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

List of which calculations are completed at HF /aug-cc-pVQZ

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	TiH	Titanium monohydride	⁴Φ	C_∞v
40	ZnH⁺	Zinc, protonated
41	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
42	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
43	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
44	BeH₂⁺	Beryllium dihydride cation
45	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
46	B	Boron atom	²P	K_h
47	B	Boron atom	⁴P	K_h
48	B^-	Boron atom anion	³P	K_h
49	B⁺	Boron atom cation	¹S	K_h
50	Al	Aluminum atom	²P	K_h
51	Al^-	Aluminum atom anion	³P	K_h
52	Al⁺	Aluminum atom cation	¹S	K_h
53	Sc	Scandium atom	²D	K_h
54	Sc⁺	Scandium cation	³D	K_h
55	Ga	Gallium atom	²P
56	Ga^-	Gallium atom anion	³P	O_h
57	Ga⁺	Gallium atom cation	¹S
58	BH	Boron monohydride	¹Σ	C_∞v
59	BH	Boron monohydride	³Π	C_∞v
60	BH^-	boron monohydride anion	²Π	C_∞v
61	BH^-	boron monohydride anion	⁴Σ	C_∞v
62	BH⁺	boron monohydride cation	²Σ	C_∞v
63	AlH	aluminum monohydride	¹Σ	C_∞v
64	AlH^-	aluminum monohydride anion	²Π	C_∞v
65	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
66	ScH	Scandium monohydride	¹Σ	C_∞v
67	GaH	Gallium monohydride	¹Σ	C_∞v
68	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
69	BH₂	boron dihydride	²A₁	C_2v
70	BH₂^-	boron dihydride anion	³B₁	C_2v
71	BH₂^-	boron dihydride anion	¹A₁	C_2v
72	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃	boron trihydride	¹A₁^'	D_3h
77	BH₃^-	boron trihydride anion	²A₂^"	D_3h
78	BH₃⁺	boron trihydride cation	²B₂	C_2v
79	BH₃⁺	boron trihydride cation		C_2v
80	AlH₃	aluminum trihydride	¹A₁^'	D_3h
81	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
82	AlH₃^-	aluminum trihydride anion		C_3v
83	AlH₃⁺	aluminum trihydride cation	²E	D_3h
84	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
85	ScH₃	Scandium trihydride	¹A₁^'	D_3h
86	ScH₃	Scandium trihydride	¹A₁	C_3v
87	GaH₃	Gallium trihydride	¹A₁^'	D_3h
88	BH₄	borohydride	²B₂	C_2v
89	BH₄^-	borohydride anion	¹A₁	T_d
90	C	Carbon atom	³P₀	K_h
91	C	Carbon atom	³P₁	K_h
92	C^-	Carbon atom anion	⁴S	K_h
93	C^-	Carbon atom anion	²D	K_h
94	C⁺	Carbon atom cation	²P	K_h
95	Si	Silicon atom	³P	K_h
96	Si	Silicon atom	¹S	K_h
97	Si^-	Silicon atom anion	⁴S	K_h
98	Si⁺	Silicon atom cation	²P	K_h
99	Ge	Germanium atom	³P	K_h
100	Ge^-	Germanium anion	⁴S	K_h
101	Ge⁺	Germanium cation	²P	K_h
102	CH	Methylidyne	²Π_1/2	C_∞v
103	CH	Methylidyne	⁴Σ^-	C_∞v
104	CH^-	methylidyne anion	³Σ	C_∞v
105	CH⁺	Methylidyne cation	¹Σ	C_∞v
106	SiH	Silylidyne	²Π	C_∞v
107	SiH^-	silicon monohydride anion	³Σ	C_∞v
108	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
109	GeH	germylidene	²Π	C_∞v
110	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
111	CH₂	Methylene	³B₁	C_2v
112	CH₂	Methylene	³Σ_G	D_∞h
113	CH₂	Methylene	¹A₁	C_2v
114	CH₂^-	methylene anion	²B₁	C_2v
115	CH₂⁺	methylene cation	²A₁	C_2v
116	CH₂⁺	methylene cation	²Π	D_∞h
117	SiH₂	silicon dihydride	¹A₁	C_2v
118	SiH₂	silicon dihydride	³B₁	C_2v
119	SiH₂^-	silicon dihydride anion	²B₁	C_2v
120	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
121	GeH₂	germylene	¹A₁	C_2v
122	GeH₂^-	germylene anion	²B₁	C_2v
123	CH₃	Methyl radical	²A₁	D_3h
124	CH₃^-	methyl anion	¹A₁	C_3v
125	CH₃⁺	methyl cation	¹A₁^'	D_3h
126	SiH₃	Silyl radical	²A₁	C_3v
127	SiH₃^-	Silyl anion	¹A₁	C_3v
128	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
129	GeH₃	Germyl radical	²A₁	C_3v
130	GeH₃⁺	germyl cation	¹A₁^'	D_3h
131	CD₄	methane-d4	¹A₁	T_d
132	CH₂D₂	methane-d2	¹A₁	C_2v
133	CH₃D	methane-d	¹A₁	C_3v
134	CH₄	Methane	¹A₁	T_d
135	CH₄⁺	Methane cation	²B₁	C_2v
136	CH₄⁺	Methane cation	²T₂	T_d
137	CH₄⁺	Methane cation	²B₂	D_2d
138	CHD₃	methane-d3	¹A₁	C_3v
139	SiH₂D₂	silane-d2
140	SiH₄	Silane	¹A₁	T_d
141	GeH₄	Germane	¹A₁	T_d
142	SiH₅⁺	Silane, protonated
143	N	Nitrogen atom	⁴S	K_h
144	N^-	Nitrogen atom anion	³S	K_h
145	N⁺	Nitrogen atom cation	³P	K_h
146	P	Phosphorus atom	⁴S	K_h
147	P^-	Phosphorus atom anion	³P	K_h
148	P⁺	Phosphorus atom cation	³P	K_h
149	V	Vanadium atom	⁴F	K_h
150	V⁺	Vanadium atom cation	⁵D	K_h
151	As	Arsenic atomic	⁴S	K_h
152	As^-	Arsenic anion	³P	K_h
153	As⁺	Arsenic cation	³P	K_h
154	NH	Imidogen	³Σ^-	C_∞v
155	NH	Imidogen	¹Σ⁺	C_∞v
156	NH^-	Imidogen anion	²Π	C_∞v
157	NH⁺	imidogen cation	²Π	C_∞v
158	PH	phosphorus monohydride	³Σ^-	C_∞v
159	PH	phosphorus monohydride	¹Δ	C_∞v
160	PH^-	phosphorus monohydride anion	²Π	C_∞v
161	PH⁺	phosphorus monohydride cation	²Π	C_∞v
162	AsH	Arsenic monohydride	³Σ	C_∞v
163	AsH	Arsenic monohydride	¹Σ	C_∞v
164	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
165	ND₂	Amidogen-d2	²B₁	C_2v
166	NH₂	Amino radical	²B₁	C_2v
167	NH₂^-	amino anion	¹A₁	C_2v
168	NH₂⁺	Amino cation	³B₁	C_2v
169	NH₂⁺	Amino cation	¹A₁	C_2v
170	PH₂	Phosphino radical	²B₁	C_2v
171	PH₂^-	Phosphino anion	¹A₁	C_2v
172	PH₂⁺	Phosphino cation	¹A₁	C_2v
173	AsH₂	Arsenic dihydride	²A₁	C_2v
174	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
175	ND₃	Ammonia-d3	¹A₁	C_3v
176	NH₃	Ammonia	¹A₁	C_3v
177	NH₃^-	Ammonia anion	²A₁	C_3v
178	NH₃⁺	ammonia cation	²A₂^"	D_3h
179	PH₃	Phosphine	¹A₁	C_3v
180	PH₃⁺	Phosphine cation	²A₁	C_3v
181	AsH₃	Arsine	¹A₁	C_3v
182	AsH₃⁺	Arsine cation	²A₁	C_3v
183	AsH₄⁺	Arsonium
184	NH₄	Ammonium radical
185	NH₄⁺	ammonium cation	¹A₁	T_d
186	PH₄	Phosphoranyl radical
187	PH₄⁺	phosphonium cation
188	O	Oxygen atom	³S	K_h
189	O^-	Oxygen atom anion	²P	K_h
190	O⁺	Oxygen atom cation	⁴S	K_h
191	S	Sulfur atom	³P	K_h
192	S	Sulfur atom
193	S^-	Sulfur atom anion	²P	K_h
194	S⁺	Sulfur atom cation	⁴S	K_h
195	Se	Selenium atom	³P	K_h
196	Se^-	Selenium atom anion	²P	K_h
197	Se⁺	Selenium atom cation	⁴S	K_h
198	DO	Hydroxyl-d	²Π	C_∞v
199	OH	Hydroxyl radical	²Π	C_∞v
200	OH^-	hydroxide anion	¹Σ	C_∞v
201	OH⁺	hydoxyl cation	³Σ	C_∞v
202	OH⁺	hydoxyl cation	¹Σ	C_∞v
203	DS	Mercapto-d	²Π	C_∞v
204	HS	Mercapto radical	²Π	C_∞v
205	HS^-	mercapto anion	¹Σ	C_∞v
206	HS⁺	sulfur monohydride cation	³Σ	C_∞v
207	CrH	Chromium hydride	⁶Σ	C_∞v
208	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
209	HSe	Selenium monohydride	²Π	C_∞v
210	HSe^-	selenium monohydride anion	¹Σ	C_∞v
211	HSe⁺	selenium monohydride cation	³Σ	C_∞v
212	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
213	D₂O	Deuterium oxide	¹A₁	C_2v
214	H₂O	Water	¹A₁	C_2v
215	H₂O^-	water anion	²A₁	C_2v
216	H₂O^-	water anion	²A^'	C_s
217	H₂O⁺	water cation	²B₁	C_2v
218	HDO	Water-d1	¹A₁	C_2v
219	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
220	H₂S	Hydrogen sulfide	¹A₁	C_2v
221	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
222	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
223	H₂Se	Hydrogen selenide	¹A₁	C_2v
224	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
225	H₃O⁺	hydronium cation	¹A₁	C_3v
226	H₃S⁺	Sulfonium cation	¹A₁	C_3v
227	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
228	F	Fluorine atom	²P	K_h
229	F^-	Fluorine atom anion	¹S	K_h
230	F⁺	Fluorine atom cation	³S	K_h
231	F⁺	Fluorine atom cation	¹D	K_h
232	Cl	Chlorine atom	²P	K_h
233	Cl^-	Chlorine atom anion	¹S	K_h
234	Cl⁺	Chlorine atom cation	³P	K_h
235	Cl⁺	Chlorine atom cation	¹D	K_h
236	Br	Bromine atom	²P	K_h
237	Br^-	Bromine atom anion	¹S	K_h
238	Br⁺	Bromine atom cation	³P	K_h
239	DF	Hydrofluoric acid-d	¹Σ	C_∞v
240	HF	Hydrogen fluoride	¹Σ	C_∞v
241	HF^-	hydrogen fluoride anion	²Σ	C_∞v
242	HF⁺	hydrogen fluoride cation	²Π	C_∞v
243	DCl	Hydrochloric acid-d	¹Σ	C_∞v
244	HCl	Hydrogen chloride	¹Σ	C_∞v
245	HCl^-	hydrogen chloride anion	²Σ	C_∞v
246	HCl⁺	hydrogen chloride cation	²Π	C_∞v
247	HBr	hydrogen bromide	¹Σ	C_∞v
248	HBr^-	hydrogen bromide anion	²Σ	C_∞v
249	HBr⁺	hydrogen bromide cation	²Π	C_∞v
250	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
251	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
252	Ne	Neon atom	¹S	K_h
253	Ne	Neon atom
254	Ne^-	Neon atom anion	²S	K_h
255	Ne⁺	Neon atom cation	²P	K_h
256	Ar	Argon atom	¹S	K_h
257	Ar^-	Argon atom anion	²S	K_h
258	Ar⁺	Argon atom cation	²P	K_h
259	Kr	Krypton atom	¹S	K_h
260	Kr⁺	Krypton cation	²P	K_h
261	HeLi⁺	Helium Lithium cation
262	NeH	neon hydrogen	²Σ	C_∞v
263	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
264	ArH⁺	Argon hydride cation	¹Σ	C_∞v
265	KrH⁺	Protonated Krypton	¹Σ	C_∞v
266	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
267	Li₂	Lithium diatomic	¹Σ_g	D_∞v
268	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
269	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
270	NaLi	lithium sodium	¹Σ	C_∞v
271	NaLi^-	lithium sodium anion	²Σ	C_∞v
272	NaLi⁺	lithium sodium cation	²Σ	C_∞v
273	Na₂	Sodium diatomic	¹Σ_g	D_∞h
274	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
275	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
276	LiBe	Lithium Beryllium	²Σ	C_∞v
277	LiMg	Lithium magnesium	²Σ	C_∞v
278	NaBe	Sodium Beryllium	²Σ	C_∞v
279	NaMg	Sodium Magnesium	²Σ	C_∞v
280	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
281	Be₂	Beryllium diatomic	³Π_g	D_∞h
282	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
283	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
284	BeMg	Beryllium Magnesium	¹Σ	C_∞v
285	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
286	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
287	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
288	LiB	Lithium boride	³Π	C_∞v
289	LiAl	Lithium Aluminum
290	NaAl	Sodium aluminum	¹Σ	C_∞v
291	BeB	Beryllium monoboride	²Π	C_∞v
292	B₂	Boron diatomic	³Σ_g	D_∞h
293	B₂	Boron diatomic	¹Σ_g	D_∞h
294	B₂	Boron diatomic	⁵Σ_u	D_∞h
295	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
296	B₂⁺	Boron diatomic cation	²Π	D_∞h
297	BAl	Boron Aluminum	³Σ	C_∞v
298	Al₂	Aluminum diatomic	³Σ_g	D_∞h
299	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
300	BGa	Boron Gallium	³Σ	C_∞v
301	AlGa	Aluminum Gallium	³Σ	C_∞v
302	AlGa	Aluminum Gallium	¹Σ	C_∞v
303	Ga₂	Gallium diatomic	³P_iu
304	HBBH	Diborane(2)	³Σ_G	D_∞h
305	LiBH₄	Lithium borohydride	¹A₁	C_3v
306	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
307	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
308	B₂H₆	Diborane	¹A_g	D_2h
309	B₂H₆⁺	Diborane cation
310	Al₂H₆	dialane	¹A_G	D_2h
311	Ga₂H₆	digallane	¹A_G	D_2h
312	LiC	Lithium Carbide	⁴Σ	C_∞v
313	BeC	Beryllium Carbide	³Σ^-	C_∞v
314	BeC	Beryllium Carbide
315	BC	boron monocarbide	⁴Σ^-	C_∞v
316	BC	boron monocarbide	²Π	C_∞v
317	BC^-	boron monocarbide anion	³Π_u	C_∞v
318	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
319	BC⁺	boron monocarbide cation	³Σ	C_∞v
320	BC⁺	boron monocarbide cation	¹Σ	C_∞v
321	AlC	Aluminum carbide	⁴Σ	C_∞v
322	BSi	Boron silicide	⁴Σ	C_∞v
323	BSi	Boron silicide	²Σ	C_∞v
324	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
325	C₂	Carbon diatomic	³Π_u	D_∞h
326	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
328	C₂⁺	carbon diatomic cation	²Π	D_∞h
329	SiC	silicon monocarbide	³Σ	C_∞v
330	SiC	silicon monocarbide	¹Σ	C_∞v
331	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
332	SiC⁺	silicon monocarbide cation	²Π	C_∞v
333	Si₂	Silicon diatomic	³Σ_g	D_∞h
334	Si₂	Silicon diatomic	¹Σ_g	D_∞h
335	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
