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

List of which calculations are completed at CCD /aug-cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH^-	sodium hydride anion	²Σ	C_∞v
22	NaH⁺	sodium hydride cation	²Σ	C_∞v
23	CuH	Copper monohydride	¹Σ	C_∞v
24	Be	Beryllium atom	¹S	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
34	MgH⁺	magnesium monohydride cation	¹Σ	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	²Π	C_∞v
56	BH^-	boron monohydride anion	⁴Σ	C_∞v
57	BH⁺	boron monohydride cation	²Σ	C_∞v
58	AlH^-	aluminum monohydride anion	²Π	C_∞v
59	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
60	ScH	Scandium monohydride	¹Σ	C_∞v
61	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
62	GaH	Gallium monohydride	¹Σ	C_∞v
63	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
64	BH₂^-	boron dihydride anion	³B₁	C_2v
65	BH₂^-	boron dihydride anion	¹A₁	C_2v
66	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
67	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
68	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
69	BH₃	boron trihydride	¹A₁^'	D_3h
70	BH₃^-	boron trihydride anion	²A₂^"	D_3h
71	BH₃⁺	boron trihydride cation	²E^'	D_3h
72	BH₃⁺	boron trihydride cation	²B₂	C_2v
73	BH₃⁺	boron trihydride cation		C_2v
74	AlH₃	aluminum trihydride	¹A₁^'	D_3h
75	AlH₃^-	aluminum trihydride anion		C_3v
76	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
77	ScH₃	Scandium trihydride	¹A₁^'	D_3h
78	ScH₃	Scandium trihydride	¹A₁	C_3v
79	GaH₃	Gallium trihydride	¹A₁^'	D_3h
80	BH₄	borohydride	²B₂	C_2v
81	BH₄^-	borohydride anion	¹A₁	T_d
82	C	Carbon atom	³P₀	K_h
83	C	Carbon atom	³P₁	K_h
84	C^-	Carbon atom anion	²D	K_h
85	C⁺	Carbon atom cation	²P	K_h
86	Si	Silicon atom	³P	K_h
87	Si	Silicon atom	¹S	K_h
88	Si^-	Silicon atom anion	⁴S	K_h
89	Si⁺	Silicon atom cation	²P	K_h
90	Ge	Germanium atom	³P	K_h
91	Ge^-	Germanium anion	⁴S	K_h
92	Ge⁺	Germanium cation	²P	K_h
93	CH	Methylidyne	²Π_1/2	C_∞v
94	CH	Methylidyne	⁴Σ^-	C_∞v
95	CH^-	methylidyne anion	³Σ	C_∞v
96	CH⁺	Methylidyne cation	¹Σ	C_∞v
97	SiH	Silylidyne	²Π	C_∞v
98	SiH^-	silicon monohydride anion	³Σ	C_∞v
99	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
100	GeH	germylidene	²Π	C_∞v
101	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
102	CH₂	Methylene	³B₁	C_2v
103	CH₂	Methylene	³Σ_G	D_∞h
104	CH₂	Methylene	¹A₁	C_2v
105	CH₂^-	methylene anion	²B₁	C_2v
106	CH₂⁺	methylene cation	²A₁	C_2v
107	CH₂⁺	methylene cation	²Π	D_∞h
108	SiH₂	silicon dihydride	³B₁	C_2v
109	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
110	GeH₂	germylene	¹A₁	C_2v
111	GeH₂^-	germylene anion	²B₁	C_2v
112	CH₃	Methyl radical	²A₁	D_3h
113	CH₃^-	methyl anion	¹A₁	C_3v
114	CH₃⁺	methyl cation	¹A₁^'	D_3h
115	SiH₃	Silyl radical	²A₁	C_3v
116	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
117	GeH₃	Germyl radical	²A₁	C_3v
118	GeH₃⁺	germyl cation	¹A₁^'	D_3h
119	CD₄	methane-d4	¹A₁	T_d
120	CH₂D₂	methane-d2	¹A₁	C_2v
121	CH₃D	methane-d	¹A₁	C_3v
122	CH₄	Methane	¹A₁	T_d
123	CH₄^-	Methane anion	²A₁	T_d
124	CH₄⁺	Methane cation	²B₁	C_2v
125	CH₄⁺	Methane cation	²T₂	T_d
126	CH₄⁺	Methane cation	²B₂	D_2d
127	CHD₃	methane-d3	¹A₁	C_3v
128	SiH₂D₂	silane-d2
129	SiH₄	Silane	¹A₁	T_d
130	GeH₄	Germane	¹A₁	T_d
131	SiH₅⁺	Silane, protonated
132	N	Nitrogen atom	⁴S	K_h
133	N	Nitrogen atom	²D	K_h
134	N^-	Nitrogen atom anion	³S	K_h
135	N⁺	Nitrogen atom cation	³P	K_h
136	P	Phosphorus atom	⁴S	K_h
137	P^-	Phosphorus atom anion	³P	K_h
138	P⁺	Phosphorus atom cation	³P	K_h
139	V	Vanadium atom	⁴F	K_h
140	V⁺	Vanadium atom cation	⁵D	K_h
141	As	Arsenic atomic	⁴S	K_h
142	As^-	Arsenic anion	³P	K_h
143	As⁺	Arsenic cation	³P	K_h
144	NH	Imidogen	¹Σ⁺	C_∞v
145	NH^-	Imidogen anion	²Π	C_∞v
146	NH⁺	imidogen cation	²Π	C_∞v
147	PH	phosphorus monohydride	³Σ^-	C_∞v
148	PH	phosphorus monohydride	¹Δ	C_∞v
149	PH^-	phosphorus monohydride anion	²Π	C_∞v
150	PH⁺	phosphorus monohydride cation	²Π	C_∞v
151	AsH	Arsenic monohydride	³Σ	C_∞v
152	AsH	Arsenic monohydride	¹Σ	C_∞v
153	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
154	NH₂	Amino radical	²B₁	C_2v
155	NH₂^-	amino anion	¹A₁	C_2v
156	NH₂⁺	Amino cation	³B₁	C_2v
157	NH₂⁺	Amino cation	¹A₁	C_2v
158	PH₂^-	Phosphino anion	¹A₁	C_2v
159	PH₂⁺	Phosphino cation	¹A₁	C_2v
160	AsH₂	Arsenic dihydride	²A₁	C_2v
161	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
162	NH₃	Ammonia	¹A₁	C_3v
163	NH₃^-	Ammonia anion	²A₁	C_3v
164	NH₃⁺	ammonia cation	²A₂^"	D_3h
165	PH₃	Phosphine	¹A₁	C_3v
166	PH₃⁺	Phosphine cation	²A₁	C_3v
167	AsH₃	Arsine	¹A₁	C_3v
168	AsH₃⁺	Arsine cation	²A₁	C_3v
169	AsH₄⁺	Arsonium
170	NH₄	Ammonium radical
171	NH₄⁺	ammonium cation	¹A₁	T_d
172	PH₄	Phosphoranyl radical
173	PH₄⁺	phosphonium cation
174	O	Oxygen atom	³S	K_h
175	O^-	Oxygen atom anion	²P	K_h
176	O⁺	Oxygen atom cation	⁴S	K_h
177	S	Sulfur atom	³P	K_h
178	S	Sulfur atom
179	S^-	Sulfur atom anion	²P	K_h
180	S⁺	Sulfur atom cation	⁴S	K_h
181	Se	Selenium atom	³P	K_h
182	Se^-	Selenium atom anion	²P	K_h
183	Se⁺	Selenium atom cation	⁴S	K_h
184	OH	Hydroxyl radical	²Π	C_∞v
185	OH^-	hydroxide anion	¹Σ	C_∞v
186	OH⁺	hydoxyl cation	³Σ	C_∞v
187	OH⁺	hydoxyl cation	¹Σ	C_∞v
188	HS	Mercapto radical	²Π	C_∞v
189	HS^-	mercapto anion	¹Σ	C_∞v
190	HS⁺	sulfur monohydride cation	³Σ	C_∞v
191	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
192	HSe	Selenium monohydride	²Π	C_∞v
193	HSe^-	selenium monohydride anion	¹Σ	C_∞v
194	HSe⁺	selenium monohydride cation	³Σ	C_∞v
195	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
196	H₂O	Water	¹A₁	C_2v
197	H₂O^-	water anion	²A₁	C_2v
198	H₂O^-	water anion	²A^'	C_s
199	H₂O⁺	water cation	²B₁	C_2v
200	HDO	Water-d1	¹A₁	C_2v
201	H₂S	Hydrogen sulfide	¹A₁	C_2v
202	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
203	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
204	H₂Se	Hydrogen selenide	¹A₁	C_2v
205	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
206	H₃O⁺	hydronium cation	¹A₁	C_3v
207	H₃S⁺	Sulfonium cation	¹A₁	C_3v
208	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
209	F	Fluorine atom	²P	K_h
210	F^-	Fluorine atom anion	¹S	K_h
211	F⁺	Fluorine atom cation	³S	K_h
212	F⁺	Fluorine atom cation	¹D	K_h
213	Cl	Chlorine atom	²P	K_h
214	Cl^-	Chlorine atom anion	¹S	K_h
215	Cl⁺	Chlorine atom cation	³P	K_h
216	Cl⁺	Chlorine atom cation	¹D	K_h
217	Br	Bromine atom	²P	K_h
218	Br^-	Bromine atom anion	¹S	K_h
219	Br⁺	Bromine atom cation	³P	K_h
220	DF	Hydrofluoric acid-d	¹Σ	C_∞v
221	HF	Hydrogen fluoride	¹Σ	C_∞v
222	HF^-	hydrogen fluoride anion	²Σ	C_∞v
223	HF⁺	hydrogen fluoride cation	²Π	C_∞v
224	HCl	Hydrogen chloride	¹Σ	C_∞v
225	HCl^-	hydrogen chloride anion	²Σ	C_∞v
226	HCl⁺	hydrogen chloride cation	²Π	C_∞v
227	HBr	hydrogen bromide	¹Σ	C_∞v
228	HBr^-	hydrogen bromide anion	²Σ	C_∞v
229	HBr⁺	hydrogen bromide cation	²Π	C_∞v
230	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
231	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
232	Ne	Neon atom	¹S	K_h
233	Ne	Neon atom
234	Ne^-	Neon atom anion	²S	K_h
235	Ne⁺	Neon atom cation	²P	K_h
236	Ar	Argon atom	¹S	K_h
237	Ar^-	Argon atom anion	²S	K_h
238	Ar⁺	Argon atom cation	²P	K_h
239	Kr	Krypton atom	¹S	K_h
240	Kr⁺	Krypton cation	²P	K_h
241	HeLi⁺	Helium Lithium cation
242	NeH	neon hydrogen	²Σ	C_∞v
243	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
244	ArH⁺	Argon hydride cation	¹Σ	C_∞v
245	KrH⁺	Protonated Krypton	¹Σ	C_∞v
246	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
247	Li₂	Lithium diatomic	¹Σ_g	D_∞v
248	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
249	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
250	NaLi	lithium sodium	¹Σ	C_∞v
251	NaLi^-	lithium sodium anion	²Σ	C_∞v
252	NaLi⁺	lithium sodium cation	²Σ	C_∞v
253	Na₂	Sodium diatomic	¹Σ_g	D_∞h
254	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
255	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
256	LiBe	Lithium Beryllium	²Σ	C_∞v
257	LiMg	Lithium magnesium	²Σ	C_∞v
258	NaBe	Sodium Beryllium	²Σ	C_∞v
259	NaMg	Sodium Magnesium	²Σ	C_∞v
260	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
261	Be₂	Beryllium diatomic	³Π_g	D_∞h
262	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
263	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
264	BeMg	Beryllium Magnesium	¹Σ	C_∞v
265	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
266	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
267	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
268	LiB	Lithium boride	³Π	C_∞v
269	LiAl	Lithium Aluminum
270	NaAl	Sodium aluminum	¹Σ	C_∞v
271	BeB	Beryllium monoboride	²Π	C_∞v
272	B₂	Boron diatomic	³Σ_g	D_∞h
273	B₂	Boron diatomic	¹Σ_g	D_∞h
274	B₂	Boron diatomic	⁵Σ_u	D_∞h
275	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
276	B₂⁺	Boron diatomic cation	²Π	D_∞h
277	BAl	Boron Aluminum	³Σ	C_∞v
278	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
279	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
280	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
281	BGa	Boron Gallium	³Σ	C_∞v
282	AlGa	Aluminum Gallium	³Σ	C_∞v
283	AlGa	Aluminum Gallium	¹Σ	C_∞v
284	Ga₂	Gallium diatomic	³P_iu
285	HBBH	Diborane(2)	³Σ_G	D_∞h
286	LiBH₄	Lithium borohydride	¹A₁	C_3v
287	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
288	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
289	B₂H₆	Diborane	¹A_g	D_2h
290	B₂H₆⁺	Diborane cation
291	Al₂H₆	dialane	¹A_G	D_2h
292	Ga₂H₆	digallane	¹A_G	D_2h
293	LiC	Lithium Carbide	⁴Σ	C_∞v
294	BeC	Beryllium Carbide	³Σ^-	C_∞v
295	BeC	Beryllium Carbide
296	BC	boron monocarbide	⁴Σ^-	C_∞v
297	BC	boron monocarbide	²Π	C_∞v
298	BC^-	boron monocarbide anion	³Π_u	C_∞v
299	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
300	BC⁺	boron monocarbide cation	¹Σ	C_∞v
301	AlC	Aluminum carbide	⁴Σ	C_∞v
302	BSi	Boron silicide	⁴Σ	C_∞v
303	BSi	Boron silicide	²Σ	C_∞v
304	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
305	C₂	Carbon diatomic	³Π_u	D_∞h
306	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
307	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
308	C₂⁺	carbon diatomic cation	²Π	D_∞h
309	SiC	silicon monocarbide	³Σ	C_∞v
310	SiC	silicon monocarbide	¹Σ	C_∞v
311	SiC⁺	silicon monocarbide cation	²Π	C_∞v
312	Si₂	Silicon diatomic	¹Σ_g	D_∞h
313	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
314	Si₂⁺	silcon diatomic cation	²Π	D_∞h
315	GeC	Germanium monocarbide	¹Σ	C_∞v
316	GeC	Germanium monocarbide
317	SiGe	Silicon Germanium
318	Ge₂	Germanium diatomic	³Σ_g	D_∞h
319	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
320	C₂H	Ethynyl radical	²Σ	C_∞v
321	C₂H^-	Ethynyl anion	¹Σ	C_∞v
322	C₂H⁺	Ethynyl cation	³Π	C_∞v
323	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
324	C₂H₂	Acetylene	¹Σ_g	D_∞h
325	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
326	C₂H₂⁺	acetylene cation
327	CCH₂	vinylidene	³B₂	C_2v
328	H₂CC^-	vinylidene anion
329	HCCH^-	acetylene anion
330	HCCH^-	acetylene anion
331	Si₂H₂	disilyne
332	Si₂H₂	disilyne
333	Si₂H₂	disilyne
334	Si₂H₂	disilyne
335	CH₃Li	methyl lithium	¹A₁	C_3v
336	CH₂BH	methyleneborane	¹A₁	C_2v
337	C₂H₃	vinyl	²A^'	C_s
338	C₂H₃^-	vinyl anion	¹A^'	C_s
339	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
340	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
341	C₂H₄	Ethylene	¹A_g	D_2h
342	C₂H₄^-	Ethylene anion	²A_g	C_2h
343	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
344	C₂H₄⁺	Ethylene cation	²B₃	D₂
345	CH₃CH	methylmethylene	³A^"	C_s
346	Si₂H₄	Disilene
347	Si₂H₄	Disilene
348	Si₂H₄	Disilene
349	CH₃BH₂	methylborane	¹A^'	C_s
350	C₂H₅	Ethyl radical	²A^'	C_s
351	C₂H₅^-	Ethyl anion	¹A^'	C_s
352	C₂H₆	Ethane	¹A_1g	D_3d
353	C₂H₆	Ethane	¹A₁^'	D_3h
354	C₂H₆⁺	ethane cation	²B_g	C_2h
355	C₂H₆⁺	ethane cation	²A_g	C_i
356	Si₂H₆	disilane	¹E_u	D_3d
357	GeH₃CH₃	methyl germane	¹A₁	C_3v
358	C₂H₇⁺	Ethane, protonated	¹A	C₂
359	LiN	Lithium Nitride	³Σ	C_∞v
360	LiN	Lithium Nitride	¹Σ	C_∞v
