	Copper monochloride	cucl
246	NaBr	Sodium Bromide	nabr
247	NaBr^-	sodium bromide anion	nabr-
248	NaBr⁺	sodium bromide cation	nabr+
249	KBr	Potassium Bromide	kbr
250	LiI	Lithium Iodide	lii
251	NaI	Sodium Iodide	nai
252	KI	Potassium Iodide	ki
253	LiF^-	lithium fluoride anion	lif-
254	BeF	Beryllium monofluoride	bef
255	BeF⁺	Beryllium monofluoride cation	bef+
256	BeCl	beryllium monochloride	becl
257	MgF	Magnesium monofluoride	mgf
258	MgF^-	magnesium fluoride anion	mgf-
259	CaF	Calcium monofluoride	caf
260	MgCl	magnesium monochloride	mgcl
261	MgCl^-	magnesium monochloride anion	mgcl-
262	MgCl⁺	magnesium monochloride cation	mgcl+
263	CaCl	calcium monochloride	cacl
264	ZnF^-	Zinc monofluoride anion	znf-
265	ZnF⁺	Zinc monofluoride cation	znf+
266	ZnCl	Zinc monochloride	zncl
267	BeCl^-	beryllium monochloride anion	becl-
268	BeCl⁺	beryllium monochloride cation	becl+
269	BF^-	Boron monofluoride anion	bf-
270	BF⁺	Boron monofluoride cation	bf+
271	AlF^-	Aluminum monofluoride anion	alf-
272	AlF⁺	Aluminum monofluoride cation	alf+
273	BCl	boron monochloride	bcl
274	BCl^-	boron monochloride anion	bcl-
275	BCl⁺	boron monochloride cation	bcl+
276	AlCl^-	aluminum monochloride anion	alcl-
277	AlCl⁺	aluminum monochloride cation	alcl+
278	AlI	Aluminum monoiodide	ali
279	CF^-	carbon monofluoride anion	cf-
280	CF⁺	carbon monofluoride cation	cf+
281	CCl	carbon monochloride	ccl
282	CCl^-	carbon monochloride anion	ccl-
283	CCl⁺	carbon monochloride cation	ccl+
284	SiCl^-	silicon monochloride anion	sicl-
285	SiCl⁺	silicon monochloride cation	sicl+
286	NF	nitrogen fluoride	nf
287	NF^-	nitrogen monofluorine anion	nf-
288	NF⁺	nitrogen monofluoirde cation	nf+
289	NCl^-	nitrogen monochloride anion	ncl-
290	NCl⁺	nitrogen monochloride cation	ncl+
291	PF	phosphorus monofluoride	pf
292	PF^-	phosphorus monofluoride anion	pf-
293	PF⁺	phosphorus monofluoride cation	pf+
294	PCl	phosphorus chloride	pcl
295	PCl^-	phosphorus monochloride anion	pcl-
296	PCl⁺	phosphorus monochloride cation	pcl+
297	SbF	Antimony monofluoride	sbf
298	SbCl	Antimony monochloride	sbcl
299	FO^-	flourine oxide anion	fo-
300	FO⁺	fluorine monoxide cation	fo+
301	ClO^-	chlorine monoxide anion	clo-
302	SF^-	sulfur monofluoride anion	sf-
303	SCl^-	sulfur monochloride anion	scl-
304	IO	Iodine monoxide	io
305	ClF^-	clorine monofluoride anion	clf-
306	BrF^-	bromine fluoride anion	brf-
307	BrF⁺	bromine fluoride cation	brf+
308	BrCl^-	bromine chloride anion	brcl-
309	BrCl⁺	bromine chloride cation	brcl+
310	IF	Iodine monofluoride	if
311	ICl	Iodine monochloride	icl
312	IBr	Iodine monobromide	ibr
313	I₂	Iodine diatomic	i2
314	I₂⁺	Iodine diatomic cation	i2+
315	DOCl	Hypochlorous acid-d	docl
316	HOI	Hypoiodous acid	hoi
317	FHF	Hydrogen difluoride	fhf
318	NH₂F	monofluoroamine	nh2f
319	H₂F₂	Hydrogen fluoride dimer	h2f2
320	CH₃I	methyl iodide	ch3i
321	SiH₃I	Silyl Iodide	sih3i
322	C₃⁺	carbon trimer cation	c3+
323	C₃H₃	Propargyl radical	propargyl
324	C₃H₃^-	Propargyl anion	c3h3-
325	C₃H₃⁺	cyclopropenyl cation	cpr+
326	C₃H₃⁺	Propargyl cation	c3h3+
327	Zn(CH₃)₂	dimethyl zinc	dmz
328	CuCN	Copper cyanide	cucn
329	N₃^-	azide anion	n3-
330	HCNN	diazomethyl radical	hcnn
331	CH₂N₂	diazirine	ch2n2
332	CH₂NN	diazomethane	ch2nn
333	NHCHNH₂	aminomethanimine	cn2h4
334	C₂H₅N	Aziridine	c2h5n
335	CH₂CHNH₂	aminoethene	aminoethene
336	CH₂NCH₃	N-methylmethanimine	nmm
337	NH₂BHNH₂	diaminoborane	nh2bhnh2
338	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
339	CNO^-	fulminate	cno-
340	NCO^-	cyanate	nco-
341	SCN	thiocyanato radical	scn
342	SCN^-	thiocyanide anion	scn-
343	BO₂	Boron dioxide	bo2
344	BO₂^-	Boron dioxide anion	bo2-
345	BO₂⁺	Boron dioxide cation	bo2+