336	Si₂⁺	silcon diatomic cation	²Π	D_∞h
337	GeC	Germanium monocarbide	¹Σ	C_∞v
338	GeC	Germanium monocarbide
339	SiGe	Silicon Germanium
340	Ge₂	Germanium diatomic	³Σ_g	D_∞h
341	C₂H	Ethynyl radical	²Σ	C_∞v
342	C₂H^-	Ethynyl anion	¹Σ	C_∞v
343	C₂H⁺	Ethynyl cation	³Π	C_∞v
344	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
345	C₂H₂	Acetylene	¹Σ_g	D_∞h
346	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
347	C₂H₂⁺	acetylene cation
348	CCH₂	vinylidene	¹A₁	C_2v
349	CCH₂	vinylidene	³B₂	C_2v
350	H₂CC^-	vinylidene anion
351	HCCH^-	acetylene anion
352	HCCH^-	acetylene anion
353	Si₂H₂	disilyne
354	Si₂H₂	disilyne
355	Si₂H₂	disilyne
356	Si₂H₂	disilyne
357	CH₃Li	methyl lithium	¹A₁	C_3v
358	CH₂BH	methyleneborane	¹A₁	C_2v
359	C₂H₃	vinyl	²A^'	C_s
360	C₂H₃^-	vinyl anion	¹A^'	C_s
361	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
362	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
363	C₂H₄	Ethylene	¹A_g	D_2h
364	C₂H₄^-	Ethylene anion	²B_2g	D_2h
365	C₂H₄^-	Ethylene anion	²A_g	C_2h
366	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
367	C₂H₄⁺	Ethylene cation	²B₃	D₂
368	CH₃CH	methylmethylene	³A^"	C_s
369	CH₂SiH₂	silaethylene	¹A₁	C_2v
370	Si₂H₄	Disilene
371	Si₂H₄	Disilene
372	Si₂H₄	Disilene
373	CH₃BH₂	methylborane	¹A^'	C_s
374	C₂H₅	Ethyl radical	²A^'	C_s
375	C₂H₅^-	Ethyl anion	¹A^'	C_s
376	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
377	C₂H₆	Ethane	¹A_1g	D_3d
378	C₂H₆	Ethane	¹A₁^'	D_3h
379	C₂H₆⁺	ethane cation	²B_g	C_2h
380	C₂H₆⁺	ethane cation	²A_g	C_i
381	CH₃SiH₃	methyl silane	¹A₁	C₃
382	Si₂H₆	disilane	¹E_u	D_3d
383	GeH₃CH₃	methyl germane	¹A₁	C_3v
384	C₂H₇⁺	Ethane, protonated	¹A	C₂
385	LiN	Lithium Nitride	³Σ	C_∞v
386	LiN	Lithium Nitride	¹Σ	C_∞v
387	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
388	LiP	Lithium monophosphide
389	LiP	Lithium monophosphide
390	BeN	Beryllium mononitride	⁴Σ	C_∞v
391	BeN	Beryllium mononitride	²Π	C_∞v
392	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
393	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
394	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
395	MgN	Magnesium Nitride
396	MgN	Magnesium Nitride
397	BN^-	boron nitride anion	²Σ	C_∞v
398	AlN^-	aluminum mononitride anion	²Σ	C_∞v
399	AlN⁺	aluminum mononitride cation	²Π	C_∞v
400	BP	Boron monophosphide	³Π	C_∞v
401	BP	Boron monophosphide	¹Σ	C_∞v
402	AlP	Aluminum monophosphide	³Σ	C_∞v
403	AlP	Aluminum monophosphide	³Π	C_∞v
404	AlP	Aluminum monophosphide	¹Σ	C_∞v
405	GaN	Gallium mononitride	³Π	C_∞v
406	GaN	Gallium mononitride	¹Σ	C_∞v
407	GaP	Gallium monophosphide	³Σ	C_∞v
408	GaP	Gallium monophosphide	¹Σ	C_∞v
409	GaAs	Gallium arsenide	³Π
410	GaAs	Gallium arsenide	¹Σ
411	BN	boron nitride	³Π	C_∞v
412	BN	boron nitride	¹Σ	C_∞v
413	BN⁺	boron nitride cation	²Π	C_∞v
414	AlN	Aluminum nitride	³Π_i	C_∞v
415	AlN	Aluminum nitride	¹Σ	C_∞v
416	CN	Cyano radical	²Σ	C_∞v
417	CN^-	cyanide anion	¹Σ	C_∞v
418	CN⁺	Cyano cation	¹Σ	C_∞v
419	CP	Carbon monophosphide	²Σ	C_∞v
420	CP^-	carbon monophosphide anion	¹Σ	C_∞v
421	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
422	SiN	Silicon nitride	²Σ	C_∞v
423	SiN^-	silicon mononitride anion	¹Σ	C_∞v
424	SiN⁺	silicon mononitride cation	³Π	C_∞v
425	SiP	Silicon monophosphide	²Π	C_∞v
426	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
427	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
428	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
429	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
430	N₂	Nitrogen diatomic
431	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
432	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
433	PN	Phosphorus mononitride	¹Σ	C_∞v
434	PN^-	phosphorus nitride anion	²Π	C_∞v
435	PN⁺	phosphorus nitride cation	²Π	C_∞v
436	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
437	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
438	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
439	AsN	Arsenic mononitride	¹Σ	C_∞v
440	AsP	Arsenic monophosphide	¹Σ	C_∞v
441	HNB	hydrogen nitrogen boron	²Σ	C_∞v
442	HNC	hydrogen isocyanide	¹Σ	C_∞v
443	HCN	Hydrogen cyanide	¹Σ	C_∞v
444	HCN^-	Hydrogen cyanide anion	²A^'	C_s
445	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
446	HNC⁺	hydrogen isocyanide cation
447	HCP	Phosphaethyne	¹Σ	C_∞v
448	HCP⁺	Phosphaethyne cation
449	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
450	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
451	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
452	LiNH₂	lithium amide
453	HBNH	Boranimine	¹Σ	C_∞v
454	CNH₂	Aminomethylidyne radical	²B₂	C_2v
455	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
456	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
457	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
458	HCNH	methyleneazane	²A^'	CS cis
459	HCNH	methyleneazane	²A^'	CS trans
460	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
461	H₂NN	Isodiazene
462	N₂H₂	(E)-diazene	¹A_g	C_2h
463	N₂H₂	(Z)-Diazene	¹A₁	C_2v
464	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
465	CH₂NH	Methanimine	¹A^'	C_s
466	CH₂NH⁺	Methanimine cation
467	CHNH₂	aminomethylene
468	CHNH₂⁺	Aminocarbene cation
469	CH₂PH	Phosphaethene	¹A^'	C_s
470	BH₂NH₂	Boranamine
471	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
472	N₂H₄	Hydrazine	¹A	C₂
473	N₂H₄⁺	hydrazine cation	²A_G	C_2h
474	P₂H₄	Diphosphine	¹A	C₂
475	CH₃NH₂	methyl amine	¹A^'	C_s
476	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
477	CH₃PH₂	Methyl phosphine	¹A^'	C_s
478	SiH₃NH₂	Silane, amino
479	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
480	BH₃PH₃	borane phosphine
481	BH₃NH₃	borane ammonia	¹A₁	C_3v
482	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
483	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
484	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
485	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
486	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
487	N₂H₇⁺	ammonia ammonium dimer
488	LiO	lithium oxide	²Σ	C_∞v
489	LiO^-	lithium oxide anion	¹Σ	C_∞v
490	LiO^-	lithium oxide anion	³Σ	C_∞v
491	LiO⁺	lithium oxide cation	³Σ	C_∞v
492	LiO⁺	lithium oxide cation	¹Σ	C_∞v
493	LiS	Lithium monosulfide	²Π	C_∞v
494	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
495	NaO	sodium monoxide	²Σ	C_∞v
496	NaO^-	sodium oxide anion	¹Σ	C_∞v
497	NaO⁺	sodium oxide cation	³Σ	C_∞v
498	NaS	Sodium sulfide	²Π	C_∞v
499	LiSe	Lithium monoselenide
500	BeO	beryllium oxide	¹Σ	C_∞v
501	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
502	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
503	BeS	beryllium sulfide	¹Σ	C_∞v
504	MgO	magnesium oxide	¹Σ⁺	C_∞v
505	MgO⁺	magnesium oxide cation	²Π	C_∞v
506	MgS	magnesium sulfide	¹Σ	C_∞v
507	MgS^-	magnesium sulfide anion	²Σ	C_∞v
508	MgS⁺	magnesium sulfide cation	²Π	C_∞v
509	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
510	BO	boron monoxide	²Σ	C_∞v
511	BO^-	boron monoxide anion	¹Σ	C_∞v
512	AlO	Aluminum monoxide	²Σ	C_∞v
513	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
514	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
515	BS	boron sulfide	²Σ	C_∞v
516	BS^-	boron monosulfide anion	¹Σ	C_∞v
517	BS⁺	boron monosulfide cation	¹Σ	C_∞v
518	AlS	Aluminum sulfide	²Σ	C_∞v
519	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
520	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
521	ScO	Scandium monoxide	²Σ	C_∞v
522	GaO	Gallium monoxide	²Σ	C_∞v
523	GaS	Gallium monosulfide
524	BO⁺	boron monoxide cation	¹Σ	C_∞v
525	CO	Carbon monoxide	¹Σ	C_∞v
526	CO	Carbon monoxide	³Π	C_∞v
527	CO^-	carbon monoxide anion	²Π	C_∞v
528	CO⁺	carbon monoxide cation	²Σ	C_∞v
529	CS	carbon monosulfide	¹Σ	C_∞v
530	CS^-	carbon monosulfide anion	²Π	C_∞v
531	SiO	Silicon monoxide	¹Σ	C_∞v
532	SiO^-	silicon monoxide anion	²Π	C_∞v
533	SiO⁺	silicon monoxide cation	²Σ	C_∞v
534	SiS	silicon monosulfide	¹Σ	C_∞v
535	SiS^-	silicon monosulfide anion	²Π	C_∞v
536	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
537	TiO	Titanium monoxide	³Δ	C_∞v
538	CSe	Carbon monoselenide	¹Σ	C_∞v
539	CSe^-	Carbon monoselenide anion	²Π	C_∞v
540	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
541	GeO	Germanium monoxide	¹Σ	C_∞v
542	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
543	GeS	Germanium monosulfide	¹Σ	C_∞v
544	SiSe	Silicon Monoselenide
545	SiSe⁺	Silicon Monoselenide cation
546	GeSe	Germanium monoselenide
547	NO	Nitric oxide	²Π	C_∞v
548	NO^-	nitric oxide anion	³Σ	C_∞v
549	NO^-	nitric oxide anion	¹Δ	C_∞v
550	NO⁺	nitric oxide cation	¹Σ	C_∞v
551	NS	Mononitrogen monosulfide	²Π	C_∞v
552	NS^-	nitrogen sulfide anion	³Σ	C_∞v
553	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
554	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
555	PO	Phosphorus monoxide	²Π	C_∞v
556	PO^-	phosphorus monoxide anion	³Σ	C_∞v
557	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
558	PS	phosphorus sulfide	²Σ	C_∞v
559	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
560	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
561	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
562	VO	Vanadium monoxide	⁴Σ^-
563	NSe	Nitrogen monoselenide	²Π	C_∞v
564	AsS	Arsenic monosulfide	²Π	C_∞v
565	PSe	Phosphorus monoselenide	²Π	C_∞v
566	AsSe	Arsenic monoselenide	²Π	C_∞v
567	O₂	Oxygen diatomic	³Σ_g	D_∞h
568	O₂	Oxygen diatomic	¹Δ_g	D_∞h
569	O₂^-	oxygen diatomic anion	²Π	D_∞h
570	O₂^--	dioxygen dianion
571	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
572	SO	Sulfur monoxide	³Σ	C_∞v
573	SO	Sulfur monoxide	¹Σ	C_∞v
574	SO^-	sulfur monoxide anion	²Π	C_∞v
575	SO⁺	sulfur monoxide cation	²Π	C_∞v
576	S₂	Sulfur diatomic	³Σ_g	D_∞h
577	S₂	Sulfur diatomic	¹Σ	D_∞h
578	S₂^-	sulfur diatomic anion	²Π	D_∞h
579	S₂⁺	sulfur diatomic cation	²Π	D_∞h
580	SeO	Selenium monoxide	³Σ	C_∞v
581	SeO	Selenium monoxide	¹?	C_∞v
582	SeO^-	selenium monoxide anion	²Π	C_∞v
583	SeO⁺	selenium monoxide cation	²Π	C_∞v
584	SeS^-	selenium monosulfide anion	²Π	C_∞v
585	SeS⁺	selenium monosulfide cation	²Π	C_∞v
586	Se₂	Selenium diatomic	³Σ_g	D_∞h
587	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
588	Se₂^-	selenium diatomic anion	²Π	D_∞h
589	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
590	LiOH	lithium hydroxide	¹Σ	C_∞v
591	NaOH	sodium hydroxide	¹Σ	C_∞v
592	BeOH	beryllium monohydroxide	²A^'	C_s
593	BeOH	beryllium monohydroxide	²Σ	C_∞v
594	MgOH	magnesium hydroxide	²A^'	C_s
595	HBO	Boron hydride oxide	¹Σ	C_∞v
596	HBS	hydrogen boron sulfide	¹Σ	C_∞v
597	COH	Hydroxymethylidyne
598	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
599	HCO	Formyl radical	²A^'	C_s
600	HCO^-	formyl anion	¹A^'	C_s
601	HCO⁺	Formyl cation	¹Σ	C_∞v
602	HCS^-	Thioformyl anion	¹A^'	C_s
603	HCS⁺	Thioformyl cation	¹Σ	C_∞v
604	HNO	Nitrosyl hydride	¹A^'	C_s
605	HNO^-	Nitrosyl hydride anion	²A^"	C_s
606	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
607	NOH	Hydroxyimidogen	³A^"	C_s
608	NOH⁺	O-protonated nitric oxide	²A^'	C_s
609	HNS	Sulfur imide	¹A^'	C_s
610	HNS^-	Sulfur imide anion	²A	C_s
611	HO₂	Hydroperoxy radical	²A^"	C_s
612	HO₂^-	Hydroperoxy anion	¹A^'	C_s
613	HO₂⁺	Hydroperoxy cation	³A^"	C_s
614	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