361	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
362	LiP	Lithium monophosphide
363	LiP	Lithium monophosphide
364	BeN	Beryllium mononitride	⁴Σ	C_∞v
365	BeN	Beryllium mononitride	²Π	C_∞v
366	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
367	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
368	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
369	MgN	Magnesium Nitride
370	MgN	Magnesium Nitride
371	BN^-	boron nitride anion	²Σ	C_∞v
372	AlN^-	aluminum mononitride anion	²Σ	C_∞v
373	BP	Boron monophosphide	³Π	C_∞v
374	BP	Boron monophosphide	¹Σ	C_∞v
375	AlP	Aluminum monophosphide	³Σ	C_∞v
376	AlP	Aluminum monophosphide	³Π	C_∞v
377	AlP	Aluminum monophosphide	¹Σ	C_∞v
378	GaN	Gallium mononitride	³Π	C_∞v
379	GaN	Gallium mononitride	¹Σ	C_∞v
380	GaP	Gallium monophosphide	³Σ	C_∞v
381	GaP	Gallium monophosphide	¹Σ	C_∞v
382	GaAs	Gallium arsenide	³Π
383	GaAs	Gallium arsenide	¹Σ
384	BN	boron nitride	³Π	C_∞v
385	BN	boron nitride	¹Σ	C_∞v
386	BN⁺	boron nitride cation	²Π	C_∞v
387	AlN	Aluminum nitride	¹Σ	C_∞v
388	CN	Cyano radical	²Σ	C_∞v
389	CN^-	cyanide anion	¹Σ	C_∞v
390	CN⁺	Cyano cation	¹Σ	C_∞v
391	CP^-	carbon monophosphide anion	¹Σ	C_∞v
392	CP⁺	carbon monophosphide cation	³Σ	C_∞v
393	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
394	SiN^-	silicon mononitride anion	¹Σ	C_∞v
395	SiN⁺	silicon mononitride cation	³Π	C_∞v
396	SiP	Silicon monophosphide	²Π	C_∞v
397	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
398	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
399	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
400	N₂	Nitrogen diatomic
401	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
402	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
403	PN	Phosphorus mononitride	¹Σ	C_∞v
404	PN^-	phosphorus nitride anion	²Π	C_∞v
405	PN⁺	phosphorus nitride cation	²Π	C_∞v
406	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
407	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
408	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
409	AsN	Arsenic mononitride	¹Σ	C_∞v
410	AsP	Arsenic monophosphide	¹Σ	C_∞v
411	As₂	Arsenic diatomic	¹Σ_g	D_∞h
412	HCN	Hydrogen cyanide	¹Σ	C_∞v
413	HCN^-	Hydrogen cyanide anion	²A^'	C_s
414	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
415	HNC⁺	hydrogen isocyanide cation
416	HCP⁺	Phosphaethyne cation
417	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
418	LiNH₂	lithium amide
419	HBNH	Boranimine	¹Σ	C_∞v
420	CNH₂	Aminomethylidyne radical	²B₂	C_2v
421	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
422	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
423	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
424	HCNH	methyleneazane	²A^'	CS cis
425	HCNH	methyleneazane	²A^'	CS trans
426	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
427	H₂NN	Isodiazene
428	N₂H₂	(E)-diazene	¹A_g	C_2h
429	N₂H₂	(Z)-Diazene	¹A₁	C_2v
430	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
431	CH₂NH	Methanimine	¹A^'	C_s
432	CH₂NH⁺	Methanimine cation
433	CHNH₂	aminomethylene
434	CHNH₂⁺	Aminocarbene cation
435	CH₂PH	Phosphaethene	¹A^'	C_s
436	BH₂NH₂	Boranamine
437	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
438	N₂H₄	Hydrazine	¹A	C₂
439	N₂H₄⁺	hydrazine cation	²A_G	C_2h
440	CH₃NH₂	methyl amine	¹A^'	C_s
441	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
442	SiH₃NH₂	Silane, amino
443	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
444	BH₃PH₃	borane phosphine
445	BH₃NH₃	borane ammonia	¹A₁	C_3v
446	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
447	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
448	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
449	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
450	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
451	N₂H₇⁺	ammonia ammonium dimer
452	LiO	lithium oxide	²Σ	C_∞v
453	LiO^-	lithium oxide anion	¹Σ	C_∞v
454	LiO^-	lithium oxide anion	³Σ	C_∞v
455	LiO⁺	lithium oxide cation	³Σ	C_∞v
456	LiO⁺	lithium oxide cation	¹Σ	C_∞v
457	LiS	Lithium monosulfide	²Π	C_∞v
458	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
459	NaO	sodium monoxide	²Σ	C_∞v
460	NaO⁺	sodium oxide cation	³Σ	C_∞v
461	NaS	Sodium sulfide	²Π	C_∞v
462	LiSe	Lithium monoselenide
463	BeO	beryllium oxide	¹Σ	C_∞v
464	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
465	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
466	MgO^-	magnesium oxide anion	²Σ	C_∞v
467	MgO⁺	magnesium oxide cation	²Π	C_∞v
468	MgS^-	magnesium sulfide anion	²Σ	C_∞v
469	MgS⁺	magnesium sulfide cation	²Π	C_∞v
470	ZnO	zinc monoxide	¹Σ	C_∞v
471	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
472	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
473	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
474	BO	boron monoxide	²Σ	C_∞v
475	BO^-	boron monoxide anion	¹Σ	C_∞v
476	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
477	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
478	BS^-	boron monosulfide anion	¹Σ	C_∞v
479	BS⁺	boron monosulfide cation	¹Σ	C_∞v
480	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
481	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
482	ScO	Scandium monoxide	²Σ	C_∞v
483	GaO	Gallium monoxide	²Σ	C_∞v
484	GaS	Gallium monosulfide
485	BO⁺	boron monoxide cation	¹Σ	C_∞v
486	CO	Carbon monoxide	¹Σ	C_∞v
487	CO	Carbon monoxide	³Π	C_∞v
488	CO^-	carbon monoxide anion	²Π	C_∞v
489	CO⁺	carbon monoxide cation	²Σ	C_∞v
490	CS^-	carbon monosulfide anion	²Π	C_∞v
491	CS⁺	carbon monosulfide cation	²Σ	C_∞v
492	SiO	Silicon monoxide	¹Σ	C_∞v
493	SiO^-	silicon monoxide anion	²Π	C_∞v
494	SiO⁺	silicon monoxide cation	²Σ	C_∞v
495	SiS	silicon monosulfide	¹Σ	C_∞v
496	SiS^-	silicon monosulfide anion	²Π	C_∞v
497	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
498	TiO	Titanium monoxide	³Δ	C_∞v
499	CSe	Carbon monoselenide	¹Σ	C_∞v
500	CSe^-	Carbon monoselenide anion	²Π	C_∞v
501	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
502	GeO	Germanium monoxide	¹Σ	C_∞v
503	GeS	Germanium monosulfide	¹Σ	C_∞v
504	SiSe	Silicon Monoselenide
505	SiSe⁺	Silicon Monoselenide cation
506	GeSe	Germanium monoselenide
507	NO	Nitric oxide	²Π	C_∞v
508	NO^-	nitric oxide anion	³Σ	C_∞v
509	NO^-	nitric oxide anion	¹Δ	C_∞v
510	NO⁺	nitric oxide cation	¹Σ	C_∞v
511	NS	Mononitrogen monosulfide	²Π	C_∞v
512	NS^-	nitrogen sulfide anion	³Σ	C_∞v
513	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
514	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
515	PO	Phosphorus monoxide	²Π	C_∞v
516	PO^-	phosphorus monoxide anion	³Σ	C_∞v
517	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
518	PS	phosphorus sulfide	²Σ	C_∞v
519	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
520	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
521	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
522	VO	Vanadium monoxide	⁴Σ^-
523	AsO	Arsenic monoxide	²Π	C_∞v
524	NSe	Nitrogen monoselenide	²Π	C_∞v
525	AsS	Arsenic monosulfide	²Π	C_∞v
526	PSe	Phosphorus monoselenide	²Π	C_∞v
527	AsSe	Arsenic monoselenide	²Π	C_∞v
528	O₂	Oxygen diatomic	³Σ_g	D_∞h
529	O₂	Oxygen diatomic	¹Δ_g	D_∞h
530	O₂^-	oxygen diatomic anion	²Π	D_∞h
531	O₂^--	dioxygen dianion
532	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
533	SO	Sulfur monoxide	³Σ	C_∞v
534	SO	Sulfur monoxide	¹Σ	C_∞v
535	SO^-	sulfur monoxide anion	²Π	C_∞v
536	SO⁺	sulfur monoxide cation	²Π	C_∞v
537	S₂	Sulfur diatomic	³Σ_g	D_∞h
538	S₂	Sulfur diatomic	¹Σ	D_∞h
539	S₂^-	sulfur diatomic anion	²Π	D_∞h
540	S₂⁺	sulfur diatomic cation	²Π	D_∞h
541	SeO	Selenium monoxide	³Σ	C_∞v
542	SeO	Selenium monoxide	¹?	C_∞v
543	SeO^-	selenium monoxide anion	²Π	C_∞v
544	SeS^-	selenium monosulfide anion	²Π	C_∞v
545	Se₂	Selenium diatomic	³Σ_g	D_∞h
546	LiOH	lithium hydroxide	¹Σ	C_∞v
547	BeOH	beryllium monohydroxide	²A^'	C_s
548	BeOH	beryllium monohydroxide	²Σ	C_∞v
549	HBO	Boron hydride oxide	¹Σ	C_∞v
550	HBS	hydrogen boron sulfide	¹Σ	C_∞v
551	COH	Hydroxymethylidyne
552	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
553	HCO	Formyl radical	²A^'	C_s
554	HCO^-	formyl anion	¹A^'	C_s
555	HCO⁺	Formyl cation	¹Σ	C_∞v
556	HCS^-	Thioformyl anion	¹A^'	C_s
557	HCS⁺	Thioformyl cation	¹Σ	C_∞v
558	HNO	Nitrosyl hydride	¹A^'	C_s
559	HNO^-	Nitrosyl hydride anion	²A^"	C_s
560	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
561	NOH	Hydroxyimidogen	³A^"	C_s
562	NOH⁺	O-protonated nitric oxide	²A^'	C_s
563	HNS	Sulfur imide	¹A^'	C_s
564	HNS^-	Sulfur imide anion	²A	C_s
565	HO₂	Hydroperoxy radical	²A^"	C_s
566	HO₂^-	Hydroperoxy anion	¹A^'	C_s
567	HO₂⁺	Hydroperoxy cation	³A^"	C_s
568	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
569	HSO⁺	Sulfur Monoxide, S-protonated
570	SOH	Sulfur Hydroxide
571	SOH⁺	Sulfur Monoxide, protonated
572	HS₂	Thiosulfeno radical	²A^"	C_s
573	H₂CO	Formaldehyde	¹A₁	C_2v
574	H₂CO^-	formaldehyde anion	²A^'	C_s
575	H₂CO^-	formaldehyde anion
576	H₂CO⁺	formaldehyde cation	²B₂	C_2v
577	HOCH	hydroxycarbene	¹A^'	CS trans
578	HOCH	hydroxycarbene	¹A^'	CS cis
579	H₂CS	Thioformaldehyde	¹A₁	C_2v
580	H₂CS^-	thioformaldehyde anion
581	H₂CS^-	thioformaldehyde anion
582	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
583	H₂CSe	Selenoformaldehyde
584	H₂NO	nitroxide	²B₁	C_2v
585	H₂NO	nitroxide	²A^'	C_s
586	H₂O₂	Hydrogen peroxide	¹A	C₂
587	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
588	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
589	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
590	H₂OO	water oxide
591	HOSH	hydrogen thioperoxide
592	H₂S₂	Disulfane	¹A	C₂
593	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
594	H₂Se₂	hydrogen diselenide
595	CH₂OH	Hydroxymethyl radical	²A	C₁
596	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
597	CH₃O^-	methoxy anion	¹A₁	C_3v
598	CH₃O⁺	Methoxy cation	³A₁	C_3v
599	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
600	NH₂OH	hydroxylamine	¹A^'	C_s
601	NH₂OH⁺	Hydroxylamine cation
602	NH₃O	Ammonia Oxide	¹A₁	C_3v
603	H₂POH	Phosphinous acid	¹A₁^'	CS trans
604	H₂POH	Phosphinous acid	¹A₁^'	CS cis
605	H₃PO	Phosphine oxide	¹A₁	C_3v
606	NH₂SH	Thiohydroxylamine
607	NH₂SH	Thiohydroxylamine
608	NH₃S	sulfidoazane
609	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
610	CH₃OH	Methyl alcohol	¹A^'	C_s
611	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
612	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
613	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
614	CH₃OH⁺	Methyl alcohol cation	²A	C₁
615	CH₃SH	Methanethiol	¹A^'	C_s
616	CH₃SH⁺	Methanethiol cation	²A^"	C_s
617	SiH₃OH	silanol
618	NH₂OH₂⁺	protonated hydroxylamine
619	NH₃OH⁺	N-protonated hydroxylamine
620	H₂OH₂O	water dimer	¹A^'	C_s
621	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
622	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
623	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
624	LiF	lithium fluoride	¹Σ	C_∞v
625	LiCl	lithium chloride	¹Σ	C_∞v
626	LiCl^-	lithium chloride anion	²Σ	C_∞v
627	LiCl⁺	lithium chloride cation	²Π	C_∞v
628	NaF	sodium fluoride	¹Σ	C_∞v
629	NaF⁺	sodium fluoride cation	²Σ	C_∞v
630	NaCl	Sodium Chloride	¹Σ	C_∞v
631	NaCl^-	sodium chloride anion	²Σ	C_∞v
632	NaCl⁺	sodium chloride cation	²Π	C_∞v
633	LiBr	Lithium Bromide	¹Σ	C_∞v
634	LiBr^-	lithium bromide anion	²Σ	C_∞v
635	LiBr⁺	lithium bromide cation	²Π	C_∞v
636	NaBr^-	sodium bromide anion	²Σ	C_∞v
637	NaBr⁺	sodium bromide cation	²Π	C_∞v
638	LiF^-	lithium fluoride anion	²Σ	C_∞v
639	LiF⁺	lithium fluoride cation	²Π	C_∞v
640	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
641	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
642	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
643	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
644	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
645	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
646	TiCl	Titanium Monochloride	⁴Σ	C_∞v
647	ZnF	Zinc monofluoride	²Σ	C_∞v