346	N₂O⁺	Nitrous oxide cation	n2o+
347	CO₂^-	Carbon dioxide anion	co2-
348	OCS⁺	Carbonyl sulfide cation	cos+
349	SiO₂	silicon dioxide	sio2
350	CS₂⁺	Carbon disulfide cation	cs2+
351	SCTe	Carbon sulfide Telluride	scte
352	NO₂^-	Nitrogen dioxide anion	no2-
353	PO₂	Phosphorus dioxide	po2
354	PO₂^-	Phosphorus dioxide anion	po2-
355	PO₂⁺	Phosphorus dioxide cation	po2+
356	O₃^-	Ozone anion	o3-
357	O₃⁺	Ozone cation	o3+
358	SO₂^-	Sulfur dioxide anion	so2-
359	SO₂⁺	Sulfur dioxide cation	so2+
360	TeO₂	Tellurium Dioxide	teo2
361	CS₂H⁺	Carbon disulfide, protonated	cs2h+
362	HNCO	Isocyanic acid	hnco
363	HOCN	cyanic acid	hocn
364	HCO₂^-	formate anion	hco2-
365	HNNO	nitrosoazane	hnno
366	HOCO⁺	Hydrocarboxyl cation	hoco+
367	HNO₂	Nitrous acid	hno2
368	HNO₂⁺	nitrous acid cation	hno2+
369	CH₂CO⁺	Ketene cation	ch2co+
370	HCCOH	ethynol	hccoh
371	CH₂CHO	Vinyloxy radical	ch2cho
372	CH₃CO	Acetyl radical	ch3co
373	CH₃CO^-	Acetyl anion	ch3co-
374	CH₃CO⁺	acetyl cation	ch3co+
375	CH₂OOH	CH2OOH radical	ch2ooh
376	CH₃OO	methylperoxy radical	ch3oo
377	CH₃OO^-	methylperoxy anion	ch3oo-
378	CH₃OO⁺	methylperoxy cation	ch3oo+
379	CH₂CHOH	ethenol	ch2choh
380	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
381	CH₃OOH	Methyl peroxide	ch3ooh
382	H₂OH₂CO	water formaldehyde dimer	h2oh2co
383	CH₃OHH₂O	methanol water dimer	ch3ohh2o
384	H₂OCH₃OH	water methanol dimer	h2och3oh
385	ZnF₂	Zinc difluoride	znf2
386	ICN	Cyanogen iodide	icn
387	MgCl₂	Magnesium dichloride	mgcl2
388	ZnCl₂	Zinc dichloride	zncl2
389	CaF₂	Calcium difluoride	caf2
390	BrNO	Nitrosyl bromide	brno
391	INO	Nitrosyl iodide	ino
392	CF₂^-	Difluoromethylene anion	cf2-
393	CF₂⁺	Difluoromethylene cation	cf2+
394	CCl₂	dichloromethylene	ccl2
395	CCl₂^-	dichloromethylene anion	ccl2-
396	CCl₂⁺	dichloromethylene cation	ccl2+
397	SiCl₂	Dichlorosilylene	sicl2
398	FOO	Dioxygen monofluoride radical	foo
399	ClOO	chloroperoxy radical	cloo
400	ClOO⁺	chloroperoxy cation	cloo+
401	OClO⁺	Chlorine dioxide cation	oclo+
402	ClS₂	Sulfur chloride	cls2
403	NF₂	Difluoroamino radical	nf2
404	NF₂⁺	Difluoroamino cation	nf2+
405	SF₂⁺	sulfur difluoride cation	sf2+
406	Cl₂O	Dichlorine monoxide	cl2o
407	BrOCl	Bromine hypochlorite	brocl
408	BrOBr	Bromine oxide	brobr
409	I₃^-	triiodide	i3-
410	HCCF⁺	fluoroacetylene cation	hccf+
411	COHCl	Formyl chloride	cohcl
412	COHBr	Formyl bromide	cohbr
413	BHF₂	Difluoroborane	bhf2
414	BHCl₂	Borane, dichloro-	bhcl2
415	HOClO	Chlorous acid	hoclo
416	CH₂FI	fluoroiodomethane	ch2fi
417	CH₂ClI	chloroiodomethane	ch2cli
418	CH₂BrI	bromoiodomethane	ch2bri
419	CH₂I₂	Diiodomethane	ch2i2
420	CH₂CHF⁺	fluoroethene cation	ch2chf+
421	C₂H₃I	Vinyl iodide	c2h3i
422	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
423	C₂H₅I	Ethyl iodide	c2h5i
424	XeF₂	Xenon difluoride	xef2
425	C₄⁺	Carbon tetramer cation	c4+
426	H₂CCCCH₂	Butatriene	h2cccch2
427	CH₃CCCH₃	2-Butyne	c503173
428	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
429	B(CH₃)₃	trimethylborane	bme3
430	Al(CH₃)₃	trimethyl aluminum	tma
431	C(CH₃)₃	Tert-butyl radical	tbutyl
432	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
433	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
434	SiH(CH₃)₃	trimethylsilane	trimsi
435	C₂N₂⁺	Cyanogen cation	c2n2+
436	P₄	Phosphorus tetramer	p4
437	C₃H₇N	Azetidine	azet
438	C₂H₈N₂	Ethylenediamine	ethdiam
439	CH₃NHNHCH₃	dimethyl hydrazine	dmh
440	As(CH₃)₃	trimethyl arsine	tmas
441	Li₂O₂	dilithium dioxide	li2o2
442	Na₂O₂	disodium dioxide	na2o2
443	B₂O₂	Diboron dioxide	b2o2
444	CO₃	Carbon trioxide	co3
445	CO₃^--	carbonate	co3--
446	NO₃	Nitrogen trioxide	no3
447	SO₃^-	Sulfur trioxide anion	so3-
448	SO₃⁺	Sulfur trioxide cation	so3+