615	HSO⁺	Sulfur Monoxide, S-protonated
616	SOH	Sulfur Hydroxide
617	SOH⁺	Sulfur Monoxide, protonated
618	HS₂	Thiosulfeno radical	²A^"	C_s
619	H₂CO	Formaldehyde	¹A₁	C_2v
620	H₂CO^-	formaldehyde anion	²A^'	C_s
621	H₂CO^-	formaldehyde anion
622	H₂CO⁺	formaldehyde cation	²B₂	C_2v
623	HOCH	hydroxycarbene	¹A^'	CS trans
624	HOCH	hydroxycarbene	¹A^'	CS cis
625	H₂CS	Thioformaldehyde	¹A₁	C_2v
626	H₂CS^-	thioformaldehyde anion
627	H₂CS^-	thioformaldehyde anion
628	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
629	H₂CSe	Selenoformaldehyde
630	H₂NO	nitroxide	²B₁	C_2v
631	H₂NO	nitroxide	²A^'	C_s
632	H₂O₂	Hydrogen peroxide	¹A	C₂
633	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
634	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
635	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
636	H₂OO	water oxide
637	HOSH	hydrogen thioperoxide
638	H₂S₂	Disulfane	¹A	C₂
639	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
640	H₂Se₂	hydrogen diselenide
641	CH₂OH	Hydroxymethyl radical	²A	C₁
642	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
643	CH₃O	Methoxy radical	²A^'	C₁
644	CH₃O^-	methoxy anion	¹A₁	C_3v
645	CH₃O⁺	Methoxy cation	³A₁	C_3v
646	CH₃S	thiomethoxy	²A^'	C_3v
647	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
648	NH₂OH	hydroxylamine	¹A^'	C_s
649	NH₂OH⁺	Hydroxylamine cation
650	NH₃O	Ammonia Oxide	¹A₁	C_3v
651	H₂POH	Phosphinous acid	¹A₁^'	CS trans
652	H₂POH	Phosphinous acid	¹A₁^'	CS cis
653	H₃PO	Phosphine oxide	¹A₁	C_3v
654	NH₂SH	Thiohydroxylamine
655	CH₃OH	Methyl alcohol	¹A^'	C_s
656	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
657	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
658	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
659	CH₃SH	Methanethiol	¹A^'	C_s
660	CH₃SH⁺	Methanethiol cation	²A^"	C_s
661	SiH₃OH	silanol
662	CH₃SeH	Methane selenol	¹A^'	C_s
663	NH₂OH₂⁺	protonated hydroxylamine
664	NH₃OH⁺	N-protonated hydroxylamine
665	H₂OH₂O	water dimer	¹A^'	C_s
666	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
667	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
668	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
669	LiF	lithium fluoride	¹Σ	C_∞v
670	LiCl	lithium chloride	¹Σ	C_∞v
671	LiCl^-	lithium chloride anion	²Σ	C_∞v
672	LiCl⁺	lithium chloride cation	²Π	C_∞v
673	NaF	sodium fluoride	¹Σ	C_∞v
674	NaF^-	sodium fluoride anion	²Σ	C_∞v
675	NaF⁺	sodium fluoride cation	²Σ	C_∞v
676	NaCl	Sodium Chloride	¹Σ	C_∞v
677	NaCl^-	sodium chloride anion	²Σ	C_∞v
678	NaCl⁺	sodium chloride cation	²Π	C_∞v
679	LiBr	Lithium Bromide	¹Σ	C_∞v
680	NaBr	Sodium Bromide	¹Σ	C_∞v
681	LiF^-	lithium fluoride anion	²Σ	C_∞v
682	LiF⁺	lithium fluoride cation	²Π	C_∞v
683	BeF	Beryllium monofluoride	²Σ	C_∞v
684	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
685	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
686	BeCl	beryllium monochloride	²Σ	C_∞v
687	MgF	Magnesium monofluoride	²Σ	C_∞v
688	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
689	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
690	MgCl	magnesium monochloride	²Σ	C_∞v
691	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
692	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
693	ZnF	Zinc monofluoride	²Σ	C_∞v
694	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
695	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
696	BF	Boron monofluoride	¹Σ	C_∞v
697	BF^-	Boron monofluoride anion	²Π	C_∞v
698	BF⁺	Boron monofluoride cation	²Σ	C_∞v
699	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
700	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
701	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
702	BCl	boron monochloride	¹Σ	C_∞v
703	BCl^-	boron monochloride anion	²Π	C_∞v
704	BCl⁺	boron monochloride cation	²Σ	C_∞v
705	AlCl	Aluminum monochloride	¹Σ	C_∞v
706	ScF	Scandium monofluoride	¹Σ	C_∞v
707	BBr	Boron monobromide	¹Σ	C_∞v
708	GaF	Gallium monofluoride	¹Σ	C_∞v
709	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
710	AlBr	Aluminum monobromide
711	GaCl	Gallium monochloride	¹Σ_G	C_∞v
712	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
713	GaBr	Gallium monobromide
714	CF	Fluoromethylidyne	²Π	C_∞v
715	CF^-	carbon monofluoride anion	¹Σ	C_∞v
716	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
717	CCl	carbon monochloride	²Π	C_∞v
718	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
719	SiF	silicon monofluoride	²Π	C_∞v
720	SiF^-	silicon monofluoride anion	³Σ	C_∞v
721	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
722	SiCl	Clorosilylidyne	²Π	C_∞v
723	SiCl^-	silicon monochloride anion	³Σ	C_∞v
724	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
725	CBr	Carbon monobromide	²Π	C_∞v
726	GeF	Germanium monofluoride	²Π	C_∞v
727	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
728	GeCl	Germanium monochloride	²Π	C_∞v
729	GeCl⁺	Germanium monochloride cation
730	SiBr	Silicon monobromide	²Π	C_∞v
731	SiBr⁺	Silicon monobromide cation
732	NF	nitrogen fluoride	³Σ	C_∞v
733	NF	nitrogen fluoride	¹Σ	C_∞v
734	NF^-	nitrogen monofluorine anion	²Π	C_∞v
735	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
736	NCl	nitrogen monochloride	³Σ	C_∞v
737	NCl	nitrogen monochloride	¹Σ	C_∞v
738	NCl^-	nitrogen monochloride anion	²Π	C_∞v
739	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
740	PF	phosphorus monofluoride	³Σ	C_∞v
741	PF	phosphorus monofluoride	¹Δ	C_∞v
742	PF^-	phosphorus monofluoride anion	²Π	C_∞v
743	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
744	PCl	phosphorus chloride	³Σ	C_∞v
745	PCl	phosphorus chloride	¹Σ	C_∞v
746	PCl^-	phosphorus monochloride anion	²Π	C_∞v
747	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
748	AsF	Arsenic monofluoride	³Σ	C_∞v
749	AsF	Arsenic monofluoride	¹Δ	C_∞v
750	NBr	nitrogen monobromide	³Σ^-	C_∞v
751	AsCl	Arsenic monochloride	³Σ	C_∞v
752	PBr	Phosphorus monobromide
753	FO	Oxygen monofluoride	²Π	C_∞v
754	FO^-	flourine oxide anion	¹Σ	C_∞v
755	FO⁺	fluorine monoxide cation	³Σ	C_∞v
756	ClO	Monochlorine monoxide	²Π	C_∞v
757	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
758	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
759	SF	Monosulfur monofluoride	²Π	C_∞v
760	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
761	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
762	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
763	SCl	sulfur monochloride	²Π	C_∞v
764	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
765	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
766	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
767	BrO	Bromine monoxide	²Π	C_∞v
768	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
769	BrO⁺	Bromine monoxide cation
770	SeF	Selenium monofluoride	²Π	C_∞v
771	SBr	Sulfur monobromide radical
772	SBr⁺	Sulfur monobromide cation
773	SeCl	Selenium monochloride	²Π	C_∞v
774	SeBr	Selenium monobromide
775	BrCl	Bromine monochloride	¹Σ	C_∞v
776	F₂	Fluorine diatomic	¹Σ_g	D_∞h
777	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
778	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
779	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
780	ClF⁺	clorine monofluoride cation	²Π	C_∞v
781	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
782	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
783	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
784	BrF	Bromine monofluoride	¹Σ	C_∞v
785	Br₂	Bromine diatomic	¹Σ_g	D_∞h
786	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
787	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
788	HCF	Fluoromethylene	¹A^'	C_s
789	HCF	Fluoromethylene	³A^"	C_s
790	HCCl	Chloromethylene	¹A^'	C_s
791	HCCl	Chloromethylene	³A^"	C_s
792	HSiF	fluorosilylene
793	HSiCl	Chlorosilylene
794	HSiBr	monobromosilylene
795	CHBr	bromomethylene	¹A^'	C_s
796	CHBr	bromomethylene	³A^"	C_s
797	HOF	Hypofluorous acid	¹A^'	C_s
798	DOCl	Hypochlorous acid-d	¹A^'	C_s
799	HOCl	hypochlorous acid	¹A^'	C_s
800	HOCl⁺	hypochlorous acid cation
801	HOBr	Hypobromous acid	¹A^'	C_s
802	HOBr⁺	Hypobromous acid cation	²A^"	C_s
803	F₂H⁺	Fluorine, protonated	¹A^'	C_s
804	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
805	ClFH⁺	Chlorine fluoride, F-protonated
806	FClH⁺	Chlorine fluoride, Cl-protonated
807	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
808	CH₂Br	bromomethyl radical
809	CH₂F	fluoromethyl radical	²A	C_s
810	CH₂F⁺	fluoromethyl cation
811	CH₂Cl⁺	chloromethyl cation
812	CH₂Cl	chloromethyl radical	²A^'	C_s
813	CH₂Cl	chloromethyl radical	²B₁	C_2v
814	NH₂F	monofluoroamine	¹A^'	C_s
815	NH₂Cl	chloramine	¹A^'	C_s
816	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
817	CH₃F⁺	methyl fluoride cation
818	CD₃F	methylfluoride-d3	¹A₁	C_3v
819	CH₃F	Methyl fluoride	¹A₁	C_3v
820	CD₃Cl	methyl chloride d3	¹A₁	C_3v
821	CH₃Cl	Methyl chloride	¹A₁	C_3v
822	CH₃Cl⁺	Methyl chloride cation
823	SiH₃F	monofluorosilane	¹A₁	C_3v
824	SiH₃Cl	chlorosilane	¹A₁	C₁
825	CH₃Br	methyl bromide	¹A₁	C_3v
826	GeH₃F	monofluorogermane
827	GeH₃Cl	monochlorogermane
828	NH₃Cl⁺	protonated monochloroammonia
829	CH₃ClH⁺	methyl chloride, protonated
830	NH₄Cl	Ammonium chloride
831	LiNe⁺	Lithium Neon cation
832	Ne₂	Neon diatomic	¹Σ_g	D_∞h
833	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
834	Ar₂	Argon diatomic	¹S_g	D_∞h
835	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
836	Li₃	Lithium trimer	²B₂	C_2v
837	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
838	C₃	carbon trimer	¹Σ_g	D_∞h
839	C₃	carbon trimer	¹A₁	C_2v
840	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
841	SiC₂	Silicon dicarbide
842	C₃H₃^-	Propargyl anion	¹A^'	C_s
843	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
844	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
845	C₃H₄	cyclopropene	¹A₁	C_2v
846	CH₂CCH₂	allene	¹A₁	D_2d
847	CH₃CCH	propyne	¹A^'	C_3v
848	C₃H₅	Allyl radical	²A₂	C_2v
849	CH₃CHCH	1-propenyl radical	²A^'	C_s
850	C₃H₆	Cyclopropane	¹A₁^'	D_3h
851	CH₂CHCH₃	Propene	¹A^'	C_s
852	C₃H₇	n-Propyl radical	²A^"	C₁
853	C₃H₇⁺	cyclopropane, protonated
854	CH₃CHCH₃	Isopropyl radical	²A	C₂
855	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
856	C₃H₈	Propane	¹A₁	C_2v
857	Si₃H₈	trisilane
858	LiCN	lithium cyanide	¹Σ	C*V LiCN
859	LiCN	lithium cyanide	¹A^'	C_s
860	LiCN	lithium cyanide	¹Σ	C*V LiNC
861	NaCN	Sodium Cyanide	¹Σ	C_∞v
862	NaCN	Sodium Cyanide	¹A	C_s
863	NaCN	Sodium Cyanide	¹Σ	C_∞v
864	ZnCN	Zinc monocyanide	²Σ	C_∞v
865	ZnNC	Zinc isocyanide	²Σ	C_∞v
866	AlCN	Aluminum monocyanide
867	AlNC	Aluminum isocyanide
868	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
869	CNN	Diazocarbene
870	NCN	Cyanoimidogen	³Σ_g	D_∞h
871	NCN	Cyanoimidogen	¹Σ_g	D_∞h
872	N₃	azide radical	²Π_g	D_∞h
873	N₃⁺	azide cation	³Σ_g	D_∞h
874	N₃⁺	azide cation	³Σ	C_∞v
875	HCCN	cyanomethylene	³Σ	C_∞v
876	HCCN	cyanomethylene
877	HN₃	hydrogen azide	¹A^'	C_s
878	HN₃⁺	Hydrazoic acid cation
879	HNCNH	diiminomethane	¹A	C₂
880	HNNNH⁺	1,2-Triazadienium
881	NH₂NN⁺	hydrazoic acid, protonated
882	CH₃CN	Acetonitrile	¹A₁	C_3v
883	CH₃CN^-	acetonitrile anion	²E	C_3v
884	CH₃CN⁺	Acetonitrile cation	²E	C_3v
885	HCNCH₂⁺	2H-Azirine cation
886	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