648	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
649	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
650	BF	Boron monofluoride	¹Σ	C_∞v
651	BF^-	Boron monofluoride anion	²Π	C_∞v
652	BF⁺	Boron monofluoride cation	²Σ	C_∞v
653	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
654	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
655	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
656	BCl^-	boron monochloride anion	²Π	C_∞v
657	BCl⁺	boron monochloride cation	²Σ	C_∞v
658	AlCl	Aluminum monochloride	¹Σ	C_∞v
659	AlCl^-	aluminum monochloride anion	²Π	C_∞v
660	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
661	ScF	Scandium monofluoride	¹Σ	C_∞v
662	BBr	Boron monobromide	¹Σ	C_∞v
663	GaF	Gallium monofluoride	¹Σ	C_∞v
664	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
665	AlBr	Aluminum monobromide
666	GaCl	Gallium monochloride	¹Σ_G	C_∞v
667	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
668	GaBr	Gallium monobromide
669	CF	Fluoromethylidyne	²Π	C_∞v
670	CF^-	carbon monofluoride anion	¹Σ	C_∞v
671	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
672	CCl^-	carbon monochloride anion	³Σ	C_∞v
673	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
674	SiF	silicon monofluoride	²Π	C_∞v
675	SiF^-	silicon monofluoride anion	³Σ	C_∞v
676	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
677	SiCl	Clorosilylidyne	²Π	C_∞v
678	SiCl^-	silicon monochloride anion	³Σ	C_∞v
679	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
680	CBr	Carbon monobromide	²Π	C_∞v
681	GeF	Germanium monofluoride	²Π	C_∞v
682	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
683	GeCl	Germanium monochloride	²Π	C_∞v
684	GeCl⁺	Germanium monochloride cation
685	SiBr	Silicon monobromide	²Π	C_∞v
686	SiBr⁺	Silicon monobromide cation
687	NF	nitrogen fluoride	¹Σ	C_∞v
688	NF^-	nitrogen monofluorine anion	²Π	C_∞v
689	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
690	NCl	nitrogen monochloride	³Σ	C_∞v
691	NCl	nitrogen monochloride	¹Σ	C_∞v
692	NCl^-	nitrogen monochloride anion	²Π	C_∞v
693	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
694	PF	phosphorus monofluoride	¹Δ	C_∞v
695	PF^-	phosphorus monofluoride anion	²Π	C_∞v
696	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
697	PCl	phosphorus chloride	¹Σ	C_∞v
698	PCl^-	phosphorus monochloride anion	²Π	C_∞v
699	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
700	AsF	Arsenic monofluoride	³Σ	C_∞v
701	AsF	Arsenic monofluoride	¹Δ	C_∞v
702	NBr	nitrogen monobromide	³Σ^-	C_∞v
703	AsCl	Arsenic monochloride	³Σ	C_∞v
704	PBr	Phosphorus monobromide
705	FO	Oxygen monofluoride	²Π	C_∞v
706	FO^-	flourine oxide anion	¹Σ	C_∞v
707	FO⁺	fluorine monoxide cation	³Σ	C_∞v
708	ClO	Monochlorine monoxide	²Π	C_∞v
709	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
710	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
711	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
712	SF	Monosulfur monofluoride	²Π	C_∞v
713	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
714	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
715	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
716	SCl	sulfur monochloride	²Π	C_∞v
717	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
718	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
719	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
720	BrO	Bromine monoxide	²Π	C_∞v
721	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
722	BrO⁺	Bromine monoxide cation
723	SeF	Selenium monofluoride	²Π	C_∞v
724	SBr	Sulfur monobromide radical
725	SBr⁺	Sulfur monobromide cation
726	SeCl	Selenium monochloride	²Π	C_∞v
727	SeBr	Selenium monobromide
728	BrCl	Bromine monochloride	¹Σ	C_∞v
729	F₂	Fluorine diatomic	¹Σ_g	D_∞h
730	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
731	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
732	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
733	ClF⁺	clorine monofluoride cation	²Π	C_∞v
734	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
735	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
736	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
737	BrF	Bromine monofluoride	¹Σ	C_∞v
738	BrF^-	bromine fluoride anion	²Σ	C_∞v
739	BrF⁺	bromine fluoride cation	²Π	C_∞v
740	BrCl^-	bromine chloride anion	²Σ	C_∞v
741	BrCl⁺	bromine chloride cation	²Π	C_∞v
742	Br₂	Bromine diatomic	¹Σ_g	D_∞h
743	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
744	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
745	HCF	Fluoromethylene	¹A^'	C_s
746	HCF	Fluoromethylene	³A^"	C_s
747	HCCl	Chloromethylene	¹A^'	C_s
748	HCCl	Chloromethylene	³A^"	C_s
749	HSiF	fluorosilylene
750	HSiCl	Chlorosilylene
751	HSiBr	monobromosilylene
752	CHBr	bromomethylene	¹A^'	C_s
753	CHBr	bromomethylene	³A^"	C_s
754	HOF	Hypofluorous acid	¹A^'	C_s
755	HOCl	hypochlorous acid	¹A^'	C_s
756	HOCl⁺	hypochlorous acid cation
757	HOBr	Hypobromous acid	¹A^'	C_s
758	HOBr⁺	Hypobromous acid cation	²A^"	C_s
759	F₂H⁺	Fluorine, protonated	¹A^'	C_s
760	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
761	ClFH⁺	Chlorine fluoride, F-protonated
762	FClH⁺	Chlorine fluoride, Cl-protonated
763	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
764	CH₂Br	bromomethyl radical	²A^'	C_s
765	CH₂Br	bromomethyl radical
766	CH₂F	fluoromethyl radical	²A	C_s
767	CH₂F⁺	fluoromethyl cation
768	CH₂Cl⁺	chloromethyl cation
769	CH₂Cl	chloromethyl radical	²B₁	C_2v
770	NH₂F	monofluoroamine	¹A^'	C_s
771	NH₂Cl	chloramine	¹A^'	C_s
772	CH₃F⁺	methyl fluoride cation
773	CD₃F	methylfluoride-d3	¹A₁	C_3v
774	CH₃F	Methyl fluoride	¹A₁	C_3v
775	CD₃Cl	methyl chloride d3	¹A₁	C_3v
776	CH₃Cl	Methyl chloride	¹A₁	C_3v
777	CH₃Cl⁺	Methyl chloride cation
778	SiH₃F	monofluorosilane	¹A₁	C_3v
779	SiH₃Cl	chlorosilane	¹A₁	C₁
780	CH₃Br	methyl bromide	¹A₁	C_3v
781	GeH₃F	monofluorogermane
782	GeH₃Cl	monochlorogermane
783	SiH₃Br	bromosilane	¹A₁	C_3v
784	NH₃Cl⁺	protonated monochloroammonia
785	CH₃ClH⁺	methyl chloride, protonated
786	NH₄Cl	Ammonium chloride
787	LiNe⁺	Lithium Neon cation
788	Ne₂	Neon diatomic	¹Σ_g	D_∞h
789	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
790	Ar₂	Argon diatomic	¹S_g	D_∞h
791	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
792	Li₃	Lithium trimer	²B₂	C_2v
793	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
794	C₃	carbon trimer	¹Σ_g	D_∞h
795	C₃	carbon trimer	¹A₁	C_2v
796	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
797	SiC₂	Silicon dicarbide
798	C₃H₃	cyclopropenyl radical	²A^'	C_s
799	C₃H₃^-	Propargyl anion	¹A^'	C_s
800	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
801	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
802	C₃H₄	cyclopropene	¹A₁	C_2v
803	CH₂CCH₂	allene	¹A₁	D_2d
804	CH₃CCH	propyne	¹A^'	C_3v
805	C₃H₅	Allyl radical	²A₂	C_2v
806	C₃H₅	Allyl radical	²A^"	C_s
807	C₃H₅⁺	Allyl cation	¹A₁	C_2v
808	CH₃CHCH	1-propenyl radical	²A^'	C_s
809	C₃H₆	Cyclopropane	¹A₁^'	D_3h
810	CH₂CHCH₃	Propene	¹A^'	C_s
811	C₃H₇	n-Propyl radical	²A^"	C₁
812	C₃H₇⁺	cyclopropane, protonated
813	CH₃CHCH₃	Isopropyl radical	²A	C₂
814	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
815	C₃H₈	Propane	¹A₁	C_2v
816	Si₃H₈	trisilane
817	LiCN	lithium cyanide	¹Σ	C*V LiCN
818	LiCN	lithium cyanide	¹A^'	C_s
819	LiCN	lithium cyanide	¹Σ	C*V LiNC
820	NaCN	Sodium Cyanide	¹Σ	C_∞v
821	NaCN	Sodium Cyanide	¹A	C_s
822	NaCN	Sodium Cyanide	¹Σ	C_∞v
823	ZnCN	Zinc monocyanide	²Σ	C_∞v
824	ZnNC	Zinc isocyanide	²Σ	C_∞v
825	AlCN	Aluminum monocyanide
826	AlNC	Aluminum isocyanide
827	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
828	CNN	Diazocarbene
829	NCN	Cyanoimidogen	³Σ_g	D_∞h
830	NCN	Cyanoimidogen	¹Σ_g	D_∞h
831	N₃	azide radical	²Π_g	D_∞h
832	N₃⁺	azide cation	³Σ_g	D_∞h
833	N₃⁺	azide cation	³Σ	C_∞v
834	HCCN	cyanomethylene	³A^"	C_s
835	HCCN	cyanomethylene	³Σ	C_∞v
836	HCCN	cyanomethylene
837	HN₃	hydrogen azide	¹A^'	C_s
838	HN₃⁺	Hydrazoic acid cation
839	HNCNH	diiminomethane	¹A	C₂
840	NH₂CN	cyanamide	¹A₁	C_2v
841	HNNNH⁺	1,2-Triazadienium
842	NH₂NN⁺	hydrazoic acid, protonated
843	CH₃CN	Acetonitrile	¹A₁	C_3v
844	CH₃CN^-	acetonitrile anion	²E	C_3v
845	CH₃CN^-	acetonitrile anion	²A^'	C_s
846	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
847	CHNCH₂	2H-Azirine
848	CHNHCH	1H-Azirine
849	H₂CCNH	Ethenimine
850	H₂CNCH	methyleneaminomethylene
851	HCCNH₂	Ethynamine
852	HCNCH₂⁺	2H-Azirine cation
853	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
854	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
855	NH₂CNH⁺	cyanamide, cn protonated
856	NH₃CN⁺	cyanamide, amine protonated
857	CH₂CHNH	vinylazine	²A^"	CS cis
858	CH₂CHNH	vinylazine	²A^"	CS trans
859	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
860	CH₃CHNH	ethanimine	¹A^'	CS NH down
861	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
862	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
863	CH₃CH₂NH₂	Ethylamine
864	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
865	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
866	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
867	Li₂O	dilithium oxide	¹Σ_g	D_∞h
868	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
869	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
870	Li₂S	dilithium sulfide	¹A₁	C_2v
871	Na₂O	disodium monoxide	¹Σ_g	Linear
872	Na₂O	disodium monoxide	¹A₁	C_2v
873	Na₂S	Sodium sulfide
874	Na₂S	Sodium sulfide
875	LiO₂	Lithium dioxide
876	NaO₂	Sodium superoxide
877	CCO	Dicarbon monoxide	³Σ	C_∞v
878	CCO	Dicarbon monoxide	¹Π	C_∞v
879	NCO	isocyanato radical	²Π	C_∞v
880	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
881	N₂O	Nitrous oxide	¹Σ	C_∞v
882	N₂O^-	Nitrous oxide anion	²A^'	C_s
883	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
884	NNS	Nitrogen sulfide	¹Σ	C_∞v
885	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
886	CO₂	Carbon dioxide	¹Σ_g	D_∞h
887	CO₂^-	Carbon dioxide anion	²A₁	C_2v
888	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
889	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
890	OCS	Carbonyl sulfide	¹Σ	C_∞v
891	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
892	CS₂	Carbon disulfide	¹Σ_g	D_∞h
893	CS₂^-	Carbon disulfide anion	²A₁	C_2v
894	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
895	TiO₂	Titanium dioxide	¹A₁	C_2v
896	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
897	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
898	OCSe	Carbonyl selenide	¹Σ	C_∞v
899	SCSe	Carbon sulfide selenide
900	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
901	CSe₂	Carbon diselenide	¹A₁	D_∞h
902	NO₂	Nitrogen dioxide	²A₁	C_2v
903	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
904	NSO	sulfinyl amidogen
905	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
906	SNO	Nitrogen oxide sulfide
907	AsO₂	Aresenic dioxide	²A₁	C_2v
908	O₃	Ozone	¹A₁	C_s
909	SO₂	Sulfur dioxide	¹A₁	C_2v
910	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
911	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
912	SSO	Disulfur monoxide	¹A^'	C_s
913	S₃	Sulfur trimer	¹A₁	C_2v
914	S₃	Sulfur trimer
915	S₃^-	Sulfur trimer anion	²B₁	C_2v
916	S₃⁺	Sulfur trimer cation	²B₂	C_2v
917	SeO₂	Selenium dioxide	¹A₁	C_2v
918	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
919	HCCO	ketenyl radical	²Π	C_∞v
920	HCCO	ketenyl radical	²A^"	C_s
921	HCNO	fulminic acid	¹Σ	C_∞v
922	HCNO	fulminic acid	¹A^'	C_s
923	HNCS	Isothiocyanic acid
924	HSCN	thiocyanic acid	¹A^'	C_s
925	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
926	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
927	HCOO	formate neutral radical	²A^'	C_s
928	HOCO	Hydrocarboxyl radical	¹A^'	cis
929	HOCO	Hydrocarboxyl radical	¹A^'	trans
930	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
931	HNO₂⁺	nitrous acid cation	²A^'	C_s
932	O₃H⁺	protonated ozone	¹A^'	C_s
933	O₃H⁺	protonated ozone