449	TeO₃	Tellurium trioxide	teo3
450	HCO₃^-	bicarbonate anion	hco3-
451	C₂H₂CO	cyclopropenone	c2h2co
452	HCCCHO	2-propynal	hcccho
453	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
454	H₂CS₃	thiocarbonic acid	h2cs3
455	CH₃COO^-	acetate anion	ch3coo-
456	H₃BO₃	Boric acid	h3bo3
457	C₃H₄O	2-Propyn-1-ol	c107197
458	C₃H₄O	allenol	c9000071
459	C₃H₄O	Methylketene	c6004440
460	NH₂CONH₂⁺	Urea cation	urea+
461	NH₂CSNH₂	Thiourea	thiourea
462	C₂H₄O₂	1,3-dioxetane	c2h4o2
463	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
464	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
465	HCOOHH₂O	Formic acid water dimer	hcoohh2o
466	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
467	C₂H₆O₂	1,2-Ethanediol	ethdiol
468	CH₃OOCH₃	dimethylperoxide	dmp
469	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
470	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
471	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
472	C₃H₇SH	1-Propanethiol	prsh
473	CH₃CHSHCH₃	2-Propanethiol	isoprsh
474	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
475	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
476	Na₂F₂	Sodium Fluoride Dimer	na2f2
477	Na₂Cl₂	Disodium dichloride	na2cl2
478	C₂F₂	difluoroacetylene	c2f2
479	C₂Cl₂	dichloroacetylene	c2cl2
480	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
481	BrONO	Bromine nitrite	brono
482	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
483	COFCl	Carbonic chloride fluoride	cofcl
484	COBr₂	Carbonic dibromide	cobr2
485	BF₃^-	Borane, trifluoro- anion	bf3-
486	AlF₂Cl	Aluminum chloride difluoride	alclf2
487	AlFCl₂	Aluminum dichloride fluoride	alcl2f
488	AlCl₃	Aluminum trichloride	alcl3
489	AlBr₃	Aluminum Bromide	albr3
490	ClO₃	Chlorine trioxide	clo3
491	ClO₃^-	chlorate anion	clo3-
492	BrO₃^-	Bromate anion	bro3-
493	CF₃	Trifluoromethyl radical	cf3
494	CCl₃	Trichloromethyl radical	ccl3
495	CCl₃^-	Trichloromethyl anion	ccl3-
496	CCl₃⁺	Trichloromethyl cation	ccl3+
497	SiCl₃	trichlorosilyl radical	sicl3
498	SiCl₃⁺	trichlorosilyl cation	sicl3+
499	FSSF	Difluorodisulfane	fssf
500	S₂F₂	Thio-thionyl fluoride	s2f2
501	SeOCl₂	selenium oxychloride	seocl2
502	NF₃^-	Nitrogen trifluoride anion	nf3-
503	NF₃⁺	Nitrogen trifluoride cation	nf3+
504	SbF₃	Antimony Trifluoride	sbf3
505	SbCl₃	Antimony Trichloride	sbcl3
506	AsBr₃	Arsenic tribromide	asbr3
507	NI₃	Nitrogen triiodide	ni3
508	PI₃	Phosphorus triiodide	pi3
509	ClSSCl	Disulfur dichloride	s2cl2
510	BrF₃	Bromine trifluoride	brf3
511	IF₃	iodone trifluoride	if3
512	CHF₂Cl	difluorochloromethane	chf2cl
513	CHF₂I	difluoroiodomethane	chf2i
514	CHFClI	fluorochloroiodomethane	chfcli
515	CHCl₂I	dichloroiodomethane	chcl2i
516	CHClBr₂	Methane, dibromochloro-	chclbr2
517	CHI₃	Iodoform	chi3
518	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
519	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
520	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
521	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
522	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
523	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
524	CH₂CFCH₃	2-fluoropropene	2fpro
525	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
526	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
527	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
528	C₅H₅^-	cylopentadienyl anion	c5h5-
529	C₅H₆	1,3-Cyclopentadiene	c542927
530	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
531	C₅H₆	3-Penten-1-yne, (E)-	c2004695
532	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
533	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
534	C₅H₆	Cyclopropylacetylene	c6746947