887	NH₂CNH⁺	cyanamide, cn protonated
888	NH₃CN⁺	cyanamide, amine protonated
889	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
890	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
891	CH₃CHNH	ethanimine	¹A^'	CS NH up
892	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
893	CH₃CH₂NH₂	Ethylamine
894	Li₂O	dilithium oxide	¹Σ_g	D_∞h
895	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
896	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
897	Li₂S	dilithium sulfide	¹A₁	C_2v
898	Na₂O	disodium monoxide	¹Σ_g	Linear
899	Na₂O	disodium monoxide	¹A₁	C_2v
900	Na₂S	Sodium sulfide
901	Na₂S	Sodium sulfide
902	LiO₂	Lithium dioxide
903	NaO₂	Sodium superoxide
904	CCO	Dicarbon monoxide	³Σ	C_∞v
905	CCO	Dicarbon monoxide	¹Π	C_∞v
906	CNO^-	fulminate	¹Σ	C_∞v
907	NCO	isocyanato radical	²Π	C_∞v
908	NCO^-	cyanate	¹Σ	C_∞v
909	SCN	thiocyanato radical	²Π	C_∞v
910	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
911	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
912	N₂O	Nitrous oxide	¹Σ	C_∞v
913	N₂O^-	Nitrous oxide anion	²A^'	C_s
914	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
915	NNS	Nitrogen sulfide	¹Σ	C_∞v
916	CO₂	Carbon dioxide	¹Σ_g	D_∞h
917	CO₂^-	Carbon dioxide anion	²A₁	C_2v
918	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
919	OCS	Carbonyl sulfide	¹Σ	C_∞v
920	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
921	CS₂	Carbon disulfide	¹Σ_g	D_∞h
922	CS₂^-	Carbon disulfide anion	²A₁	C_2v
923	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
924	TiO₂	Titanium dioxide	¹A₁	C_2v
925	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
926	OCSe	Carbonyl selenide	¹Σ	C_∞v
927	SCSe	Carbon sulfide selenide
928	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
929	NO₂	Nitrogen dioxide	²A₁	C_2v
930	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
931	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
932	NSO	sulfinyl amidogen
933	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
934	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
935	SNO	Nitrogen oxide sulfide
936	O₃	Ozone	¹A₁	C_s
937	O₃^-	Ozone anion	²B₁	C_2v
938	O₃⁺	Ozone cation	²A₁	C_2v
939	SO₂	Sulfur dioxide	¹A₁	C_2v
940	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
941	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
942	SSO	Disulfur monoxide	¹A^'	C_s
943	S₃	Sulfur trimer	¹A₁	C_2v
944	S₃	Sulfur trimer
945	S₃⁺	Sulfur trimer cation	²B₂	C_2v
946	SeO₂	Selenium dioxide	¹A₁	C_2v
947	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
948	HCCO	ketenyl radical	²Π	C_∞v
949	HCCO	ketenyl radical	²A^"	C_s
950	HCNO	fulminic acid	¹Σ	C_∞v
951	HCOO	formate neutral radical	²A^'	C_s
952	HOCO	Hydrocarboxyl radical	¹A^'	cis
953	HOCO	Hydrocarboxyl radical	¹A^'	trans
954	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
955	HNO₂⁺	nitrous acid cation	²A^'	C_s
956	O₃H⁺	protonated ozone	¹A^'	C_s
957	O₃H⁺	protonated ozone
958	C₂H₂O	Oxirene	¹A₁	C_2v
959	CH₂CO	Ketene	¹A₁	C_2v
960	CH₂CO⁺	Ketene cation	²B₁	C_2v
961	CH₂CS	Thioketene
962	Be(OH)₂	Beryllium hydroxide
963	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
964	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
965	NH₂NO	Nitrosamide	¹A	C₁
966	H₂COO	Dioxymethyl radical	²A^'	C_s
967	H₂COO⁺	dioxymethyl cation	²A^'	C_s
968	HCOOH	Formic acid	¹A^'	C_s
969	HCOOH	Formic acid
970	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
971	BH₃CO	Borane carbonyl	¹A₁	C_3v
972	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
973	CH₂COH⁺	ketene, protonated
974	CH₃CO⁺	acetyl cation	¹A₁	C_3v
975	CH₂NOH	formaldoxime	¹A^'	C_s
976	CH₃NO	nitrosomethane	¹A^'	C_s
977	CHONH₂	formamide	¹A^'	Planar
978	CHONH₂	formamide	¹A	Non-Planar
979	CNOH₃	1,2-oxaziridine	¹A	C₁
980	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
981	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
982	NHCHSH	Methanimidothioic acid
983	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
984	C₂H₄O	Ethylene oxide	¹A₁	C_2v
985	C₂H₄O⁺	ethylene oxide cation
986	CH₃CHO	Acetaldehyde	¹A^'	C_s
987	CH₃CHO⁺	acetaldehyde cation
988	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
989	C₂H₄S	Thiirane	¹A₁	C_2v
990	CH₂CHSH	Ethenethiol
991	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
992	NH₂CHOH⁺	Formamide, O-protonated
993	CH₃SSH	Hydrogen methyl disulfide
994	HSCH₂SH	Methanedithiol
995	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
996	CH₃CH₂O	Ethoxy radical	²A^'	C_s
997	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
998	CH₃CH₂OH	Ethanol	¹A^'	C_s
999	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1000	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1001	CH₃CH₂SH	ethanethiol	¹A	C₁
1002	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1003	CH₃SCH₃⁺	dimethyl sulfide cation
1004	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1005	BrCN	Cyanogen bromide	¹Σ	C_∞v
1006	FBO	Boron monofluoride monoxide
1007	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1008	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1009	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1010	BeBr₂	Beryllium bromide
1011	FCO	Carbonyl fluoride	²A^'	C_s
1012	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1013	ClCO	carbonyl monochloride	²A^'	C_s
1014	BF₂	Boron difluoride radical	²A₁	C_2v
1015	FNO	Nitrosyl fluoride	¹A^'	C_s
1016	ClNO	Nitrosyl chloride	¹A^'	C_s
1017	FNS	Thionitrosyl fluoride	¹A^'	C_s
1018	FSN	Thiazyl fluoride	¹A^'	C_s
1019	OPCl	Phosphorus oxychloride
1020	BrNO	Nitrosyl bromide	¹A^'	C_s
1021	CF₂	Difluoromethylene	¹A₁	D_∞h
1022	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1023	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1024	CFCl	chlorofluoromethylene	¹A^'	C_s
1025	SiF₂	Silicon difluoride	¹A₁	C_2v
1026	SiF₂	Silicon difluoride	³B₁	C_2v
1027	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1028	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1029	GeF₂	Germanium difluoride	¹A₁	C_2v
1030	GeCl₂	Germanium dichloride	¹A₁	C_2v
1031	FOO⁺	Fluorine dioxide cation
1032	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1033	OClO	Chlorine dioxide	²B₁	D_∞h
1034	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1035	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1036	ClSO	Sulfur chloride oxide	²A^"	C_s
1037	BrOO	Bromine dioxide
1038	OBrO	Bromine dioxide radical	²B₁	C_2v
1039	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1040	PF₂	Phosphorus difluoride
1041	PF₂⁺	Phosphorus difluoride cation
1042	FClO	chlorosyl fluoride	¹A^'	C_s
1043	ClOF	Chlorine hypofluorite	¹A^'	C_s
1044	SF₂	sulfur difluoride	¹A₁	C_2v
1045	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1046	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1047	SCl₂	Sulfur dichloride	¹A₁	C_2v
1048	SeF₂	Selenium difluoride
1049	BrOCl	Bromine hypochlorite	¹A^'	C_s
1050	SeCl₂	Selenium Dichloride
1051	SBr₂	Sulfur dibromide
1052	SeBr₂	Selenium dibromide
1053	BrOBr	Bromine oxide	¹A₁	C_2v
1054	F₃^-	trifluoride anion	¹Σ	C_∞v
1055	Br₃^-	tribromide anion
1056	SFCl	Sulfur chloride fluoride
1057	HCCF	Fluoroacetylene	¹Σ	C_∞v
1058	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1059	HFCO⁺	formyl fluoride cation	²A^'	C_s
1060	COHCl	Formyl chloride	¹A^'	C_s
1061	COHBr	Formyl bromide	¹A^'	C_s
1062	CHF₂	difluoromethyl radical	²A	C_s
1063	CHF₂⁺	difluoromethyl cation
1064	CHFCl	Chlorofluoromethyl radical
1065	CHFCl⁺	Chlorofluoromethyl cation
1066	CHCl₂⁺	dichloromethyl cation
1067	HOClO	Chlorous acid	¹A	C₁
1068	NHF₂	difluoramine
1069	NHCl₂	dichloroamine
1070	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1071	SiH₂F₂	difluorosilane
1072	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
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	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1080	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1081	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1082	C₄	Carbon tetramer	³Σ_g	D_∞h
1083	C₄	Carbon tetramer
1084	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1085	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1086	C₄H₄	cyclobutadiene	¹A_g	D_2h
1087	C₄H₄	Tetrahedrane
1088	C₄H₆	1-Methylcyclopropene	¹A	C₁
1089	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1090	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1091	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1092	Li₃N	trilithium nitride	¹A^'	D_3h
1093	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1094	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1095	As₄	Arsenic tetramer	¹A₁	T_d
1096	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1097	H₂CNCN	cyanamide, methylene
1098	HNCCNH	Ethenediimine
1099	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1100	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1101	CH₅N₃	Guanidine	¹A	C₁
1102	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1103	CH₇N₃	triaminomethane
1104	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1105	N(SiH₃)₃	trisilylamine
1106	Na₂O₂	disodium dioxide
1107	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1108	ONNO	NO dimer	¹A_g	trans C2H
1109	ONNO	NO dimer	¹A₁	cis C2V
1110	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1111	NO₃^-	nitrate anion	¹A₁^'	D_3h
1112	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1113	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1114	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1115	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1116	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1117	SO₃^--	Sulfate dianion
1118	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1119	S₄	Sulfur tetramer
1120	S₄	Sulfur tetramer
1121	S₄	Sulfur tetramer
1122	HNO₃	Nitric acid	¹A^'	C_s
1123	C₃H₂O	Propadienal
1124	C₃H₂O	Propadienal
1125	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1126	C₂H₃NO	Nitrosoethylene
1127	CH₃NCO	methylisocyante
1128	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1129	H₃BO₃	Boric acid	¹A^'	C_3h
1130	H₃AlO₃	Aluminum hydroxide
1131	CH₂CHCHO	Acrolein	¹A^'	C_s
1132	CH₂CHCHO	Acrolein
1133	NH₂CONH₂	Urea	¹A₁	C_2v
1134	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1135	CH₃CH₂CHO	Propanal	¹A^'	C_s
1136	CH₃COCH₃	Acetone	¹A₁	C_2v
1137	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1138	C₃H₇OH	1-Propanol
1139	Li₂F₂	Lithium fluoride dimer
1140	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1141	BrONO	Bromine nitrite	¹A^'	CS trans
1142	CF₂O	Carbonic difluoride	¹A₁	C_2v
1143	CF₂O⁺	Carbonic difluoride cation
1144	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1145	Cl₂CS	Thiophosgene	¹A₁	C_2v
1146	COBr₂	Carbonic dibromide	¹A₁	C_2v
1147	BF₃	Borane, trifluoro-	¹A^'	D_3h
1148	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1149	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1150	BF₃⁺	boron trifluoride cation
1151	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1152	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1153	BCl₃⁺	Boron Trichloride cation