934	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
935	C₂H₂O	Oxirene	¹A₁	C_2v
936	CH₂CO	Ketene	¹A₁	C_2v
937	CH₂CO⁺	Ketene cation	²B₁	C_2v
938	CH₂CS	Thioketene
939	Be(OH)₂	Beryllium hydroxide
940	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
941	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
942	NH₂NO	Nitrosamide	¹A	C₁
943	H₂COO	Dioxymethyl radical	²A^'	C_s
944	H₂COO⁺	dioxymethyl cation	²A^'	C_s
945	HCOOH	Formic acid	¹A^'	C_s
946	HCOOH	Formic acid
947	H₂O₃	Hydrogen trioxide	¹A	C₂
948	HSSSH	trisulfane	¹A	C₂
949	HSSSH	trisulfane	¹A^'	C_s
950	NaOCH₃	Sodium methoxide	¹A₁	C_3v
951	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
952	BH₃CO	Borane carbonyl	¹A₁	C_3v
953	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
954	CH₂CHO	Vinyloxy radical	²A^"	C_s
955	CH₂COH⁺	ketene, protonated
956	CH₃CO⁺	acetyl cation	¹A₁	C_3v
957	CH₂NOH	formaldoxime	¹A^'	C_s
958	CH₃NO	nitrosomethane	¹A^'	C_s
959	CHONH₂	formamide	¹A^'	Planar
960	CHONH₂	formamide	¹A	Non-Planar
961	CNOH₃	1,2-oxaziridine	¹A	C₁
962	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
963	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
964	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
965	CHSNH₂	thioformamide
966	NHCHSH	Methanimidothioic acid
967	CH₂OOH	CH2OOH radical	²A	C₁
968	C₂H₄O	Ethylene oxide	¹A₁	C_2v
969	C₂H₄O⁺	ethylene oxide cation
970	CH₃CHO	Acetaldehyde	¹A^'	C_s
971	CH₃CHO⁺	acetaldehyde cation
972	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
973	C₂H₄S	Thiirane	¹A₁	C_2v
974	CH₂CHSH	Ethenethiol
975	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
976	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
977	NH₂CHOH⁺	Formamide, O-protonated
978	CH₂(OH)₂	methanediol	¹A	C₂
979	CH₃SSH	Hydrogen methyl disulfide
980	HSCH₂SH	Methanedithiol
981	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
982	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
983	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
984	CH₃CH₂O	Ethoxy radical	²A^'	C_s
985	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
986	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
987	CH₃OCH₂	methoxymethyl radical	²A	C₁
988	NH₂CH₂OH	aminomethanol
989	CH₃CH₂SH	ethanethiol	¹A^'	C_s
990	CH₃CH₂SH	ethanethiol	¹A	C₁
991	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
992	CH₃SCH₃⁺	dimethyl sulfide cation
993	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
994	CuF₂	Copper difluoride	²Π_g	D_∞h
995	CNF	iso cyanogen fluoride	¹Σ	C_∞v
996	FCN	Cyanogen fluoride	¹Σ	C_∞v
997	BrCN	Cyanogen bromide	¹Σ	C_∞v
998	FBO	Boron monofluoride monoxide
999	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1000	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1001	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1002	BeBr₂	Beryllium bromide
1003	FCO	Carbonyl fluoride	²A^'	C_s
1004	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1005	ClCO	carbonyl monochloride	²A^'	C_s
1006	BF₂	Boron difluoride radical	²A₁	C_2v
1007	FNO	Nitrosyl fluoride	¹A^'	C_s
1008	ClNO	Nitrosyl chloride	¹A^'	C_s
1009	FNS	Thionitrosyl fluoride	¹A^'	C_s
1010	FSN	Thiazyl fluoride	¹A^'	C_s
1011	OPCl	Phosphorus oxychloride
1012	BrNO	Nitrosyl bromide	¹A^'	C_s
1013	CF₂	Difluoromethylene	¹A₁	D_∞h
1014	CF₂	Difluoromethylene	³B₁	C_2v
1015	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1016	CFCl	chlorofluoromethylene	¹A^'	C_s
1017	SiF₂	Silicon difluoride	¹A₁	C_2v
1018	SiF₂	Silicon difluoride	³B₁	C_2v
1019	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1020	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1021	GeF₂	Germanium difluoride	¹A₁	C_2v
1022	GeCl₂	Germanium dichloride	¹A₁	C_2v
1023	CBr₂	dibromomethylene	¹A₁	C_2v
1024	CBr₂	dibromomethylene	³B₁	C_2v
1025	FOO⁺	Fluorine dioxide cation
1026	OClO	Chlorine dioxide	²B₁	D_∞h
1027	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1028	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1029	ClSO	Sulfur chloride oxide	²A^"	C_s
1030	BrOO	Bromine dioxide
1031	OBrO	Bromine dioxide radical	²B₁	C_2v
1032	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1033	PF₂	Phosphorus difluoride
1034	PF₂⁺	Phosphorus difluoride cation
1035	FClO	chlorosyl fluoride	¹A^'	C_s
1036	ClOF	Chlorine hypofluorite	¹A^'	C_s
1037	SF₂	sulfur difluoride	¹A₁	C_2v
1038	SF₂^-	sulfur difluoride anion	²A^'	C_s
1039	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1040	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1041	SCl₂	Sulfur dichloride	¹A₁	C_2v
1042	SeF₂	Selenium difluoride
1043	BrOCl	Bromine hypochlorite	¹A^'	C_s
1044	SeCl₂	Selenium Dichloride
1045	SBr₂	Sulfur dibromide
1046	SeBr₂	Selenium dibromide
1047	BrOBr	Bromine oxide	¹A₁	C_2v
1048	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1049	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1050	Br₃^-	tribromide anion
1051	SFCl	Sulfur chloride fluoride
1052	HCCF	Fluoroacetylene	¹Σ	C_∞v
1053	HCCCl	Chloroacetylene	¹Σ	C_∞v
1054	HCCBr	bromoacetylene	¹Σ	C_∞v
1055	HFCO⁺	formyl fluoride cation	²A^'	C_s
1056	COHCl	Formyl chloride	¹A^'	C_s
1057	COHBr	Formyl bromide	¹A^'	C_s
1058	CHCl₂	dichloromethyl radical	²B₁	C_2v
1059	CHCl₂	dichloromethyl radical	²A^'	C_s
1060	CHF₂	difluoromethyl radical	²A	C_s
1061	CHF₂⁺	difluoromethyl cation
1062	CHFCl	Chlorofluoromethyl radical
1063	CHFCl⁺	Chlorofluoromethyl cation
1064	CHCl₂⁺	dichloromethyl cation
1065	CHBr₂	dibromomethyl radical
1066	HOClO	Chlorous acid	¹A	C₁
1067	NHF₂	difluoramine
1068	NHCl₂	dichloroamine
1069	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1070	SiH₂F₂	difluorosilane
1071	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1072	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1073	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1074	CH₂Br₂	dibromomethane	¹A₁	C_2v
1075	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1076	CH₃MgBr	Methyl Magnesium Bromide
1077	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1078	CH₂FOH	fluoromethanol
1079	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1080	CHClCH₃	1-chloroethyl radical	²A	C₁
1081	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1082	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1083	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1084	C₄	Carbon tetramer	³Σ_g	D_∞h
1085	C₄	Carbon tetramer
1086	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1087	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1088	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1089	C₄H₄	cyclobutadiene	¹A_g	D_2h
1090	C₄H₄	Tetrahedrane
1091	C₄H₆	1-Methylcyclopropene	¹A	C₁
1092	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1093	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1094	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1095	C₄H₈	methylcyclopropane	¹A^'	C_s
1096	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1097	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1098	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1099	Li₃N	trilithium nitride	¹A^'	D_3h
1100	Li₃N	trilithium nitride	¹A₁	C_3v
1101	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1102	As₄	Arsenic tetramer	¹A₁	T_d
1103	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1104	H₂CNCN	cyanamide, methylene
1105	HNCCNH	Ethenediimine
1106	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1107	CH₃N₃	methyl azide	¹A^'	C_s
1108	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1109	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1110	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1111	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1112	CH₅N₃	Guanidine	¹A	C₁
1113	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1114	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1115	H₂NCHCHNH₂	diaminoethylene
1116	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1117	CH₆N₃⁺	guanidinium	¹A₁	D₃
1118	CH₇N₃	triaminomethane
1119	C₄H₈	cyclobutane	¹A₁	D_2d
1120	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1121	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1122	N(SiH₃)₃	trisilylamine
1123	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1124	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1125	ONNO	NO dimer	¹A_g	trans C2H
1126	ONNO	NO dimer	¹A₁	cis C2V
1127	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1128	CS₃^--	Carbonotrithioate
1129	NO₃^-	nitrate anion	¹A₁^'	D_3h
1130	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1131	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1132	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1133	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1134	SO₃^--	Sulfate dianion
1135	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1136	SeO₃	selenium trioxide	¹A₁^'	D_3h
1137	S₄	Sulfur tetramer
1138	S₄	Sulfur tetramer
1139	S₄	Sulfur tetramer
1140	NH₂NO₂	nitramide	¹A^'	C_s
1141	C₃H₂O	Propadienal
1142	C₃H₂O	Propadienal
1143	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1144	H₂CO₃	Carbonic acid	¹A₁	C_2v
1145	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1146	H₂SO₃	Sulfurous acid	¹A^'	C_s
1147	CH₃NCO	methylisocyante
1148	HOCH₂CN	cyanomethanol
1149	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1150	NH₂COOH	Carbamic acid	¹A^'	C_s
1151	NH₂COOH	Carbamic acid	¹A	C₁
1152	H₃AlO₃	Aluminum hydroxide
1153	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1154	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1155	CH₂CHCHO	Acrolein	¹A^'	C_s
1156	CH₂CHCHO	Acrolein
1157	NH₂CONH₂	Urea	¹A	C₂
1158	NH₂CONH₂	Urea	¹A^'	C_s
1159	NH₂CONH₂	Urea	¹A₁	C_2v
1160	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1161	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1162	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1163	CH₂C(OH)NH₂	1-amino vinyl alchohol
1164	CH₃C(OH)=NH	Ethaninidic acid
1165	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1166	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1167	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1168	CH₃CSNH₂	Ethanethioamide
1169	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1170	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1171	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1172	C₃H₅OH	Cyclopropanol	¹A	C₁
1173	C₃H₆O	2-Propen-1-ol	¹A	C₁
1174	C₃H₆O	Acetone enol	¹A^'	C_s
1175	C₃H₆O	Oxetane	¹A₁	C_2v
1176	C₃H₆O	Oxetane	¹A^'	C_s
1177	CH₃CH₂CHO	Propanal	¹A^'	C_s
1178	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1179	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1180	C₃H₇OH	1-Propanol
1181	Li₂F₂	Lithium fluoride dimer
1182	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1183	FNO₂	Nitryl fluoride	¹A₁	C_2v
1184	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1185	ClONO	chlorine nitrite	¹A^'	CS cis
1186	BrONO	Bromine nitrite	¹A^'	CS trans
1187	CF₂O	Carbonic difluoride	¹A₁	C_2v
1188	CF₂O⁺	Carbonic difluoride cation
1189	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1190	Cl₂CS	Thiophosgene	¹A₁	C_2v
1191	COBr₂	Carbonic dibromide	¹A₁	C_2v
1192	BF₃	Borane, trifluoro-	¹A^'	D_3h
1193	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1194	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1195	BF₃⁺	boron trifluoride cation
1196	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1197	BClF₂	Chlorodifluoroborane
1198	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1199	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1200	BCl₃⁺	Boron Trichloride cation
1201	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1202	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1203	BBr₃	Boron tribromide	¹A₁^'	D_3h
1204	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1205	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1206	CF₂Cl	difluorochloromethyl radical
1207	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1208	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1209	CFCl₂	dichlorofluoromethyl radical