535	C₅H₇	1,3-pentadienyl radical	pdyl
536	C₅H₇	cyclopentenyl radical	cpyl
537	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
538	C₅H₈	1,2-Pentadiene	c591957
539	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
540	C₅H₈	1,3-Pentadiene, (E)-	c2004708
541	C₅H₈	1,4-Pentadiene	c591935
542	C₅H₈	2,3-Pentadiene	c591968
543	C₅H₈	Cyclobutane, methylene-	c1120565
544	C₅H₈	Cyclopentene	c142290
545	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
546	C₅H₁₀	1-Butene, 2-methyl-	c563462
547	C₅H₁₀	2-Butene, 2-methyl-	c513359
548	C₅H₁₀	2-Pentene, (E)-	c646048
549	C₅H₁₀	2-Pentene, (Z)-	c627203
550	C₅H₁₀	Cyclopentane	c287923
551	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
552	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
553	C₅H₁₂	Butane, 2-methyl-	buta2
554	C₅H₁₂	Pentane	pentane
555	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
556	Si(CH₃)₄	tetramethylsilane	tms
557	N₂O₃	Dinitrogen trioxide	n2o3
558	C₃H₂N₂	Malononitrile	c3h2n2
559	C₂H₃N₃	1H-1,2,4-Triazole	c288880
560	C₃H₄N₂	1H-Pyrazole	1hpyraz
561	C₄H₅N	(E)-2-Butenenitrile	c627269
562	C₄H₅N	(Z)-2-Butenenitrile	c1190767
563	C₄H₅N	2H-pyrrole	pyrrole2
564	C₄H₅N	3H-pyrrole	pyrrole3
565	C₄H₅N	Cyclopropanecarbonitrile	c5500210
566	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
567	C₃H₆N₂	3-Aminopropionitrile	c151188
568	C₅H₈	Bicyclo[2.1.0]pentane	c185944
569	C₅H₈	Spiropentane	c157404
570	C₄H₉N	Cyclobutylamine	cbam
571	C₄H₉N	Pyrrolidine	pyrrolidine
572	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
573	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
574	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
575	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
576	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
577	C₃O₂⁺	Carbon suboxide cation	c3o2+
578	CaCO₃	Calcium Carbonate	caco3
579	PO₄^---	phosphate	po4---
580	SO₄^--	sulfate	so4--
581	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
582	H₂SO₄	Sulfuric acid	h2so4
583	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
584	CH₃NO₃	Methyl nitrate	ch3no3
585	C₄H₄O⁺	Furan cation	furan+
586	C₄H₄S	Thiophene	furans
587	C₃H₄O₂	β–Propiolactone	beta
588	C₃H₄O₂	2-Propenoic acid	propenoic2
589	C₃H₄O₂	propanedial	propanedial
590	C₃H₄O₂	propenalol	propenalol
591	C₂H₄O₃	trioxolane124	triox
592	HOCH₂COOH	Hydroxyacetic acid	hac
593	CH₂CHCONH₂	Acrylamide	c79061
594	CH₅N₃S	Hydrazinecarbothioamide	c79196
595	H₂NCH₂COOH	Glycine	glycine
596	C₄H₆O	cis-2-butenal	butenal2c
597	C₄H₆O	Cyclobutanone	cbutone
598	C₄H₆O	Furan, 2,3-dihydro-	furan23h
599	C₄H₆O	Furan, 2,5-dihydro-	furan25h
600	CHOCHCHCH₃	2-Butenal	butenal2
601	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
602	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
603	C₂H₆N₂O	Urea, methyl-	c598505
604	C₃H₆O₂	1,3-Dioxolane	dioxolane
605	CH₃COOCH₃	methyl acetate	aame
606	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
607	C₃H₇NO	dimethylformamide	dmf
608	C₃H₇NO	Propanamide	propanam
609	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
610	C₄H₈O	Cyclobutanol	c2919235
611	C₄H₈O	Furan, tetrahydro-	thf
612	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
613	CH₃COCH₂CH₃	2-Butanone	buta2one
614	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
615	CHOCH₂CH₂CH₃	Butanal	butanal
616	C₃H₈O₂	1,3-Propanediol	c504632
617	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
618	C₃H₈O₂	Methane, dimethoxy-	c109875
619	C₃H₈O₂	Propylene glycol	c57556
620	C₃H₈S₂	1,3-Propanedithiol	c109808
621	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
622	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
623	C₄H₁₀O	Propane, 2-methoxy-	c598538
624	C₄H₁₀O⁺	1-Butanol cation	butanol1+