1154	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1155	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1156	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1157	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1158	CF₂Cl	difluorochloromethyl radical
1159	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1160	CFCl₂	dichlorofluoromethyl radical
1161	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1162	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1163	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1164	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1165	ClO₂F	Chloryl fluoride	¹A^'	C_s
1166	ClOOCl	Dichlorine dioxide	¹A	C₂
1167	FSSF	Difluorodisulfane	¹A	C₂
1168	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1169	SSCl₂	Thiothionyl chloride
1170	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1171	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1172	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1173	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1174	NCl₃	nitrogen trichloride	¹A₁	C_3v
1175	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1176	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1177	SF₃	Sulfur trifluoride	²A^'	C_s
1178	HClO₃	Chloric Acid	¹A^'	C_s
1179	HClO₃	Chloric Acid	¹A	C₁
1180	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1181	SiHF₃	trifluorosilane
1182	CHCl₃	Chloroform	¹A₁	C_3v
1183	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1184	CHFClBr	fluorochlorobromomethane	¹A	C₁
1185	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1186	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1187	AsF₃H⁺	Arsenic trifluoride, protonated
1188	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1189	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1190	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1191	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1192	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1193	CH₂CHCH₂F	Allyl Fluoride
1194	CH₂CHCH₂F	Allyl Fluoride
1195	CH₃CHCHF	trans-1-Fluoro-1-propene
1196	CH₂FCH₂OH	2-fluoroethanol
1197	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1198	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1199	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1200	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1201	B₅H₉	pentaborane9
1202	C₅H₄	pentatetraene
1203	C₅H₈	Bicyclo[1.1.1]pentane
1204	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1205	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1206	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1207	B₂O₃	diboron trioxide
1208	B₂O₃	diboron trioxide
1209	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1210	C₃H₃NO	Isoxazole	¹A^'	C_s
1211	C₄H₄O	Furan	¹A₁	C₂
1212	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1213	CH₂CHSCHCH₂	Divinyl sulfide
1214	C₃H₇NO	dimethylformamide	¹A^'	C_s
1215	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1216	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1217	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1218	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1219	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1220	CCl₄	Carbon tetrachloride	¹A₁	T_d
1221	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1222	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1223	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1224	CH₂ClCCCl	1,3-dichloropropyne
1225	CHCl₂CCH	3,3-dichloropropyne
1226	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1227	C₂H₂N₂O	Furazan
1228	C₆H₄	Benzyne	¹A₁	C_2v
1229	C₆H₅^-	phenyl anion	¹A₁	C_2v
1230	C₆H₆	Benzene	¹A_1g	D_6h
1231	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1232	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1233	B₃N₃H₆	borazine	¹A₁^'	D_3h
1234	C₂O₄^--	oxalate anion	¹A₁	D_2d
1235	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1236	C₃H₂O₃	vinylene carbonate
1237	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1238	C₅H₆O	2H-Pyran
1239	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1240	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1241	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1242	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1243	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1244	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1245	SF₅	Sulfur pentafluoride	²A₁	C_4v
1246	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1247	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1248	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1249	C₅H₄O₂	furfural	¹A^'	OCCO cis
1250	C₅H₄O₂	furfural	¹A^'	OCCO trans
1251	C₆H₁₂O	Oxepane
1252	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1253	C₈H₈	cubane	¹A_1G	O_h
1254	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1255	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1256	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1257	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1258	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1259	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1260	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1261	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Ca	Calcium atom	ca
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	CaH	Calcium monohydride	cah
22	CaH⁺	Calcium monohydride cation	cah+
23	ZnH	Zinc monohydride	znh
24	CaH₂	Calcium Hydride	cah2
25	ZnH₂	Zinc hydride	znh2
26	ScH⁺	Scandium monohydride cation	sch+
27	AlH₄^-	Aluminum tetrahydride anion	alh4-
28	Ti	Titanium atom	ti
29	Ti^-	Titanium atom anion	ti-
30	Ti⁺	Titanium atom cation	ti+
31	Sn	Tin atom	sn
32	Sn⁺	Tin cation	sn+
33	CH₄^-	Methane anion	ch4-
34	SiH₄⁺	Silane cation	sih4+
35	SnH₄	Stannane	snh4
36	Sb	Antimony atom	sb
37	SbH	Antimony monohydride	sbh
38	SbH₃	Stibine	sbh3
39	Cr	Chromium atom	cr
40	Te	Tellurium atom	te
41	Te⁺	Tellurium atom cation	te+
42	TeH	Telluryl radical	teh
43	H₂Te	Hydrogen Telluride	h2te
44	Mn	Manganese atom	mn
45	I	Iodine atom	iodine
46	I^-	Iodine atom anion	iodine-
47	I⁺	Iodine atom cation	iodine+
48	HI	Hydrogen iodide	hi
49	HI⁺	Hydrogen iodide cation	hi+
50	H₂F⁺	dihydrogen fluoride cation	h2f+
51	H₂I⁺	Iodonium	h2i+
52	Fe	Iron atom	fe
53	Xe	Xenon atom	xe
54	XeH⁺	Xenon, protonated	xeh+
55	Co	Cobalt atom	cobalt
56	Ni	Nickel atom	ni
57	LiK	Lithium Potassium	lik
58	NaK	Sodium Potassium	nak
59	NaK⁺	Sodium Potassium diatomic cation	nak+
60	K₂	Potassium diatomic	k2
61	Cu₂	Copper diatomic	cu2
62	Ca₂	Calcium diatomic	ca2
63	Al₂^-	aluminum diatomic anion	al2-
64	Al₂⁺	aluminum diatomic cation	al2+
65	CaC	Calcium monocarbide	cac
66	ZnCH₂	Zinc methylene	znch2
67	CuCH₃	monomethyl copper	cuch3
68	ZnCH₃	Zinc monomethyl	znch3
69	CP⁺	carbon monophosphide cation	cp+
70	TiN	Titanium mononitride	tin
71	SbN	Antimony nitride	sbn
72	As₂	Arsenic diatomic	as2
73	NNH	Dinitrogen monohydride	nnh
74	KO	Potassium monoxide	ko
75	KO⁺	Potassium monoxide cation	ko+
76	CuO	Copper Monoxide	cuo
77	MgO^-	magnesium oxide anion	mgo-
78	CaO	Calcium monoxide	cao
79	CaS	Calcium sulfide	cas
80	ZnO	zinc monoxide	zno
81	BeS^-	Beryllium monosulfide anion	bes-
82	BeS⁺	Beryllium monosulfide cation	bes+
83	CS⁺	carbon monosulfide cation	cs+
84	AsO	Arsenic monoxide	aso
85	SeS	Selenium monosulfide	ses
86	TeO	Tellurium monoxide	teo
87	Te₂	Tellurium diatomic	te2
88	KOH	Potassium hydroxide	koh
89	CaOH	Calcium monohydroxide	caoh
90	HCS	Thioformyl radical	hcs
91	NH₃S	sulfidoazane	nh3s
92	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
93	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
94	KF	Potassium Fluoride	kf
95	KCl	Potassium Chloride	kcl
96	CuF	Copper monofluoride	cuf
97	LiBr^-	lithium bromide anion	libr-
98	LiBr⁺	lithium bromide cation	libr+
99	CuCl	Copper monochloride	cucl
100	NaBr^-	sodium bromide anion	nabr-
101	NaBr⁺	sodium bromide cation	nabr+
102	KBr	Potassium Bromide	kbr
103	LiI	Lithium Iodide	lii
104	NaI	Sodium Iodide	nai
105	KI	Potassium Iodide	ki
106	CaF	Calcium monofluoride	caf
107	CaCl	calcium monochloride	cacl
108	TiCl	Titanium Monochloride	ticl
109	ZnF^-	Zinc monofluoride anion	znf-
110	ZnF⁺	Zinc monofluoride cation	znf+
111	ZnCl	Zinc monochloride	zncl
112	CaBr	Calcium monobromide	cabr
113	AlCl^-	aluminum monochloride anion	alcl-
114	AlCl⁺	aluminum monochloride cation	alcl+
115	AlI	Aluminum monoiodide	ali
116	CF^-	carbon monofluoride anion	cf-
117	CCl^-	carbon monochloride anion	ccl-
118	SbF	Antimony monofluoride	sbf
119	SbCl	Antimony monochloride	sbcl
120	ClO^-	chlorine monoxide anion	clo-
121	IO	Iodine monoxide	io
122	ClF^-	clorine monofluoride anion	clf-
123	BrF^-	bromine fluoride anion	brf-
124	BrF⁺	bromine fluoride cation	brf+
125	BrCl^-	bromine chloride anion	brcl-
126	BrCl⁺	bromine chloride cation	brcl+
127	IF	Iodine monofluoride	if
128	ICl	Iodine monochloride	icl
129	IBr	Iodine monobromide	ibr
130	I₂	Iodine diatomic	i2
131	I₂⁺	Iodine diatomic cation	i2+
132	HOI	Hypoiodous acid	hoi
133	FHF	Hydrogen difluoride	fhf
134	SiH₃Br	bromosilane	sih3br
135	CH₃I	methyl iodide	ch3i
136	SiH₃I	Silyl Iodide	sih3i
137	C₃H₃	cyclopropenyl radical	cpr
138	C₃H₃	Propargyl radical	propargyl
139	C₃H₅⁺	Allyl cation	allyl+
140	Zn(CH₃)₂	dimethyl zinc	dmz
141	SiH₂(CH₃)₂	dimethylsilane	dms
142	KCN	Potassium cyanide	kcn
143	CuCN	Copper cyanide	cucn
144	N₃^-	azide anion	n3-
145	HCNN	diazomethyl radical	hcnn
146	CH₂N₂	diazirine	ch2n2
147	CH₂NN	diazomethane	ch2nn
148	NH₂CN	cyanamide	cyanamide
149	CH₃NC	methyl isocyanide	ch3nc
150	CHNCH₂	2H-Azirine	c157164
151	CHNHCH	1H-Azirine	chnhch
152	H₂CCNH	Ethenimine	ch2cnh
153	H₂CNCH	methyleneaminomethylene	ch2nch
154	HCCNH₂	Ethynamine	hccnh2
155	NCNH₃⁺	Cyanamide, protonated	ncnh3+
156	CH₂CHNH	vinylazine	ch2chnh
157	NHCHNH₂	aminomethanimine	cn2h4
158	C₂H₅N	Aziridine	c2h5n
159	CH₂CHNH₂	aminoethene	aminoethene
160	NH₂BHNH₂	diaminoborane	nh2bhnh2
161	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
162	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
163	CH₃NHCH₃	Dimethylamine	ch3nhch3
164	CH₃PHCH₃	dimethylphosphine	ch3phch3
165	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
166	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
167	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
168	SCN^-	thiocyanide anion	scn-
169	BO₂	Boron dioxide	bo2
170	PPO	Phosphorus oxide phosphide	ppo
171	SiO₂	silicon dioxide	sio2
172	SiS₂	Silicon disulfide	sis2
173	CSe₂	Carbon diselenide	cse2
174	SCTe	Carbon sulfide Telluride	scte
175	PO₂	Phosphorus dioxide	po2
176	AsO₂	Aresenic dioxide	aso2
177	S₃^-	Sulfur trimer anion	s3-
178	TeO₂	Tellurium Dioxide	teo2
179	CS₂H⁺	Carbon disulfide, protonated	cs2h+
180	HNCO	Isocyanic acid	hnco
181	HOCN	cyanic acid	hocn
182	HNCS	Isothiocyanic acid	hncs
183	HSCN	thiocyanic acid	hscn
184	HCO₂^-	formate anion	hco2-
185	HNNO	nitrosoazane	hnno
186	HNNO⁺	Nitrous oxide, N-protonated	hnno+
187	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
188	HNO₂	Nitrous acid	hno2
189	SO₂H⁺	protonated sulfur dioxide	so2h+
190	HCCOH	ethynol	hccoh
191	CH₂O₂	Dioxirane	diox
192	H₂O₃	Hydrogen trioxide	h2o3
193	HSSSH	trisulfane	hsssh
194	NaOCH₃	Sodium methoxide	naoch3
195	CH₂CHO	Vinyloxy radical	ch2cho
196	CH₃CO	Acetyl radical	ch3co