1210	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1211	CBr₃	tribromomethyl radical
1212	FOOF	Perfluoroperoxide	¹A	C₂
1213	ClO₂F	Chloryl fluoride	¹A^'	C_s
1214	F₂SO	Thionyl Fluoride	¹A^'	C_s
1215	ClOOCl	Dichlorine dioxide	¹A	C₂
1216	SSCl₂	Thiothionyl chloride
1217	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1218	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1219	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1220	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1221	NCl₃	nitrogen trichloride	¹A₁	C_3v
1222	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1223	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1224	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1225	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1226	SF₃	Sulfur trifluoride	²A^'	C_s
1227	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1228	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1229	HClO₃	Chloric Acid	¹A^'	C_s
1230	HClO₃	Chloric Acid	¹A	C₁
1231	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1232	SiHF₃	trifluorosilane
1233	CDCl₃	trichloromethane-d	¹A₁	C_3v
1234	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1235	CHFClBr	fluorochlorobromomethane	¹A	C₁
1236	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1237	CHBr₂F	dibromofluoromethane
1238	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1239	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1240	AsF₃H⁺	Arsenic trifluoride, protonated
1241	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1242	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1243	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1244	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1245	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1246	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1247	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1248	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1249	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1250	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1251	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1252	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1253	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1254	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1255	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1256	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1257	CH₂CHCH₂F	Allyl Fluoride
1258	CH₂CHCH₂F	Allyl Fluoride
1259	CH₃CHCHF	trans-1-Fluoro-1-propene
1260	CH₂FCH₂OH	2-fluoroethanol
1261	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1262	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1263	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1264	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1265	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1266	B₅H₉	pentaborane9
1267	C₅H₄	pentatetraene
1268	C₅H₆	Propellane	¹A₁	D_3h
1269	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1270	C₅H₈	Bicyclo[1.1.1]pentane
1271	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1272	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1273	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1274	C₄H₄N	pyrrolide radical	²A₂	C_2v
1275	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1276	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1277	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1278	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1279	C₄H₅N	Pyrrole	¹A₁	C_2v
1280	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1281	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1282	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1283	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1284	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1285	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1286	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1287	B₂O₃	diboron trioxide
1288	B₂O₃	diboron trioxide
1289	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1290	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1291	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1292	HOONO₂	peroxy nitric acid	¹A	C₁
1293	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1294	CHOCOOH	oxo acetic acid	¹A^'	C_s
1295	CHOOCHO	diformyl ether
1296	C₃H₃NO	Isoxazole	¹A^'	C_s
1297	C₃H₃NO	Oxazole	¹A^'	C_s
1298	C₃H₃NS	Thiazole
1299	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1300	C₄H₄Se	selenophene
1301	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1302	HOCHCCHOH	allenediol	¹A	C₂
1303	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1304	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1305	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1306	CH₂CHSCHCH₂	Divinyl sulfide
1307	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1308	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1309	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1310	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1311	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1312	C₄H₉SH	1-Butanethiol
1313	BrONO₂	Bromine nitrate	¹A^'	C_s
1314	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1315	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1316	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1317	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1318	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1319	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1320	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1321	CBrCl₂F	bromodichlorofluoromethane
1322	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1323	CBr₂ClF	dibromochlorofluoromethane
1324	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1325	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1326	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1327	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1328	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1329	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1330	SeF₄	Selenium tetrafluoride
1331	SCl₄	Sulfur tetrachloride
1332	CF₃OH	trifluoromethanol	¹A^'	C_s
1333	CH₂ClCCCl	1,3-dichloropropyne
1334	CHCl₂CCH	3,3-dichloropropyne
1335	CHCl₂CHO	dichloroacetaldehyde
1336	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1337	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1338	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1339	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1340	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1341	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1342	CH₂FCH₂CH₂F	1,3-difluoropropane
1343	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1344	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1345	C₂H₂N₂O	Furazan
1346	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1347	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1348	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1349	C₆H₅^-	phenyl anion	¹A₁	C_2v
1350	C₆H₆	Prismane
1351	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1352	C₆H₆	Benzvalene	¹A₁	C_2v
1353	C₆H₆	Dewar Benzene
1354	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1355	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1356	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1357	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1358	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1359	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1360	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1361	C₆H₁₂	hex-1-ene	¹A^'	C_s
1362	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1363	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1364	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1365	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1366	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1367	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1368	C₃H₂O₃	vinylene carbonate
1369	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1370	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1371	C₅H₆O	2H-Pyran
1372	C₅H₆O	Pentadienal
1373	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1374	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1375	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1376	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1377	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1378	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1379	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1380	C₄F₂	difluorobutadiyne
1381	C₂ClF₃	Ethene, chlorotrifluoro-
1382	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1383	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1384	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1385	C₂Br₄	tetrabromoethene
1386	SiF₅^-	silicon pentafluoride anion
1387	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1388	SF₅	Sulfur pentafluoride	²A₁	C_4v
1389	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1390	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1391	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1392	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1393	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1394	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1395	C₄H₈O₂	Butanoic acid	¹A	C₁
1396	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1397	C₇H₁₄	cycloheptane	¹A	C₂
1398	CH(CN)₃	tricyanomethane
1399	HN=C=C(CN)₂	Dicyanoketenimine
1400	C₇H₁₀	Norbornene
1401	F₂CCCF₂	tetrafluoroallene
1402	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1403	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1404	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1405	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1406	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1407	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1408	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1409	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1410	S₄N₄	Tetrasulfur tetranitride
1411	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1412	C₅H₉NO₂	Proline	¹A	C₁
1413	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1414	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1415	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1416	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1417	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1418	C₆H₄Cl₂	1,4-dichlorobenzene
1419	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1420	C₃F₆	hexafluoropropene
1421	C₁₀H₁₀	bullvalene
1422	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1423	C₁₂H₈	biphenylene	¹A_g	D_2h

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na⁺	Sodium atom cation	na+
10	K	Potassium atom	k
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	KH	Potassium hydride	kh
17	KH⁺	Potassium hydrogen cation	kh+
18	Be^-	Beryllium atom anion	be-
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	CaH	Calcium monohydride	cah
26	CaH⁺	Calcium monohydride cation	cah+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	B^-	Boron atom anion	b-
31	AlH	aluminum monohydride	alh
32	BH₂	boron dihydride	bh2
33	AlH₂	aluminum dihydride	alh2
34	AlH₄^-	Aluminum tetrahydride anion	alh4-
35	C^-	Carbon atom anion	c-
36	Ti	Titanium atom	ti
37	Ti^-	Titanium atom anion	ti-
38	Ti⁺	Titanium atom cation	ti+
39	Sn	Tin atom	sn
40	Sn⁺	Tin cation	sn+
41	SiH₂	silicon dihydride	sih2
42	SiH₂^-	silicon dihydride anion	sih2-
43	SiH₃^-	Silyl anion	sih3-
44	SiH₄⁺	Silane cation	sih4+
45	SnH₄	Stannane	snh4
46	Sb	Antimony atom	sb
47	NH	Imidogen	nh
48	SbH	Antimony monohydride	sbh
49	ND₂	Amidogen-d2	nd2
50	PH₂	Phosphino radical	ph2
51	ND₃	Ammonia-d3	nd3
52	SbH₃	Stibine	sbh3