625	C₂H₅SC₂H₅	Diethyl sulfide	etset
626	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
627	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
628	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
629	FNO₃	Fluorine nitrate	fno3
630	TiCl₄	Titanium tetrachloride	ticl4
631	ClO₄^-	perchlorate anion	clo4-
632	BF₄^-	tetrafluoroboron anion	bf4-
633	ClFO₃	Perchloryl fluoride	clfo3
634	SO₂Cl₂	Sulfuryl chloride	so2cl2
635	F₃NO	Nitrogen trifluoride oxide	f3no
636	F₃PO	Phosphoryl fluoride	pf3o
637	Cl₃PO	Phosphoryl chloride	pcl3o
638	CF₄	Carbon tetrafluoride	cf4
639	SiF₄	Silicon tetrafluoride	sif4
640	CFCl₃	Trichloromonofluoromethane	cfcl3
641	CCl₄⁺	Carbon tetrachloride cation	ccl4+
642	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
643	SiCl₄	Silane, tetrachloro-	sicl4
644	CF₃I	trifluoroiodomethane	cf3i
645	CCl₃I	trichloroiodomethane	ccl3i
646	CFClBrI	fluorochlorobromoiodomethane	cfclbri
647	CF₂I₂	difluorodiiodomethane	cf2i2
648	CCl₂I₂	dichlorodiiodomethane	ccl2i2
649	CBr₃I	tribromoiododmethane	cbr3i
650	CI₄	tetraiodomethane	ci4
651	SiI₄	silicon tetraiodide	sii4
652	C₂HF₃	Trifluoroethylene	c2hf3
653	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
654	CHClCCl₂	Trichloroethylene	chclccl2
655	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
656	HSO₃F	Fluorosulfonic acid	hso3f
657	CHClCCHCl	1,3-dichloroallene	chclcchcl
658	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
659	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
660	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
661	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
662	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
663	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
664	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
665	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
666	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
667	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
668	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
669	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
670	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
671	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
672	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
673	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
674	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
675	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
676	C₄H₉F	1-fluorobutane	butaf1
677	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
678	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
679	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
680	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
681	XeF₄	Xenon tetrafluoride	xef4
682	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
683	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
684	C₆H₄	Benzyne	benzyne
685	C₆H₅	phenyl	phenyl
686	C₆H₆	2,4-Hexadiyne	hexadiyne
687	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
688	C₆H₆⁺	Benzene cation	c6h6+
689	C₆H₈	(E)-hexa-1,3,5-triene	c821078
690	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
691	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
692	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
693	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
694	C₆H₈	3-Methylenecyclopentene	c930267
695	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
696	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
697	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
698	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
699	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