197	CH₃CO^-	Acetyl anion	ch3co-
198	CHSNH₂	thioformamide	chsnh2
199	CH₂OOH	CH2OOH radical	ch2ooh
200	CH₃OO	methylperoxy radical	ch3oo
201	CH₃OO^-	methylperoxy anion	ch3oo-
202	CH₂CHOH	ethenol	ch2choh
203	CH₃CHS	Thioacetaldehyde	ch3chs
204	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
205	CH₂(OH)₂	methanediol	ch2o2h2
206	CH₃OOH	Methyl peroxide	ch3ooh
207	H₂OH₂CO	water formaldehyde dimer	h2oh2co
208	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
209	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
210	CH₃OCH₂	methoxymethyl radical	ch3och2
211	NH₂CH₂OH	aminomethanol	nh2ch2oh
212	CH₃SeCH₃	dimethylselenide	dmse
213	CH₃OHH₂O	methanol water dimer	ch3ohh2o
214	H₂OCH₃OH	water methanol dimer	h2och3oh
215	CuF₂	Copper difluoride	cuf2
216	ZnF₂	Zinc difluoride	znf2
217	FCN	Cyanogen fluoride	fcn
218	ClCN	chlorocyanogen	clcn
219	ICN	Cyanogen iodide	icn
220	MgCl₂	Magnesium dichloride	mgcl2
221	CaCl₂	Calcium Chloride	cacl2
222	ZnCl₂	Zinc dichloride	zncl2
223	CaBr₂	Calcium dibromide	cabr2
224	CaF₂	Calcium difluoride	caf2
225	INO	Nitrosyl iodide	ino
226	SiF₂⁺	Silicon difluoride cation	sif2+
227	CCl₂	dichloromethylene	ccl2
228	SiCl₂	Dichlorosilylene	sicl2
229	CBr₂	dibromomethylene	cbr2
230	FOO	Dioxygen monofluoride radical	foo
231	ClOO	chloroperoxy radical	cloo
232	ClS₂	Sulfur chloride	cls2
233	NF₂	Difluoroamino radical	nf2
234	F₂O	Difluorine monoxide	f2o
235	Cl₂O	Dichlorine monoxide	cl2o
236	Cl₃^-	trichloride anion	cl3-
237	I₃^-	triiodide	i3-
238	HCCCl	Chloroacetylene	hcccl
239	HCCBr	bromoacetylene	hccbr
240	HFCO	formyl fluoride	hfco
241	BHF₂	Difluoroborane	bhf2
242	BHCl₂	Borane, dichloro-	bhcl2
243	CHCl₂	dichloromethyl radical	chcl2
244	CHBr₂	dibromomethyl radical	chbr2
245	CH₂FCl	fluorochloromethane	ch2fcl
246	CH₂BrF	Methane, bromofluoro-	ch2fbr
247	CH₂FI	fluoroiodomethane	ch2fi
248	CH₂ClI	chloroiodomethane	ch2cli
249	CH₂BrI	bromoiodomethane	ch2bri
250	CH₂I₂	Diiodomethane	ch2i2
251	CH₂CHF⁺	fluoroethene cation	ch2chf+
252	C₂H₃Cl	Ethene, chloro-	ch2chcl
253	C₂H₃Br	vinyl bromide	c2h3br
254	C₂H₃I	Vinyl iodide	c2h3i
255	CH₃OCl	methyl hypochlorite	ch3ocl
256	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
257	CHClCH₃	1-chloroethyl radical	chclch3
258	C₂H₅F	fluoroethane	c2h5f
259	CH₃CH₂Cl	Ethyl chloride	c2h5cl
260	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
261	C₂H₅I	Ethyl iodide	c2h5i
262	XeF₂	Xenon difluoride	xef2
263	C₄H₂	Diacetylene	c4h2
264	C₂H₃CCH	1-Buten-3-yne	c2h3cch
265	H₂CCCCH₂	Butatriene	h2cccch2
266	C₄H₆	Cyclobutene	c822355
267	C₄H₆	Methylenecyclopropane	c6142730
268	CH₂CCHCH₃	1,2-Butadiene	butad12
269	CH₂CHCHCH₂	1,3-Butadiene	c106990
270	CH₃CCCH₃	2-Butyne	c503173
271	CHCCH₂CH₃	1-Butyne	c107006
272	CH₃CHCHCH₂	methylallyl radical	c4h7
273	C₄H₈	methylcyclopropane	mcp
274	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
275	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
276	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
277	B(CH₃)₃	trimethylborane	bme3
278	Al(CH₃)₃	trimethyl aluminum	tma
279	C(CH₃)₃	Tert-butyl radical	tbutyl
280	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
281	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
282	CH₃CH(CH₃)CH₃	Isobutane	isobutane
283	SiH(CH₃)₃	trimethylsilane	trimsi
284	P₄	Phosphorus tetramer	p4
285	HCCCN	Cyanoacetylene	hcccn
286	C₃H₃N	acrylonitrile	ch2chcn
287	CH₃N₃	methyl azide	ch3n3
288	NH₂CCNH₂	Diaminoacetylene	daa
289	NH₂CH₂CN	Aminoacetonitrile	aan
290	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
291	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
292	H₂NCHCHNH₂	diaminoethylene	dae
293	CH₆N₃⁺	guanidinium	ch6n3+
294	C₃H₇N	Cyclopropylamine	cpram
295	C₃H₇N	Azetidine	azet
296	C₄H₈	cyclobutane	cbutane
297	C₂H₈N₂	Ethylenediamine	ethdiam
298	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
299	N(CH₃)₃	Trimethylamine	trimeam
300	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
301	P(CH₃)₃	trimethylphosphine	tmp
302	As(CH₃)₃	trimethyl arsine	tmas
303	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
304	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
305	Li₂O₂	dilithium dioxide	li2o2
306	K₂O₂	dipotassium dioxide	k2o2
307	B₂O₂	Diboron dioxide	b2o2
308	CO₃	Carbon trioxide	co3
309	CO₃^--	carbonate	co3--
310	CS₃^--	Carbonotrithioate	cs3--
311	NO₃	Nitrogen trioxide	no3
312	SeO₃	selenium trioxide	seo3
313	TeO₃	Tellurium trioxide	teo3
314	HCO₃^-	bicarbonate anion	hco3-
315	HSO₃	Hydroxysulfonyl radical	hso3
316	NH₂NO₂	nitramide	nh2no2
317	C₂H₂CO	cyclopropenone	c2h2co
318	HCCCHO	2-propynal	hcccho
319	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
320	H₂CO₃	Carbonic acid	h2co3
321	H₂CS₃	thiocarbonic acid	h2cs3
322	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
323	H₂SO₃	Sulfurous acid	h2so3
324	HOCH₂CN	cyanomethanol	hoch2cn
325	CH₃COO^-	acetate anion	ch3coo-
326	CH₃ONO	Methyl nitrite	ch3ono
327	NH₂COOH	Carbamic acid	nh2cooh
328	H₃CO₃⁺	carbonic acid, protonated	h3co3+
329	C₃H₄O	2-Propyn-1-ol	c107197
330	C₃H₄O	allenol	c9000071
331	C₃H₄O	Cyclopropanone	cpone
332	C₃H₄O	Methylketene	c6004440
333	NH₂CONH₂⁺	Urea cation	urea+
334	NH₂CSNH₂	Thiourea	thiourea
335	C₂H₄O₂	1,3-dioxetane	c2h4o2
336	CH₃COOH	Acetic acid	ch3cooh
337	CH₃OCHO	methyl formate	ch3ocho
338	CHOCH₂OH	hydroxy acetaldehyde	haa
339	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
340	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
341	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
342	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
343	HCOOHH₂O	Formic acid water dimer	hcoohh2o
344	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
345	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
346	CH₃C(OH)=NH	Ethaninidic acid	eia
347	CH₃CHNOH	Acetaldoxime	acetaldoxime
348	CH₃CONH₂	Acetamide	acetamide
349	HCONHCH₃	N-methylformamide	nmfa
350	CH₃CSNH₂	Ethanethioamide	ch3csnh2
351	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
352	H₂NCOHNH₂⁺	urea, protonated	ureah+
353	C₂H₅OO	ethylperoxy radical	c2h5oo
354	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
355	C₃H₅OH	Cyclopropanol	cproh
356	C₃H₆O	2-Propen-1-ol	c107186
357	C₃H₆O	Acetone enol	enol
358	C₃H₆O	Oxetane	oxetane
359	C₃H₆O	Propylene oxide	prox
360	CH₃COCH₃^-	acetone anion	ch3coch3-
361	C₃H₆S	Thietane	thietane
362	C₃H₆S	Thiirane, methyl-	methiirane
363	CH₃CSCH₃	Thioacetone	ch3csch3
364	C₂H₆O₂	1,2-Ethanediol	ethdiol
365	CH₃OOCH₃	dimethylperoxide	dmp
366	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
367	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
368	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
369	HOCH₂CH₂NH₂	monoethanolamine	mea
370	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
371	CH₃OC₂H₅	Ethane, methoxy-	etome
372	C₃H₇SH	1-Propanethiol	prsh
373	CH₃CHSHCH₃	2-Propanethiol	isoprsh
374	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
375	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
376	Na₂F₂	Sodium Fluoride Dimer	na2f2
377	Na₂Cl₂	Disodium dichloride	na2cl2
378	C₂F₂	difluoroacetylene	c2f2
379	C₂Cl₂	dichloroacetylene	c2cl2
380	FNO₂	Nitryl fluoride	fno2
381	FONO	Nitrosyl hypofluorite	fono
382	ClNO₂	Nitryl chloride	clno2
383	ClONO	chlorine nitrite	clono
384	N₂F₂	(Z)-Difluorodiazene	n2f2_z
385	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
386	CCl₂O	Phosgene	cl2co
387	BClF₂	Chlorodifluoroborane	bclf2
388	AlF₂Cl	Aluminum chloride difluoride	alclf2
389	ScF₃	Scandium trifluoride	ScF3
390	AlFCl₂	Aluminum dichloride fluoride	alcl2f
391	AlCl₃	Aluminum trichloride	alcl3
392	BBr₃	Boron tribromide	bbr3
393	AlBr₃	Aluminum Bromide	albr3
394	ClO₃	Chlorine trioxide	clo3
395	ClO₃^-	chlorate anion	clo3-
396	BrO₃^-	Bromate anion	bro3-
397	CF₃	Trifluoromethyl radical	cf3
398	SiF₃	Silicon trifluoride radical	sif3
399	CCl₃	Trichloromethyl radical	ccl3
400	CBr₃	tribromomethyl radical	cbr3
401	FOOF	Perfluoroperoxide	foof
402	F₂SO	Thionyl Fluoride	f2so
403	SOCl₂	thionyl chloride	socl2
404	SeOCl₂	selenium oxychloride	seocl2
405	PF₃	Phosphorus trifluoride	pf3
406	AsF₃	Arsenic trifluoride	asf3
407	PCl₃	Phosphorus trichloride	pcl3
408	SbF₃	Antimony Trifluoride	sbf3
409	AsCl₃	Arsenous trichloride	ascl3
410	SbCl₃	Antimony Trichloride	sbcl3
411	AsBr₃	Arsenic tribromide	asbr3
412	NI₃	Nitrogen triiodide	ni3
413	PI₃	Phosphorus triiodide	pi3
414	ClSSCl	Disulfur dichloride	s2cl2
415	ClF₃	Chlorine trifluoride	clf3
416	BrF₃	Bromine trifluoride	brf3
417	IF₃	iodone trifluoride	if3
418	CHF₂Cl	difluorochloromethane	chf2cl
419	CHFCl₂	fluorodichloromethane	chfcl2
420	CDCl₃	trichloromethane-d	cdcl3
421	SiHCl₃	Trichlorosilane	sihcl3
422	CHF₂I	difluoroiodomethane	chf2i
423	CHBr₂F	dibromofluoromethane	chbr2f
424	CHFClI	fluorochloroiodomethane	chfcli
425	CHCl₂I	dichloroiodomethane	chcl2i
426	CHBr₃	bromoform	chbr3
427	CHI₃	Iodoform	chi3
428	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
429	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
430	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
431	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
432	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
433	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
434	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
435	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
436	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
437	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
438	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
439	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
440	CH₃COF	Acetyl fluoride	ch3cof
441	CH₂ClCHO	chloroacetaldehyde	ch2clcho
442	CH₃COCl	Acetyl Chloride	ch3cocl
443	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
444	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
445	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
446	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
447	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
448	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
449	CH₂CFCH₃	2-fluoropropene	2fpro
450	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
451	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
452	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
453	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
454	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
455	CH₂FCH₂CH₃	1-Fluoropropane	prf1
456	CH₃CH₂CH₂Br	n-propyl bromide	prbr
457	CH₃CHBrCH₃	i-propyl bromide	iprbr
458	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
459	C₅H₅	cyclopentadienyl radical	c5h5
460	C₅H₅^-	cylopentadienyl anion	c5h5-
461	C₅H₆	1,3-Cyclopentadiene	c542927
462	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
463	C₅H₆	3-Penten-1-yne, (E)-	c2004695
464	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
465	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
466	C₅H₆	Cyclopropylacetylene	c6746947
467	C₅H₆	Propellane	propellane
468	C₅H₇	1,3-pentadienyl radical	pdyl
469	C₅H₇	cyclopentenyl radical	cpyl
470	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
471	C₅H₈	1,2-Pentadiene	c591957
472	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