53	Cr	Chromium atom	cr
54	Te	Tellurium atom	te
55	Te⁺	Tellurium atom cation	te+
56	DO	Hydroxyl-d	od
57	DS	Mercapto-d	ds
58	CrH	Chromium hydride	crh
59	TeH	Telluryl radical	teh
60	D₂O	Deuterium oxide	d2o
61	D₂S	Hydrogen sulfide-d2	d2s
62	H₂Te	Hydrogen Telluride	h2te
63	Mn	Manganese atom	mn
64	I	Iodine atom	iodine
65	I^-	Iodine atom anion	iodine-
66	I⁺	Iodine atom cation	iodine+
67	DCl	Hydrochloric acid-d	dcl
68	HI	Hydrogen iodide	hi
69	HI⁺	Hydrogen iodide cation	hi+
70	H₂F⁺	dihydrogen fluoride cation	h2f+
71	H₂I⁺	Iodonium	h2i+
72	Fe	Iron atom	fe
73	Xe	Xenon atom	xe
74	XeH⁺	Xenon, protonated	xeh+
75	Co	Cobalt atom	cobalt
76	Ni	Nickel atom	ni
77	LiK	Lithium Potassium	lik
78	NaK	Sodium Potassium	nak
79	NaK⁺	Sodium Potassium diatomic cation	nak+
80	K₂	Potassium diatomic	k2
81	Cu₂	Copper diatomic	cu2
82	Ca₂	Calcium diatomic	ca2
83	Al₂	Aluminum diatomic	al2
84	CaC	Calcium monocarbide	cac
85	BC⁺	boron monocarbide cation	bc+
86	SiC^-	silicon monocarbide anion	sic-
87	Si₂	Silicon diatomic	si2
88	ZnCH₂	Zinc methylene	znch2
89	CCH₂	vinylidene	vinylidene
90	CuCH₃	monomethyl copper	cuch3
91	ZnCH₃	Zinc monomethyl	znch3
92	CH₂SiH₂	silaethylene	ch2sih2
93	C₂H₅⁺	Ethyl cation	c2h5+
94	CH₃SiH₃	methyl silane	ch3sih3
95	AlN⁺	aluminum mononitride cation	aln+
96	AlN	Aluminum nitride	aln
97	CP	Carbon monophosphide	cp
98	SiN	Silicon nitride	sin
99	SiP⁺	Silicon monophosphide cation	sip+
100	TiN	Titanium mononitride	tin
101	SbN	Antimony nitride	sbn
102	HNB	hydrogen nitrogen boron	hnb
103	HNC	hydrogen isocyanide	hnc
104	HCP	Phosphaethyne	hcp
105	NNH	Dinitrogen monohydride	nnh
106	HPO	Hydrogen phosphorus oxide	hpo
107	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
108	P₂H₄	Diphosphine	p2h4
109	CH₃PH₂	Methyl phosphine	ch3ph2
110	NaO^-	sodium oxide anion	nao-
111	KO	Potassium monoxide	ko
112	KO⁺	Potassium monoxide cation	ko+
113	CuO	Copper Monoxide	cuo
114	BeS	beryllium sulfide	bes
115	MgO	magnesium oxide	mgo
116	CaO	Calcium monoxide	cao
117	MgS	magnesium sulfide	mgs
118	CaS	Calcium sulfide	cas
119	AlO	Aluminum monoxide	alo
120	BS	boron sulfide	bs
121	AlS	Aluminum sulfide	als
122	CS	carbon monosulfide	cs
123	GeO⁺	Germanium monoxide cation	geo+
124	SeO⁺	selenium monoxide cation	seo+
125	SeS	Selenium monosulfide	ses
126	SeS⁺	selenium monosulfide cation	ses+
127	TeO	Tellurium monoxide	teo
128	Se₂^-	selenium diatomic anion	se2-
129	Se₂⁺	selenium diatomic cation	se2+
130	Te₂	Tellurium diatomic	te2
131	NaOH	sodium hydroxide	naoh
132	KOH	Potassium hydroxide	koh
133	MgOH	magnesium hydroxide	mgoh
134	CaOH	Calcium monohydroxide	caoh
135	HCS	Thioformyl radical	hcs
136	CH₃O	Methoxy radical	ch3o
137	CH₃S	thiomethoxy	ch3s
138	CH₃SeH	Methane selenol	ch3seh
139	H₂ONH₃	Water Ammonia Dimer	h2onh3
140	NaF^-	sodium fluoride anion	naf-
141	KF	Potassium Fluoride	kf
142	KCl	Potassium Chloride	kcl
143	CuF	Copper monofluoride	cuf
144	CuCl	Copper monochloride	cucl
145	NaBr	Sodium Bromide	nabr
146	KBr	Potassium Bromide	kbr
147	LiI	Lithium Iodide	lii
148	NaI	Sodium Iodide	nai
149	KI	Potassium Iodide	ki
150	BeF	Beryllium monofluoride	bef
151	BeCl	beryllium monochloride	becl
152	MgF	Magnesium monofluoride	mgf
153	CaF	Calcium monofluoride	caf
154	MgCl	magnesium monochloride	mgcl
155	CaCl	calcium monochloride	cacl
156	ZnF^-	Zinc monofluoride anion	znf-
157	ZnF⁺	Zinc monofluoride cation	znf+
158	ZnCl	Zinc monochloride	zncl
159	CaBr	Calcium monobromide	cabr
160	BCl	boron monochloride	bcl
161	AlI	Aluminum monoiodide	ali
162	CF^-	carbon monofluoride anion	cf-
163	CCl	carbon monochloride	ccl
164	NF	nitrogen fluoride	nf
165	PF	phosphorus monofluoride	pf
166	PCl	phosphorus chloride	pcl
167	SbF	Antimony monofluoride	sbf
168	SbCl	Antimony monochloride	sbcl
169	IO	Iodine monoxide	io
170	ClF^-	clorine monofluoride anion	clf-
171	IF	Iodine monofluoride	if
172	ICl	Iodine monochloride	icl
173	IBr	Iodine monobromide	ibr
174	I₂	Iodine diatomic	i2
175	I₂⁺	Iodine diatomic cation	i2+
176	DOCl	Hypochlorous acid-d	docl
177	HOI	Hypoiodous acid	hoi
178	FHF	Hydrogen difluoride	fhf
179	H₂F₂	Hydrogen fluoride dimer	h2f2
180	CH₃I	methyl iodide	ch3i
181	SiH₃I	Silyl Iodide	sih3i
182	C₃H₃	Propargyl radical	propargyl
183	Zn(CH₃)₂	dimethyl zinc	dmz
184	SiH₂(CH₃)₂	dimethylsilane	dms
185	KCN	Potassium cyanide	kcn
186	CuCN	Copper cyanide	cucn
187	N₃^-	azide anion	n3-
188	HCNN	diazomethyl radical	hcnn
189	CH₂N₂	diazirine	ch2n2
190	CH₂NN	diazomethane	ch2nn
191	CH₃NC	methyl isocyanide	ch3nc
192	NHCHNH₂	aminomethanimine	cn2h4
193	C₂H₅N	Aziridine	c2h5n
194	CH₂CHNH₂	aminoethene	aminoethene
195	CH₂NCH₃	N-methylmethanimine	nmm
196	NH₂BHNH₂	diaminoborane	nh2bhnh2
197	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
198	CH₃NHCH₃	Dimethylamine	ch3nhch3
199	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
200	CNO^-	fulminate	cno-
201	NCO^-	cyanate	nco-
202	SCN	thiocyanato radical	scn
203	SCN^-	thiocyanide anion	scn-
204	BO₂	Boron dioxide	bo2
205	BO₂⁺	Boron dioxide cation	bo2+
206	SiO₂	silicon dioxide	sio2
207	SCTe	Carbon sulfide Telluride	scte
208	NO₂^-	Nitrogen dioxide anion	no2-
209	PO₂	Phosphorus dioxide	po2
210	PO₂^-	Phosphorus dioxide anion	po2-
211	O₃^-	Ozone anion	o3-
212	O₃⁺	Ozone cation	o3+
213	TeO₂	Tellurium Dioxide	teo2
214	CS₂H⁺	Carbon disulfide, protonated	cs2h+
215	HNCO	Isocyanic acid	hnco
216	HOCN	cyanic acid	hocn
217	HCO₂^-	formate anion	hco2-
218	HNNO	nitrosoazane	hnno
219	HNO₂	Nitrous acid	hno2
220	HCCOH	ethynol	hccoh
221	CH₂O₂	Dioxirane	diox
222	CH₃CO	Acetyl radical	ch3co
223	CH₃CO^-	Acetyl anion	ch3co-
224	CH₃OO	methylperoxy radical	ch3oo
225	CH₃OO^-	methylperoxy anion	ch3oo-
226	CH₃OO⁺	methylperoxy cation	ch3oo+
227	CH₂CHOH	ethenol	ch2choh
228	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
229	CH₃OOH	Methyl peroxide	ch3ooh
230	H₂OH₂CO	water formaldehyde dimer	h2oh2co
231	CH₃CH₂OH	Ethanol	etoh
232	CH₃OCH₃	Dimethyl ether	meome
233	CH₃OHH₂O	methanol water dimer	ch3ohh2o
234	H₂OCH₃OH	water methanol dimer	h2och3oh
235	ZnF₂	Zinc difluoride	znf2
236	ClCN	chlorocyanogen	clcn
237	ICN	Cyanogen iodide	icn
238	MgCl₂	Magnesium dichloride	mgcl2
239	CaCl₂	Calcium Chloride	cacl2
240	ZnCl₂	Zinc dichloride	zncl2
241	CaBr₂	Calcium dibromide	cabr2
242	CaF₂	Calcium difluoride	caf2
243	INO	Nitrosyl iodide	ino
244	CF₂^-	Difluoromethylene anion	cf2-
245	CCl₂	dichloromethylene	ccl2
246	CCl₂⁺	dichloromethylene cation	ccl2+
247	SiCl₂	Dichlorosilylene	sicl2
248	FOO	Dioxygen monofluoride radical	foo
249	ClOO	chloroperoxy radical	cloo
250	ClOO⁺	chloroperoxy cation	cloo+
251	ClS₂	Sulfur chloride	cls2
252	NF₂	Difluoroamino radical	nf2
253	F₂O	Difluorine monoxide	f2o
254	Cl₂O	Dichlorine monoxide	cl2o
255	I₃^-	triiodide	i3-
256	HCCF⁺	fluoroacetylene cation	hccf+
257	HFCO	formyl fluoride	hfco
258	BHF₂	Difluoroborane	bhf2
259	BHCl₂	Borane, dichloro-	bhcl2
260	CH₂FCl	fluorochloromethane	ch2fcl
261	CH₂FI	fluoroiodomethane	ch2fi
262	CH₂ClI	chloroiodomethane	ch2cli
263	CH₂BrI	bromoiodomethane	ch2bri
264	CH₂I₂	Diiodomethane	ch2i2
265	CH₂CHF⁺	fluoroethene cation	ch2chf+
266	C₂H₃Cl	Ethene, chloro-	ch2chcl
267	C₂H₃Br	vinyl bromide	c2h3br
268	C₂H₃I	Vinyl iodide	c2h3i
269	CH₃OCl	methyl hypochlorite	ch3ocl
270	C₂H₅F	fluoroethane	c2h5f
271	CH₃CH₂Cl	Ethyl chloride	c2h5cl
272	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
273	C₂H₅I	Ethyl iodide	c2h5i
274	XeF₂	Xenon difluoride	xef2
275	C₂H₃CCH	1-Buten-3-yne	c2h3cch
276	H₂CCCCH₂	Butatriene	h2cccch2
277	C₄H₆	Cyclobutene	c822355
278	C₄H₆	Methylenecyclopropane	c6142730
279	CH₂CCHCH₃	1,2-Butadiene	butad12
280	CH₃CCCH₃	2-Butyne	c503173
281	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
282	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
283	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
284	B(CH₃)₃	trimethylborane	bme3
285	Al(CH₃)₃	trimethyl aluminum	tma
286	C(CH₃)₃	Tert-butyl radical	tbutyl
287	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
288	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
289	CH₃CH(CH₃)CH₃	Isobutane	isobutane
290	SiH(CH₃)₃	trimethylsilane	trimsi
291	C₂N₂⁺	Cyanogen cation	c2n2+
292	P₄	Phosphorus tetramer	p4
293	HCCCN	Cyanoacetylene	hcccn
294	C₃H₃N	acrylonitrile	ch2chcn
295	C₃H₇N	Cyclopropylamine	cpram
296	C₃H₇N	Azetidine	azet
297	C₂H₈N₂	Ethylenediamine	ethdiam
298	CH₃NHNHCH₃	dimethyl hydrazine	dmh
299	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
300	N(CH₃)₃	Trimethylamine	trimeam
301	As(CH₃)₃	trimethyl arsine	tmas
302	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
303	Li₂O₂	dilithium dioxide	li2o2
304	Na₂O₂	disodium dioxide	na2o2
305	K₂O₂	dipotassium dioxide	k2o2
306	B₂O₂	Diboron dioxide	b2o2
307	CO₃	Carbon trioxide	co3
308	CO₃^--	carbonate	co3--
309	NO₃	Nitrogen trioxide	no3
310	TeO₃	Tellurium trioxide	teo3
311	HCO₃^-	bicarbonate anion	hco3-
312	HNO₃	Nitric acid	hno3
313	HSO₃	Hydroxysulfonyl radical	hso3
314	C₂H₂CO	cyclopropenone	c2h2co
315	HCCCHO	2-propynal	hcccho
316	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
317	H₂CS₃	thiocarbonic acid	h2cs3
318	C₂H₃NO	Nitrosoethylene	c2h3no
319	CH₃COO^-	acetate anion	ch3coo-
320	CH₃ONO	Methyl nitrite	ch3ono
321	H₃BO₃	Boric acid	h3bo3
322	C₃H₄O	2-Propyn-1-ol	c107197
323	C₃H₄O	allenol	c9000071
324	C₃H₄O	Methylketene	c6004440
325	NH₂CONH₂⁺	Urea cation	urea+
326	NH₂CSNH₂	Thiourea	thiourea
327	C₂H₄O₂	1,3-dioxetane	c2h4o2
328	CH₃COOH	Acetic acid	ch3cooh
329	CH₃OCHO	methyl formate	ch3ocho
330	CHOCH₂OH	hydroxy acetaldehyde	haa
331	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
332	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
333	HCOOHH₂O	Formic acid water dimer	hcoohh2o
334	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
335	CH₃CONH₂	Acetamide	acetamide
336	C₂H₅OO	ethylperoxy radical	c2h5oo
337	C₃H₆O	Propylene oxide	prox
338	CH₃COCH₃	Acetone	acetone
339	CH₃COCH₃^-	acetone anion	ch3coch3-
340	C₃H₆S	Thietane	thietane
341	C₃H₆S	Thiirane, methyl-	methiirane
342	C₂H₆O₂	1,2-Ethanediol	ethdiol
343	CH₃OOCH₃	dimethylperoxide	dmp
344	CH₃SOCH₃	Dimethyl sulfoxide	dmso
345	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
346	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
347	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
348	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
349	CH₃OC₂H₅	Ethane, methoxy-	etome
350	C₃H₇SH	1-Propanethiol	prsh
351	CH₃CHSHCH₃	2-Propanethiol	isoprsh
352	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
353	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
354	Na₂F₂	Sodium Fluoride Dimer	na2f2
355	Na₂Cl₂	Disodium dichloride	na2cl2
356	C₂F₂	difluoroacetylene	c2f2
357	C₂Cl₂	dichloroacetylene	c2cl2
358	ClNO₂	Nitryl chloride	clno2
359	N₂F₂	(Z)-Difluorodiazene	n2f2_z
360	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
361	CCl₂O	Phosgene	cl2co
362	AlF₂Cl	Aluminum chloride difluoride	alclf2
363	AlFCl₂	Aluminum dichloride fluoride	alcl2f
364	AlCl₃	Aluminum trichloride	alcl3
365	AlBr₃	Aluminum Bromide	albr3
366	ClO₃	Chlorine trioxide	clo3
367	ClO₃^-	chlorate anion	clo3-
368	BrO₃^-	Bromate anion	bro3-
369	CF₃	Trifluoromethyl radical	cf3
370	CCl₃	Trichloromethyl radical	ccl3
371	CCl₃^-	Trichloromethyl anion	ccl3-
372	CCl₃⁺	Trichloromethyl cation	ccl3+
373	SiCl₃	trichlorosilyl radical	sicl3
374	FSSF	Difluorodisulfane	fssf
375	S₂F₂	Thio-thionyl fluoride	s2f2
376	SOCl₂	thionyl chloride	socl2
377	SeOCl₂	selenium oxychloride	seocl2
378	PF₃	Phosphorus trifluoride	pf3
379	PCl₃	Phosphorus trichloride	pcl3
380	SbF₃	Antimony Trifluoride	sbf3
381	SbCl₃	Antimony Trichloride	sbcl3
382	AsBr₃	Arsenic tribromide	asbr3
383	NI₃	Nitrogen triiodide	ni3
384	PI₃	Phosphorus triiodide	pi3
385	ClSSCl	Disulfur dichloride	s2cl2
386	BrF₃	Bromine trifluoride	brf3
387	IF₃	iodone trifluoride	if3
388	CHF₂Cl	difluorochloromethane	chf2cl
389	CHFCl₂	fluorodichloromethane	chfcl2
390	CHCl₃	Chloroform	chcl3
391	SiHCl₃	Trichlorosilane	sihcl3