700	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
701	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
702	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
703	C₆H₁₀	1-Hexyne	hexyne1
704	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
705	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
706	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
707	C₆H₁₀	2-Hexyne	c764352
708	C₆H₁₀	cyclohexene	cyclohexene
709	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
710	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
711	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
712	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
713	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
714	C₆H₁₂	(E)-2-Hexene	e2hexene
715	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
716	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
717	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
718	C₆H₁₂	3-methylenepentane	c760214
719	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
720	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
721	C₆H₁₂	Cyclohexane	cyclohexane
722	C₆H₁₂	Cyclopentane, methyl-	c96377
723	C₆H₁₂	Ethylcyclobutane	c4806615
724	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
725	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
726	C₆H₁₄	Hexane	hexane
727	C₆H₁₄	Pentane, 2-methyl-	penta2
728	C₆H₁₄	Pentane, 3-methyl-	penta3
729	C₄N₂	2-Butynedinitrile	c4n2
730	C₂H₂N₄	sym-tetrazine	ttz
731	C₃H₃N₃	1,3,5-Triazine	triazine135
732	CH₃N₅	5-Aminotetrazole	c4418615
733	C₄H₄N₂	1,3-Diazine	diazine13
734	C₄H₄N₂	Pyrazine	pyrazine
735	C₄H₄N₂	Pyridazine	pyridazine
736	C₄H₄N₂	Succinonitrile	c110612
737	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
738	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
739	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
740	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
741	C₅H₅N	E-2,4-pentadienenitrile	bdcn
742	C₅H₅N	Pyridine	pyridine
743	B₃N₃H₆	borazine	borazine
744	C₆H₆	Fulvene	fulvene
745	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
746	C₅H₇N	(E)-2-Pentenenitrile	c26294984
747	C₅H₇N	(E)-3-Pentenenitrile	c16529661
748	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
749	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
750	C₅H₇N	Cyclobutanecarbonitrile	c4426113
751	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
752	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
753	C₅H₉N	Pentanenitrile	c110598
754	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
755	C₅H₁₁N	Cyclopentanamine	cypentam
756	C₅H₁₁N	Piperidine	piper
757	C₄H₁₂N₂	1,2-Butanediamine	c4426486
758	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
759	Li₂CO₃	Lithium Carbonate	li2co3
760	C₂O₄^--	oxalate anion	c2o4
761	N₂O₄	Dinitrogen tetroxide	n2o4
762	C₂H₃NO₃	Oxamic acid	oxamic
763	C₄H₄O₂	2(5H)-Furanone	furanone
764	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
765	C₂H₄N₂O₂	Oxalamide	oxalamide
766	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
767	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
768	C₄H₅NO	3-Methylisoxazole	isox3m
769	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
770	C₄H₅NS	4-Methylthiazole	c693958
771	C₅H₆S	Thiophene, 2-methyl-	c554143
772	C₅H₆S	Thiophene, 3-methyl-	c616444
773	C₄H₆O₂	2,3-Butanedione	c431038
774	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
775	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
776	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
777	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
778	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