473	C₅H₈	1,3-Pentadiene, (E)-	c2004708
474	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
475	C₅H₈	1,4-Pentadiene	c591935
476	C₅H₈	1-pentyne	a1pentyne
477	C₅H₈	2,3-Pentadiene	c591968
478	C₅H₈	Cyclobutane, methylene-	c1120565
479	C₅H₈	Cyclopentene	c142290
480	C₅H₈	Ethenylcyclopropane	c693867
481	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
482	C₅H₁₀	1-Butene, 2-methyl-	c563462
483	C₅H₁₀	2-Butene, 2-methyl-	c513359
484	C₅H₁₀	2-Pentene, (E)-	c646048
485	C₅H₁₀	2-Pentene, (Z)-	c627203
486	C₅H₁₀	Cyclopentane	c287923
487	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
488	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
489	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
490	C₅H₁₂	Butane, 2-methyl-	buta2
491	C₅H₁₂	Pentane	pentane
492	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
493	Si(CH₃)₄	tetramethylsilane	tms
494	N₂O₃	Dinitrogen trioxide	n2o3
495	C₃H₂N₂	Malononitrile	c3h2n2
496	CH₂N₄	1H-Tetrazole	1htz
497	C₃H₃N₂	imidazolyl radical	im
498	C₃H₃N₂^-	imidizolyl anion	im-
499	C₂H₃N₃	1H-1,2,4-Triazole	c288880
500	C₄H₄N	pyrrolide radical	c4h4n
501	C₄H₄N^-	pyrrolide anion	c4h4n-
502	C₃H₄N₂	1H-Imidazole	1himidaz
503	C₃H₄N₂	1H-Pyrazole	1hpyraz
504	C₃H₄N₂	2H-Imidazole	imid2h
505	C₄H₅N	(E)-2-Butenenitrile	c627269
506	C₄H₅N	(Z)-2-Butenenitrile	c1190767
507	C₄H₅N	2H-pyrrole	pyrrole2
508	C₄H₅N	3H-pyrrole	pyrrole3
509	C₄H₅N	Cyclopropanecarbonitrile	c5500210
510	C₄H₅N	Pyrrole	pyrrole
511	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
512	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
513	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
514	C₄H₆N⁺	pyrrole, protonated	ppyr
515	C₃H₆N₂	3-Aminopropionitrile	c151188
516	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
517	CH₃CH₂CH₂CN	Butanenitrile	c109740
518	C₅H₈	Bicyclo[2.1.0]pentane	c185944
519	C₅H₈	Spiropentane	c157404
520	C₄H₉N	Cyclobutylamine	cbam
521	C₄H₉N	Pyrrolidine	pyrrolidine
522	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
523	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
524	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
525	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
526	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
527	NH(C₂H₅)₂	diethylamine	dea
528	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
529	MgCO₃	Magnesium Carbonate	mgco3
530	BeCO₃	Beryllium Carbonate	beco3
531	CaCO₃	Calcium Carbonate	caco3
532	ONONO	Nitrosyl nitrite	onono
533	PO₄^---	phosphate	po4---
534	SO₄^--	sulfate	so4--
535	HOONO₂	peroxy nitric acid	hoono2
536	HSO₄^-	bisulfate anion	hso4-
537	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
538	CHOCOOH	oxo acetic acid	oaa
539	CHOOCHO	diformyl ether	choocho
540	H₂SO₄	Sulfuric acid	h2so4
541	H₂SeO₄	Selenic acid	h2seo4
542	C₃H₃NO	Oxazole	oxazole
543	C₃H₃NS	Thiazole	thiazole
544	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
545	CH₃NO₃	Methyl nitrate	ch3no3
546	H₃PO₄	Phosphoric Acid	h3po4
547	C₄H₄O⁺	Furan cation	furan+
548	CH₃COCCH	3-butyn-2-one	c1423605
549	C₄H₄S	Thiophene	furans
550	C₄H₄Se	selenophene	c4h4se
551	C₃H₄O₂	β–Propiolactone	beta
552	C₃H₄O₂	2-Propenoic acid	propenoic2
553	C₃H₄O₂	Methyl glyoxal	megly
554	C₃H₄O₂	propanedial	propanedial
555	C₃H₄O₂	propenalol	propenalol
556	HOCHCCHOH	allenediol	aldiol
557	C₂H₄O₃	trioxolane124	triox
558	HOCH₂COOH	Hydroxyacetic acid	hac
559	CH₂CHCONH₂	Acrylamide	c79061
560	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
561	CH₅N₃S	Hydrazinecarbothioamide	c79196
562	H₂NCH₂COOH	Glycine	glycine
563	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
564	C₄H₆O	cis-2-butenal	butenal2c
565	C₄H₆O	Cyclobutanone	cbutone
566	C₄H₆O	Furan, 2,3-dihydro-	furan23h
567	C₄H₆O	Furan, 2,5-dihydro-	furan25h
568	CH₂CHOCHCH₂	Vinyl ether	vinylether
569	CHOCHCHCH₃	2-Butenal	butenal2
570	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
571	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
572	C₂H₆N₂O	Urea, methyl-	c598505
573	C₃H₆O₂	1,3-Dioxolane	dioxolane
574	CH₃CH₂COOH	Propanoic Acid	propanoic
575	CH₃COOCH₃	methyl acetate	aame
576	HCOOC₂H₅	Ethyl formate	faee
577	C₂H₆O₂S	Dimethyl sulfone	c67710
578	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
579	C₃H₇NO	Propanamide	propanam
580	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
581	C₄H₈O	Cyclobutanol	c2919235
582	C₄H₈O	Furan, tetrahydro-	thf
583	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
584	CH₃COCH₂CH₃	2-Butanone	buta2one
585	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
586	CHOCH₂CH₂CH₃	Butanal	butanal
587	C₄H₈S	Thiophene, tetrahydro-	tht
588	C₃H₈O₂	1,3-Propanediol	c504632
589	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
590	C₃H₈O₂	Methane, dimethoxy-	c109875
591	C₃H₈O₂	Propylene glycol	c57556
592	C₃H₈S₂	1,3-Propanedithiol	c109808
593	C₄H₁₀O	1-Butanol	butanol1
594	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
595	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
596	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
597	C₄H₁₀O	Methyl propyl ether	meopr
598	C₄H₁₀O	Propane, 2-methoxy-	c598538
599	C₄H₁₀O⁺	1-Butanol cation	butanol1+
600	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
601	C₂H₅SC₂H₅	Diethyl sulfide	etset
602	C₄H₉SH	1-Butanethiol	bush
603	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
604	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
605	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
606	FNO₃	Fluorine nitrate	fno3
607	ClONO₂	Chlorine nitrate	clono2
608	BrONO₂	Bromine nitrate	brono2
609	TiCl₄	Titanium tetrachloride	ticl4
610	ClO₄^-	perchlorate anion	clo4-
611	BF₄^-	tetrafluoroboron anion	bf4-
612	ClFO₃	Perchloryl fluoride	clfo3
613	SO₂F₂	Sulfuryl fluoride	so2f2
614	SO₂Cl₂	Sulfuryl chloride	so2cl2
615	F₃NO	Nitrogen trifluoride oxide	f3no
616	F₃PO	Phosphoryl fluoride	pf3o
617	Cl₃PO	Phosphoryl chloride	pcl3o
618	CF₄	Carbon tetrafluoride	cf4
619	SiF₄	Silicon tetrafluoride	sif4
620	TiF₄	Titanium tetrafluoride	tif4
621	CFCl₃	Trichloromonofluoromethane	cfcl3
622	CCl₄⁺	Carbon tetrachloride cation	ccl4+
623	SiCl₄	Silane, tetrachloro-	sicl4
624	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
625	CF₃I	trifluoroiodomethane	cf3i
626	CBrCl₃	Methane, bromotrichloro-	cbrcl3
627	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
628	GeCl₄	Germanium Tetrachloride	gecl4
629	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
630	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
631	CCl₃I	trichloroiodomethane	ccl3i
632	CFBr₃	fluorotribromomethane	cfbr3
633	CFClBrI	fluorochlorobromoiodomethane	cfclbri
634	CBr₃Cl	tribromochloromethane	cbr3cl
635	CF₂I₂	difluorodiiodomethane	cf2i2
636	CBr₄	Carbon tetrabromide	cbr4
637	CCl₂I₂	dichlorodiiodomethane	ccl2i2
638	SiBr₄	Silicon tetrabromide	sibr4
639	CBr₃I	tribromoiododmethane	cbr3i
640	GeBr₄	Germanium tetrabromide	gebr4
641	CI₄	tetraiodomethane	ci4
642	SiI₄	silicon tetraiodide	sii4
643	ClOF₃	Chlorine trifluoride oxide	clof3
644	SeF₄	Selenium tetrafluoride	sef4
645	SCl₄	Sulfur tetrachloride	scl4
646	C₂HF₃	Trifluoroethylene	c2hf3
647	CHClCCl₂	Trichloroethylene	chclccl2
648	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
649	HClO₄	perchloric acid	hclo4
650	HSO₃F	Fluorosulfonic acid	hso3f
651	CF₃OH	trifluoromethanol	cf3oh
652	CHClCCHCl	1,3-dichloroallene	chclcchcl
653	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
654	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
655	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
656	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
657	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
658	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
659	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
660	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
661	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
662	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
663	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
664	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
665	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
666	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
667	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
668	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
669	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
670	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
671	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
672	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
673	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
674	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
675	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
676	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
677	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
678	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
679	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
680	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
681	C₄H₉F	1-fluorobutane	butaf1
682	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
683	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
684	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
685	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
686	XeF₄	Xenon tetrafluoride	xef4
687	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
688	NH₃BF₃	Amminetrifluoroboron	nh3bf3
689	C₆H₂	hexatriyne	c6h2
690	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
691	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
692	C₆H₅	phenyl	phenyl
693	C₆H₆	Prismane	prismane
694	C₆H₆	1,2,4,5-Hexatetraene	ht1245
695	C₆H₆	2,4-Hexadiyne	hexadiyne
696	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
697	C₆H₆	Benzvalene	bv
698	C₆H₆	Dewar Benzene	dewar
699	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
700	C₆H₆	Trimethylenecycopropane	tmcp
701	C₆H₆⁺	Benzene cation	c6h6+
702	C₆H₇⁺	benzene, protonated	c6h7+
703	C₆H₈	(E)-hexa-1,3,5-triene	c821078
704	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
705	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
706	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
707	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
708	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
709	C₆H₈	3-Methylenecyclopentene	c930267
710	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
711	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
712	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
713	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
714	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
715	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
716	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
717	C₆H₁₀	1,5-Hexadiene	c592427
718	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
719	C₆H₁₀	1-Hexyne	hexyne1
720	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
721	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
722	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
723	C₆H₁₀	2-Hexyne	c764352
724	C₆H₁₀	3-Hexyne	hexyne3
725	C₆H₁₀	cyclohexene	cyclohexene
726	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