392	CHF₂I	difluoroiodomethane	chf2i
393	CHFClI	fluorochloroiodomethane	chfcli
394	CHCl₂I	dichloroiodomethane	chcl2i
395	CHBr₃	bromoform	chbr3
396	CHI₃	Iodoform	chi3
397	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
398	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
399	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
400	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
401	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
402	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
403	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
404	CH₃COF	Acetyl fluoride	ch3cof
405	CH₂ClCHO	chloroacetaldehyde	ch2clcho
406	CH₃COCl	Acetyl Chloride	ch3cocl
407	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
408	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
409	CH₂CFCH₃	2-fluoropropene	2fpro
410	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
411	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
412	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
413	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
414	CH₃CH₂CH₂Br	n-propyl bromide	prbr
415	CH₃CHBrCH₃	i-propyl bromide	iprbr
416	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
417	C₅H₅	cyclopentadienyl radical	c5h5
418	C₅H₅^-	cylopentadienyl anion	c5h5-
419	C₅H₆	1,3-Cyclopentadiene	c542927
420	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
421	C₅H₆	3-Penten-1-yne, (E)-	c2004695
422	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
423	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
424	C₅H₆	Cyclopropylacetylene	c6746947
425	C₅H₇	1,3-pentadienyl radical	pdyl
426	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
427	C₅H₈	1,2-Pentadiene	c591957
428	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
429	C₅H₈	1,3-Pentadiene, (E)-	c2004708
430	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
431	C₅H₈	1,4-Pentadiene	c591935
432	C₅H₈	1-pentyne	a1pentyne
433	C₅H₈	2,3-Pentadiene	c591968
434	C₅H₈	Cyclobutane, methylene-	c1120565
435	C₅H₈	Cyclopentene	c142290
436	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
437	C₅H₁₀	1-Butene, 2-methyl-	c563462
438	C₅H₁₀	2-Butene, 2-methyl-	c513359
439	C₅H₁₀	2-Pentene, (E)-	c646048
440	C₅H₁₀	2-Pentene, (Z)-	c627203
441	C₅H₁₀	Cyclopentane	c287923
442	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
443	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
444	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
445	C₅H₁₂	Butane, 2-methyl-	buta2
446	C₅H₁₂	Pentane	pentane
447	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
448	Si(CH₃)₄	tetramethylsilane	tms
449	N₂O₃	Dinitrogen trioxide	n2o3
450	C₃H₂N₂	Malononitrile	c3h2n2
451	CH₂N₄	1H-Tetrazole	1htz
452	C₂H₃N₃	1H-1,2,4-Triazole	c288880
453	C₃H₄N₂	1H-Pyrazole	1hpyraz
454	C₄H₅N	(E)-2-Butenenitrile	c627269
455	C₄H₅N	(Z)-2-Butenenitrile	c1190767
456	C₄H₅N	2H-pyrrole	pyrrole2
457	C₄H₅N	3H-pyrrole	pyrrole3
458	C₄H₅N	Cyclopropanecarbonitrile	c5500210
459	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
460	C₃H₆N₂	3-Aminopropionitrile	c151188
461	CH₃CH₂CH₂CN	Butanenitrile	c109740
462	C₅H₈	Bicyclo[2.1.0]pentane	c185944
463	C₅H₈	Spiropentane	c157404
464	C₄H₉N	Cyclobutylamine	cbam
465	C₄H₉N	Pyrrolidine	pyrrolidine
466	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
467	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
468	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
469	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
470	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
471	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
472	CaCO₃	Calcium Carbonate	caco3
473	PO₄^---	phosphate	po4---
474	SO₄^--	sulfate	so4--
475	HSO₄^-	bisulfate anion	hso4-
476	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
477	H₂SO₄	Sulfuric acid	h2so4
478	H₂SeO₄	Selenic acid	h2seo4
479	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
480	CH₃NO₃	Methyl nitrate	ch3no3
481	H₃PO₄	Phosphoric Acid	h3po4
482	C₄H₄O	Furan	furan
483	C₄H₄O⁺	Furan cation	furan+
484	C₄H₄S	Thiophene	furans
485	C₃H₄O₂	β–Propiolactone	beta
486	C₃H₄O₂	2-Propenoic acid	propenoic2
487	C₃H₄O₂	propanedial	propanedial
488	C₃H₄O₂	propenalol	propenalol
489	C₂H₄O₃	trioxolane124	triox
490	CH₂CHCONH₂	Acrylamide	c79061
491	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
492	CH₅N₃S	Hydrazinecarbothioamide	c79196
493	H₂NCH₂COOH	Glycine	glycine
494	C₄H₆O	cis-2-butenal	butenal2c
495	C₄H₆O	Cyclobutanone	cbutone
496	C₄H₆O	Furan, 2,3-dihydro-	furan23h
497	C₄H₆O	Furan, 2,5-dihydro-	furan25h
498	CH₂CHOCHCH₂	Vinyl ether	vinylether
499	CHOCHCHCH₃	2-Butenal	butenal2
500	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
501	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
502	C₂H₆N₂O	Urea, methyl-	c598505
503	C₃H₆O₂	1,3-Dioxolane	dioxolane
504	CH₃CH₂COOH	Propanoic Acid	propanoic
505	CH₃COOCH₃	methyl acetate	aame
506	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
507	C₃H₇NO	dimethylformamide	dmf
508	C₃H₇NO	Propanamide	propanam
509	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
510	C₄H₈O	Cyclobutanol	c2919235
511	C₄H₈O	Furan, tetrahydro-	thf
512	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
513	CH₃COCH₂CH₃	2-Butanone	buta2one
514	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
515	CHOCH₂CH₂CH₃	Butanal	butanal
516	C₃H₈O₂	1,3-Propanediol	c504632
517	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
518	C₃H₈O₂	Methane, dimethoxy-	c109875
519	C₃H₈O₂	Propylene glycol	c57556
520	C₃H₈S₂	1,3-Propanedithiol	c109808
521	C₄H₁₀O	1-Butanol	butanol1
522	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
523	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
524	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
525	C₄H₁₀O	Ethoxy ethane	etoet
526	C₄H₁₀O	Propane, 2-methoxy-	c598538
527	C₄H₁₀O⁺	1-Butanol cation	butanol1+
528	C₂H₅SC₂H₅	Diethyl sulfide	etset
529	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
530	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
531	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
532	FNO₃	Fluorine nitrate	fno3
533	ClONO₂	Chlorine nitrate	clono2
534	TiCl₄	Titanium tetrachloride	ticl4
535	ClO₄^-	perchlorate anion	clo4-
536	BF₄^-	tetrafluoroboron anion	bf4-
537	ClFO₃	Perchloryl fluoride	clfo3
538	SO₂Cl₂	Sulfuryl chloride	so2cl2
539	F₃NO	Nitrogen trifluoride oxide	f3no
540	F₃PO	Phosphoryl fluoride	pf3o
541	Cl₃PO	Phosphoryl chloride	pcl3o
542	CF₄	Carbon tetrafluoride	cf4
543	SiF₄	Silicon tetrafluoride	sif4
544	CFCl₃	Trichloromonofluoromethane	cfcl3
545	CCl₄	Carbon tetrachloride	ccl4
546	CCl₄⁺	Carbon tetrachloride cation	ccl4+
547	SiCl₄	Silane, tetrachloro-	sicl4
548	CF₃I	trifluoroiodomethane	cf3i
549	CBrCl₃	Methane, bromotrichloro-	cbrcl3
550	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
551	CCl₃I	trichloroiodomethane	ccl3i
552	CFClBrI	fluorochlorobromoiodomethane	cfclbri
553	CF₂I₂	difluorodiiodomethane	cf2i2
554	CBr₄	Carbon tetrabromide	cbr4
555	CCl₂I₂	dichlorodiiodomethane	ccl2i2
556	CBr₃I	tribromoiododmethane	cbr3i
557	GeBr₄	Germanium tetrabromide	gebr4
558	CI₄	tetraiodomethane	ci4
559	SiI₄	silicon tetraiodide	sii4
560	C₂HF₃	Trifluoroethylene	c2hf3
561	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
562	CHClCCl₂	Trichloroethylene	chclccl2
563	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
564	HClO₄	perchloric acid	hclo4
565	HSO₃F	Fluorosulfonic acid	hso3f
566	CHClCCHCl	1,3-dichloroallene	chclcchcl
567	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
568	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
569	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
570	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
571	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
572	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
573	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
574	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
575	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
576	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
577	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
578	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
579	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
580	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
581	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
582	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
583	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
584	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
585	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
586	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
587	C₄H₉F	1-fluorobutane	butaf1
588	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
589	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
590	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
591	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
592	XeF₄	Xenon tetrafluoride	xef4
593	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
594	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
595	C₆H₄	Benzyne	benzyne
596	C₆H₅	phenyl	phenyl
597	C₆H₆	2,4-Hexadiyne	hexadiyne
598	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
599	C₆H₆	Benzene	benzene
600	C₆H₆⁺	Benzene cation	c6h6+
601	C₆H₈	(E)-hexa-1,3,5-triene	c821078
602	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
603	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
604	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
605	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
606	C₆H₈	3-Methylenecyclopentene	c930267
607	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
608	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
609	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
610	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
611	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
612	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
613	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
614	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
615	C₆H₁₀	1-Hexyne	hexyne1
616	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
617	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
618	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
619	C₆H₁₀	2-Hexyne	c764352
620	C₆H₁₀	3-Hexyne	hexyne3
621	C₆H₁₀	cyclohexene	cyclohexene
622	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
623	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
624	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
625	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
626	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
627	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
628	C₆H₁₂	(E)-2-Hexene	e2hexene
629	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
630	C₆H₁₂	(E)-hex-3-ene	e3hexene
631	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
632	C₆H₁₂	(Z)-hex-2-ene	z2hexene
633	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
634	C₆H₁₂	3-methylenepentane	c760214
635	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
636	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
637	C₆H₁₂	Cyclohexane	cyclohexane
638	C₆H₁₂	Cyclopentane, methyl-	c96377
639	C₆H₁₂	Ethylcyclobutane	c4806615
640	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
641	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
642	C₆H₁₄	Hexane	hexane
643	C₆H₁₄	Pentane, 2-methyl-	penta2
644	C₆H₁₄	Pentane, 3-methyl-	penta3
645	C₄N₂	2-Butynedinitrile	c4n2
646	C₂H₂N₄	sym-tetrazine	ttz
647	C₃H₃N₃	1,3,5-Triazine	triazine135
648	CH₃N₅	5-Aminotetrazole	c4418615
649	C₄H₄N₂	1,3-Diazine	diazine13
650	C₄H₄N₂	Pyrazine	pyrazine
651	C₄H₄N₂	Pyridazine	pyridazine
652	C₄H₄N₂	Succinonitrile	c110612
653	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
654	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