779	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
780	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
781	C₄H₆OS	Vinyl sulfoxide	c1115157
782	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
783	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
784	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
785	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
786	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
787	C₄H₇NO	2-Pyrrolidinone	c616455
788	C₄H₇NO	Methacrylamide	c79390
789	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
790	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
791	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
792	CH₃CH(NH₂)COOH	Alanine	alanine
793	CH₃NHCH₂COOH	Sarcosine	sarcosine
794	NH₂CH₂CH₂COOH	β–alanine	betaalanine
795	NH₂COOC₂H₅	Urethane	urethane
796	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
797	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
798	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
799	NH₂CONHC₂H₅	Urea, ethyl-	c625525
800	C₄H₈O₂	1,3-Dioxane	dioxan13
801	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
802	C₄H₈O₂	1,4-Dioxane	dioxan14
803	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
804	C₄H₈OS	s-Ethyl thioacetate	c625605
805	C₃H₈O₃	1,2,3-Propanetriol	glycerin
806	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
807	C₄H₉NO	Butanamide	c541355
808	C₄H₉NO	Propanamide, 2-methyl-	c563837
809	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
810	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
811	C₅H₁₀O	2-Pentanone	mpk
812	C₅H₁₀O	Cyclopentanol	c96413
813	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
814	C₅H₁₀O	Pentanal	pal
815	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
816	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
817	C₅H₁₀S	Cyclopentanethiol	c1679078
818	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
819	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
820	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
821	C₄H₁₀O₂	1,3-Butanediol	budiol13
822	C₄H₁₀O₂	1,4-Butanediol	budiol14
823	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
824	C₄H₁₀OS	Diethyl sulfoxide	c70291
825	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
826	C₄H₁₁NO	Diethylhydroxylamine	c3710847
827	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
828	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
829	C₅H₁₂O	1-Pentanol	pentanol1
830	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
831	C₅H₁₂O	2-Pentanol	peol2
832	C₅H₁₂O	3-Pentanol	pentan3ol
833	C₅H₁₂O	Butane, 1-methoxy-	meobu
834	C₅H₁₂O	Propane, 1-ethoxy-	proet
835	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
836	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
837	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
838	C₅H₁₂S	1-Pentanethiol	c110667
839	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
840	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
841	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
842	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
843	C₅H₁₂S	Ethyl propyl sulfide	c4110503
844	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
845	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
846	CF₃CN	Acetonitrile, trifluoro-	cf3cn
847	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
848	B₂F₄	Diboron tetrafluoride	b2f4
849	C₂F₄	Tetrafluoroethylene	c2f4
850	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
851	C₂FCl₃	fluorotrichloroethene	c2fcl3
852	C₂Cl₄	Tetrachloroethylene	c2cl4
853	AsF₅	Arsenic pentafluoride	asf5
854	PCl₅	Phosphorus pentachloride	pcl5
855	SbCl₅	Antimony pentachloride	sbcl5
856	BrF₅	bromine pentafluoride	brf5
857	ClF₅	chlorinepentafluoride	clf5
858	IF₅	pentafluoroiodine	if5
859	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
860	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
861	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
862	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
863	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
864	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
865	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
866	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
867	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
868	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
869	C₆H₅CH₂	benzyl radical	benzyl
870	C₆H₅CH₃	toluene	toluene
871	C₇H₈	cycloheptatriene	cht
872	C₇H₈	Norbornadiene	norbor
873	C₇H₈	Quadricyclane	qucy
874	C₇H₁₆	2-methylhexane	2mhex
875	C₇H₁₆	3-methylhexane	hex3m
876	C₇H₁₆	heptane	heptane
877	C₆H₇N	2-Methylpyridine	mp
878	C₆H₅NH₂	aniline	aniline
879	C₆H₁₃N	2-Methylpiperidine	pip2m
880	C₆H₁₃N	cyclohexanamine	cham
881	N₂O₅	Dinitrogen pentoxide	n2o5
882	C₄H₂O₃	Maleic Anhydride	malan
883	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
884	C₆H₅O	phenoxy radical	phenoxy
885	C₅H₅NO	2(1H)-Pyridinone	c72762006
886	C₅H₅NO	2(3H)-Pyridinone	c9000048
887	C₅H₅NO	2(5H)-Pyridinone	c9000037
888	C₅H₅NO	2-Pyridinol	c109104
889	C₅H₅NO	3(2H)-Pyridinone	c9000004
890	C₅H₅NO	3(4H)-Pyridinone	c9000026
891	C₅H₅NO	3(6H)-Pyridinone	c9000015
892	C₅H₅NO	3-Pyridinol	c109002
893	C₅H₅NO	4(1H)-Pryidinone	c9000060
894	C₅H₅NO	4(3H)-Pryidinone	c9000059
895	C₅H₅NO	4-Pyridinol	c626642
896	C₆H₅OH	phenol	phenol
897	C₆H₆O	2,4-Cyclohexadienone	c24599573
898	C₆H₅SH	Benzenethiol	phsh
899	C₄H₈O₂S	Sulfolane	sulfolane
900	CH(C₂H₃)₃	trivinyl methane	tvm
901	C₆H₁₀O	cyclohexanone	chexo
902	C₆H₁₂O	hexanal	c6h12o
903	F₂CCCF₂	tetrafluoroallene	pfa
904	CF₃COCl	trifluoroacetyl chloride	cf3cocl
905	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
906	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
907	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
908	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
909	C₆H₅F	Fluorobenzene	bzf
910	C₆H₅Cl	chlorobenzene	bzcl
911	C₆H₅Br	bromobenzene	bzbr
912	C₆H₅CCH	phenylacetylene	phac
913	C₆H₅CHCH₂	Styrene	styrene
914	C₈H₈	cyclooctatetraene	cot
915	C₆H₅CH₂CH₃	Ethylbenzene	etbz
916	CH₃C₆H₄CH₃	meta-xylene	mxylene
917	CH₃C₆H₄CH₃	paraxylene	pxylene
918	C₈H₁₈	Octane	c8h18
919	C₆H₅CN	phenyl cyanide	phcn
920	C₄O₄^--	squarate dianion	c4o4--
921	S₈	Octasulfur	s8
922	C₆H₄O₂	parabenzoquinone	pbq
923	C₄H₄N₂O₂	Uracil	uracil
924	C₆H₅OCH₃	Anisole	anisole
925	C₆H₁₂O₂	Methyl pivalate	c598981
926	C₆H₁₂O₂	Hexanoic acid	hexa
927	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
928	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
929	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
930	C₂F₆	hexafluoroethane	c2f6
931	IF₇	Iodine heptafluoride	if7
932	C₆H₄F₂	metadifluorobenzene	mdfb
933	C₆H₄F₂	orthodifluorobenzene	odfb
934	C₈H₇N	Indole	indole
935	C₆H₅NO₂	Nitrobenzene	c6h5no2
936	C₆H₅COOH	benzoic acid	benzo
937	C₁₀H₁₆	adamantane	adamantane
938	C₆N₄^-	tetracyanoethylene anion	tcne-
939	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
940	C₃F₈	perfluoropropane	c3f8
941	Fe(CO)₅	Iron pentacarbonyl	ipc
942	Fe(C₅H₅)₂	ferrocene	fecp2
943	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
944	C₁₂H₈	Acenaphthylene	acenaph
945	C₁₂H₁₀	biphenyl	biphenyl
946	C₆F₆	hexafluorobenzene	c6f6
947	C₁₄H₁₀	Anthracene	anth
948	C₁₄H₁₀	Phenanthrene	phenanthrene
949	C₁₈H₁₂	Tetracene	tetracene

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