655	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
656	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
657	C₅H₅N	E-2,4-pentadienenitrile	bdcn
658	C₅H₅N	Pyridine	pyridine
659	B₃N₃H₆	borazine	borazine
660	C₆H₆	Fulvene	fulvene
661	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
662	C₅H₇N	(E)-2-Pentenenitrile	c26294984
663	C₅H₇N	(E)-3-Pentenenitrile	c16529661
664	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
665	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
666	C₅H₇N	Cyclobutanecarbonitrile	c4426113
667	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
668	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
669	C₅H₉N	Pentanenitrile	c110598
670	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
671	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
672	C₅H₁₁N	Cyclopentanamine	cypentam
673	C₅H₁₁N	Piperidine	piper
674	C₄H₁₂N₂	1,2-Butanediamine	c4426486
675	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
676	Li₂CO₃	Lithium Carbonate	li2co3
677	C₂O₄^--	oxalate anion	c2o4
678	C₂H₂O₄	Oxalic Acid	oxalic
679	C₂H₃NO₃	Oxamic acid	oxamic
680	C₄H₄O₂	2(5H)-Furanone	furanone
681	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
682	C₂H₄N₂O₂	Oxalamide	oxalamide
683	C₂H₄N₂S₂	Ethanedithioamide	c79403
684	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
685	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
686	C₂H₄O₄	Formic acid dimer	fadimer
687	C₄H₅NO	3-Methylisoxazole	isox3m
688	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
689	C₄H₅NS	4-Methylthiazole	c693958
690	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
691	C₅H₆O	2-methylfuran	furan2m
692	C₅H₆O	3-Methylfuran	furan3m
693	C₅H₆S	Thiophene, 2-methyl-	c554143
694	C₅H₆S	Thiophene, 3-methyl-	c616444
695	C₄H₆O₂	2,3-Butanedione	c431038
696	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
697	C₄H₆O₂	Crotonic Acid	crot
698	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
699	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
700	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
701	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
702	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
703	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
704	C₄H₆OS	Vinyl sulfoxide	c1115157
705	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
706	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
707	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
708	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
709	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
710	C₄H₇NO	2-Pyrrolidinone	c616455
711	C₄H₇NO	Ethoxyacetonitrile	etoaccn
712	C₄H₇NO	Methacrylamide	c79390
713	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
714	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
715	C₃H₇ONO	Propyl nitrite	prono
716	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
717	CH₃CH(NH₂)COOH	Alanine	alanine
718	CH₃NHCH₂COOH	Sarcosine	sarcosine
719	NH₂CH₂CH₂COOH	β–alanine	betaalanine
720	NH₂COOC₂H₅	Urethane	urethane
721	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
722	C₅H₈O	Cyclopentanone	c120923
723	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
724	C₅H₈O	Methyl cyclopropyl ketone	c765435
725	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
726	NH₂CONHC₂H₅	Urea, ethyl-	c625525
727	C₄H₈O₂	1,3-Dioxane	dioxan13
728	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
729	C₄H₈O₂	1,4-Dioxane	dioxan14
730	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
731	C₄H₈OS	s-Ethyl thioacetate	c625605
732	C₃H₈O₃	1,2,3-Propanetriol	glycerin
733	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
734	C₄H₉NO	Butanamide	c541355
735	C₄H₉NO	Propanamide, 2-methyl-	c563837
736	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
737	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
738	C₅H₁₀O	2-Pentanone	mpk
739	C₅H₁₀O	Cyclopentanol	c96413
740	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
741	C₅H₁₀O	Pentanal	pal
742	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
743	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
744	C₅H₁₀S	Cyclopentanethiol	c1679078
745	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
746	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
747	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
748	C₄H₁₀O₂	1,3-Butanediol	budiol13
749	C₄H₁₀O₂	1,4-Butanediol	budiol14
750	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
751	C₄H₁₀OS	Diethyl sulfoxide	c70291
752	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
753	C₄H₁₁NO	Diethylhydroxylamine	c3710847
754	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
755	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
756	C₅H₁₂O	1-Pentanol	pentanol1
757	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
758	C₅H₁₂O	2-Pentanol	peol2
759	C₅H₁₂O	3-Pentanol	pentan3ol
760	C₅H₁₂O	Butane, 1-methoxy-	meobu
761	C₅H₁₂O	Propane, 1-ethoxy-	proet
762	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
763	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
764	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
765	C₅H₁₂S	1-Pentanethiol	c110667
766	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
767	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
768	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
769	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
770	C₅H₁₂S	Ethyl propyl sulfide	c4110503
771	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
772	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
773	ClCOClCO	Oxalyl chloride	oxcl
774	CF₃CN	Acetonitrile, trifluoro-	cf3cn
775	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
776	B₂F₄	Diboron tetrafluoride	b2f4
777	B₂Cl₄	Diboron tetrachloride	b2cl4
778	C₂F₄	Tetrafluoroethylene	c2f4
779	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
780	C₂FCl₃	fluorotrichloroethene	c2fcl3
781	C₂Cl₄	Tetrachloroethylene	c2cl4
782	CF₃OF	Trifluoromethylhypofluorite	cf3of
783	SOF₄	Sulfur tetrafluoride oxide	sof4
784	PF₅	Phosphorus pentafluoride	pf5
785	PCl₅	Phosphorus pentachloride	pcl5
786	SbCl₅	Antimony pentachloride	sbcl5
787	BrF₅	bromine pentafluoride	brf5
788	ClF₅	chlorinepentafluoride	clf5
789	IF₅	pentafluoroiodine	if5
790	CF₃CHO	trifluoroacetaldehyde	cf3cho
791	CCl₃CHO	trichloroacetaldehyde	ccl3cho
792	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
793	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
794	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
795	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
796	CF₃COOH	trifluoroacetic acid	cf3cooh
797	C₄H₃ClO	Furan, 2-chloro	fur2cl
798	C₄H₃ClO	Furan,3-chloro	fur3cl
799	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
800	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
801	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
802	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
803	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
804	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
805	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
806	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
807	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
808	C₆H₅CH₂	benzyl radical	benzyl
809	C₇H₇	cycloheptatrienyl radical	c7h7
810	C₆H₅CH₃	toluene	toluene
811	C₇H₈	cycloheptatriene	cht
812	C₇H₈	Norbornadiene	norbor
813	C₇H₈	Quadricyclane	qucy
814	C₇H₁₂	Norbornane	nor
815	C₇H₁₆	2-methylhexane	2mhex
816	C₇H₁₆	3-methylhexane	hex3m
817	C₇H₁₆	heptane	heptane
818	C₆H₇N	2-Methylpyridine	mp
819	C₆H₅NH₂	aniline	aniline
820	C₆H₁₃N	2-Methylpiperidine	pip2m
821	C₆H₁₃N	cyclohexanamine	cham
822	C₆H₁₅N	triethylamine	tea
823	N₂O₅	Dinitrogen pentoxide	n2o5
824	C₄H₂O₃	Maleic Anhydride	malan
825	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
826	C₅H₄O₂	furfural	furfural
827	C₆H₅O	phenoxy radical	phenoxy
828	C₅H₅NO	2(1H)-Pyridinone	c72762006
829	C₅H₅NO	2(3H)-Pyridinone	c9000048
830	C₅H₅NO	2(5H)-Pyridinone	c9000037
831	C₅H₅NO	2-Pyridinol	c109104
832	C₅H₅NO	3(2H)-Pyridinone	c9000004
833	C₅H₅NO	3(4H)-Pyridinone	c9000026
834	C₅H₅NO	3(6H)-Pyridinone	c9000015
835	C₅H₅NO	3-Pyridinol	c109002
836	C₅H₅NO	4(1H)-Pryidinone	c9000060
837	C₅H₅NO	4(3H)-Pryidinone	c9000059
838	C₅H₅NO	4-Pyridinol	c626642
839	C₆H₅OH	phenol	phenol
840	C₆H₆O	2,4-Cyclohexadienone	c24599573
841	C₆H₆O	2,5-Cyclohexadienone	c5664335
842	C₆H₅SH	Benzenethiol	phsh
843	HO₂CCHNH₂CH₂OH	Serine	serine
844	C₅H₈O₂	Acetylacetone	acac
845	C₄H₈O₂S	Sulfolane	sulfolane
846	CH(C₂H₃)₃	trivinyl methane	tvm
847	C₆H₁₀O	cyclohexanone	chexo
848	C₆H₁₂O	hexanal	c6h12o
849	C₆H₁₂O	Oxepane	oxepane
850	C₃H₇OC₃H₇	di-n-propyl ether	propr
851	CF₃COCl	trifluoroacetyl chloride	cf3cocl
852	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
853	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
854	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
855	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
856	C₆H₅F	Fluorobenzene	bzf
857	C₆H₅Cl	chlorobenzene	bzcl
858	C₆H₅Br	bromobenzene	bzbr
859	C₈H₆	Calicene	calicene
860	C₆H₅CCH	phenylacetylene	phac
861	C₈H₆	benzocyclobutadiene	bcbd
862	C₈H₆	Pentalene	pentalene
863	C₆H₅CHCH₂	Styrene	styrene
864	C₈H₈	cubane	cubane
865	C₈H₈	cyclooctatetraene	cot
866	C₆H₅CH₂CH₃	Ethylbenzene	etbz
867	CH₃C₆H₄CH₃	meta-xylene	mxylene
868	CH₃C₆H₄CH₃	paraxylene	pxylene
869	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
870	C₈H₁₆	cyclooctane	cyclooct
871	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
872	C₈H₁₈	Octane	c8h18
873	C₆H₅CN	phenyl cyanide	phcn
874	C₆H₁₂N₂	Triethylenediamine	ted
875	C₄O₄^--	squarate dianion	c4o4--
876	S₈	Octasulfur	s8
877	C₆H₄O₂	parabenzoquinone	pbq
878	C₄H₄N₂O₂	Uracil	uracil
879	C₆H₅OCH₃	Anisole	anisole
880	C₆H₁₂O₂	Methyl pivalate	c598981
881	C₆H₁₂O₂	Hexanoic acid	hexa
882	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
883	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
884	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
885	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
886	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
887	C₂F₆	hexafluoroethane	c2f6
888	IF₇	Iodine heptafluoride	if7
889	C₆H₄F₂	metadifluorobenzene	mdfb
890	C₆H₄F₂	orthodifluorobenzene	odfb
891	C₆H₄F₂	1,4-difluorobenzene	pdfb
892	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
893	C₉H₈	Indene	indene
894	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
895	C₉H₁₂	n-propyl benzene	prbz
896	C₉H₂₀	Nonane	nonane
897	C(CN)₄	tetracyanomethane	c5n4
898	C₅H₄N₄	purine	purine
899	C₈H₇N	Indole	indole
900	C₃H₃N₃O₃	cyanuric acid	cyanuric
901	C₆H₅NO₂	Nitrobenzene	c6h5no2
902	C₆H₅COOH	benzoic acid	benzo
903	CH₃COC₆H₅	acetophenone	acph
904	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
905	C₆H₃F₃	Benzene trifluoride 123	bzf3a
906	C₈H₁₈O	1-Octanol	octanol
907	C₁₀H₈	Azulene	azu
908	C₁₀H₈	naphthalene	naph
909	C₁₀H₁₆	adamantane	adamantane
910	C₆N₄	Tetracyanoethylene	tcne
911	C₆N₄^-	tetracyanoethylene anion	tcne-
912	C₁₀H₂₂	Decane	decane
913	C₄F₆	perfluorobutadiene	c4f6
914	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
915	C₃F₈	perfluoropropane	c3f8
916	Fe(CO)₅	Iron pentacarbonyl	ipc
917	Fe(C₅H₅)₂	ferrocene	fecp2
918	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
919	C₁₂H₈	Acenaphthylene	acenaph
920	C₁₂H₁₀	biphenyl	biphenyl
921	C₁₂H₁₀	Heptalene	heptalene
922	C₆H₁₂O₆	Inositol	inositol
923	C₆F₆	hexafluorobenzene	c6f6
924	S₂F₁₀	disulphur decafluoride	s2f10
925	C₁₃H₁₀	Fluorene	fluorene
926	C₁₄H₁₀	Anthracene	anth
927	C₁₄H₁₀	Phenanthrene	phenanthrene
928	C₁₄H₁₄	Bibenzyl	bibenzyl
929	C₁₂H₁₀N₂	azobenzene	azobenzene
930	C₆H₅COC₆H₅	benzophenone	benzophenone
931	C₁₆H₁₀	Pyrene	pyrene
932	C₁₈H₁₂	Tetracene	tetracene
933	C₁₉H₁₆	Triphenylmethane	tpm
934	C₂₄H₁₂	Coronene	coronene
935	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