727	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
728	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
729	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
730	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
731	C₆H₁₂	(E)-2-Hexene	e2hexene
732	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
733	C₆H₁₂	(E)-hex-3-ene	e3hexene
734	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
735	C₆H₁₂	(Z)-hex-2-ene	z2hexene
736	C₆H₁₂	(Z)-hex-3-ene	z3hexene
737	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
738	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
739	C₆H₁₂	3-methylenepentane	c760214
740	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
741	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
742	C₆H₁₂	Cyclohexane	cyclohexane
743	C₆H₁₂	Cyclopentane, methyl-	c96377
744	C₆H₁₂	Ethylcyclobutane	c4806615
745	C₆H₁₂	hex-1-ene	hexene1
746	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
747	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
748	C₆H₁₄	Hexane	hexane
749	C₆H₁₄	Pentane, 2-methyl-	penta2
750	C₆H₁₄	Pentane, 3-methyl-	penta3
751	C₄N₂	2-Butynedinitrile	c4n2
752	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
753	C₄H₂N₂	Fumaronitrile	c4h2n2
754	C₃H₃N₃	1,3,5-Triazine	triazine135
755	CH₃N₅	5-Aminotetrazole	c4418615
756	C₄H₄N₂	1,3-Diazine	diazine13
757	C₄H₄N₂	Pyrazine	pyrazine
758	C₄H₄N₂	Pyridazine	pyridazine
759	C₄H₄N₂	Succinonitrile	c110612
760	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
761	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
762	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
763	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
764	C₅H₅N	E-2,4-pentadienenitrile	bdcn
765	C₅H₅N	Pyridine	pyridine
766	C₆H₆	Fulvene	fulvene
767	C₅H₆N⁺	Pyridinium	c5h6n
768	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
769	C₅H₇N	(E)-2-Pentenenitrile	c26294984
770	C₅H₇N	(E)-3-Pentenenitrile	c16529661
771	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
772	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
773	C₅H₇N	Cyclobutanecarbonitrile	c4426113
774	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
775	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
776	C₅H₉N	Pentanenitrile	c110598
777	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
778	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
779	C₅H₁₁N	Cyclopentanamine	cypentam
780	C₅H₁₁N	Piperidine	piper
781	C₄H₁₂N₂	1,2-Butanediamine	c4426486
782	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
783	Li₂CO₃	Lithium Carbonate	li2co3
784	Na₂CO₃	Sodium Carbonate	na2co3
785	MgSO₄	Magnesium Sulfate	mgso4
786	C₂H₂O₄	Oxalic Acid	oxalic
787	C₂H₃NO₃	Oxamic acid	oxamic
788	C₄H₄O₂	2(5H)-Furanone	furanone
789	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
790	C₂H₄N₂O₂	Oxalamide	oxalamide
791	C₂H₄N₂S₂	Ethanedithioamide	c79403
792	C₂H₄CO₃	Ethylene carbonate	etco3
793	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
794	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
795	C₄H₅NO	3-Methylisoxazole	isox3m
796	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
797	C₄H₅NS	4-Methylthiazole	c693958
798	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
799	C₅H₆O	2-methylfuran	furan2m
800	C₅H₆O	3-Methylfuran	furan3m
801	C₅H₆O	Pentadienal	pdal
802	C₅H₆S	Thiophene, 2-methyl-	c554143
803	C₅H₆S	Thiophene, 3-methyl-	c616444
804	C₄H₆O₂	2,3-Butanedione	c431038
805	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
806	C₄H₆O₂	Crotonic Acid	crot
807	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
808	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
809	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
810	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
811	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
812	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
813	C₄H₆OS	Vinyl sulfoxide	c1115157
814	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
815	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
816	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
817	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
818	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
819	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
820	C₄H₇NO	2-Pyrrolidinone	c616455
821	C₄H₇NO	Ethoxyacetonitrile	etoaccn
822	C₄H₇NO	Methacrylamide	c79390
823	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
824	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
825	C₃H₇ONO	Propyl nitrite	prono
826	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
827	CH₃CH(NH₂)COOH	Alanine	alanine
828	CH₃NHCH₂COOH	Sarcosine	sarcosine
829	NH₂CH₂CH₂COOH	β–alanine	betaalanine
830	NH₂COOC₂H₅	Urethane	urethane
831	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
832	C₅H₈O	Cyclopentanone	c120923
833	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
834	C₅H₈O	Methyl cyclopropyl ketone	c765435
835	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
836	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
837	NH₂CONHC₂H₅	Urea, ethyl-	c625525
838	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
839	C₄H₈O₂	1,4-Dioxane	dioxan14
840	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
841	C₄H₈OS	s-Ethyl thioacetate	c625605
842	C₃H₈O₃	1,2,3-Propanetriol	glycerin
843	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
844	C₄H₉NO	Butanamide	c541355
845	C₄H₉NO	Propanamide, 2-methyl-	c563837
846	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
847	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
848	C₅H₁₀O	2-methylbutyraldehyde	2meba
849	C₅H₁₀O	2-Pentanone	mpk
850	C₅H₁₀O	3-Pentanone	dek
851	C₅H₁₀O	Cyclopentanol	c96413
852	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
853	C₅H₁₀O	Pentanal	pal
854	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
855	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
856	C₅H₁₀S	Cyclopentanethiol	c1679078
857	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
858	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
859	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
860	C₄H₁₀O₂	1,3-Butanediol	budiol13
861	C₄H₁₀O₂	1,4-Butanediol	budiol14
862	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
863	C₄H₁₀OS	Diethyl sulfoxide	c70291
864	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
865	C₄H₁₁NO	Diethylhydroxylamine	c3710847
866	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
867	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
868	C₅H₁₂O	1-Pentanol	pentanol1
869	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
870	C₅H₁₂O	2-Pentanol	peol2
871	C₅H₁₂O	3-Pentanol	pentan3ol
872	C₅H₁₂O	Butane, 1-methoxy-	meobu
873	C₅H₁₂O	Propane, 1-ethoxy-	proet
874	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
875	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
876	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
877	C₅H₁₂S	1-Pentanethiol	c110667
878	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
879	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
880	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
881	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
882	C₅H₁₂S	Ethyl propyl sulfide	c4110503
883	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
884	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
885	C₄F₂	difluorobutadiyne	c4f2
886	ClCOClCO	Oxalyl chloride	oxcl
887	CF₃CN	Acetonitrile, trifluoro-	cf3cn
888	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
889	B₂F₄	Diboron tetrafluoride	b2f4
890	B₂Cl₄	Diboron tetrachloride	b2cl4
891	C₂F₄	Tetrafluoroethylene	c2f4
892	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
893	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
894	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
895	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
896	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
897	C₂FCl₃	fluorotrichloroethene	c2fcl3
898	C₂Cl₄	Tetrachloroethylene	c2cl4
899	C₂Br₄	tetrabromoethene	c2br4
900	SiF₅^-	silicon pentafluoride anion	sif5-
901	SOF₄	Sulfur tetrafluoride oxide	sof4
902	AsF₅	Arsenic pentafluoride	asf5
903	PCl₅	Phosphorus pentachloride	pcl5
904	SF₅⁺	pentafluoro sulfur cation	sf5+
905	SbCl₅	Antimony pentachloride	sbcl5
906	BrF₅	bromine pentafluoride	brf5
907	IF₅	pentafluoroiodine	if5
908	CF₃CHO	trifluoroacetaldehyde	cf3cho
909	CCl₃CHO	trichloroacetaldehyde	ccl3cho
910	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
911	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
912	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
913	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
914	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
915	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
916	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
917	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
918	CF₃COOH	trifluoroacetic acid	cf3cooh
919	C₄H₃ClO	Furan, 2-chloro	fur2cl
920	C₄H₃ClO	Furan,3-chloro	fur3cl
921	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
922	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
923	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
924	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
925	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
926	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
927	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
928	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
929	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
930	C₄H₈O₂	Butanoic acid	bua
931	C₆H₅CH₂	benzyl radical	benzyl
932	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
933	C₆H₅CH₃	toluene	toluene
934	C₇H₈	cycloheptatriene	cht
935	C₇H₈	Norbornadiene	norbor
936	C₇H₈	Quadricyclane	qucy
937	C₇H₁₂	Norbornane	nor
938	C₇H₁₄	cycloheptane	c7h14
939	C₇H₁₆	2-methylhexane	2mhex
940	C₇H₁₆	3-methylhexane	hex3m
941	C₇H₁₆	heptane	heptane
942	CH(CN)₃	tricyanomethane	mecn3
943	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
944	C₆H₇N	2-Methylpyridine	mp
945	C₆H₅NH₂	aniline	aniline
946	C₆H₁₃N	2-Methylpiperidine	pip2m
947	C₆H₁₃N	cyclohexanamine	cham
948	C₆H₁₅N	triethylamine	tea
949	N₂O₅	Dinitrogen pentoxide	n2o5
950	C₄H₂O₃	Maleic Anhydride	malan
951	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
952	C₆H₅O	phenoxy radical	phenoxy
953	C₅H₅NO	2(1H)-Pyridinone	c72762006
954	C₅H₅NO	2(3H)-Pyridinone	c9000048
955	C₅H₅NO	2(5H)-Pyridinone	c9000037
956	C₅H₅NO	2-Pyridinol	c109104
957	C₅H₅NO	3(2H)-Pyridinone	c9000004
958	C₅H₅NO	3(4H)-Pyridinone	c9000026
959	C₅H₅NO	3(6H)-Pyridinone	c9000015
960	C₅H₅NO	3-Pyridinol	c109002
961	C₅H₅NO	4(1H)-Pryidinone	c9000060
962	C₅H₅NO	4(3H)-Pryidinone	c9000059
963	C₅H₅NO	4-Pyridinol	c626642
964	C₆H₅OH	phenol	phenol
965	C₆H₆O	2,4-Cyclohexadienone	c24599573
966	C₆H₆O	2,5-Cyclohexadienone	c5664335
967	C₆H₅SH	Benzenethiol	phsh
968	HO₂CCHNH₂CH₂OH	Serine	serine
969	C₅H₈O₂	Acetylacetone	acac
970	C₄H₈O₂S	Sulfolane	sulfolane
971	C₇H₁₀	Norbornene	norbornene
972	CH(C₂H₃)₃	trivinyl methane	tvm
973	C₆H₁₀O	cyclohexanone	chexo
974	C₆H₁₂O	hexanal	c6h12o
975	C₃H₇OC₃H₇	di-n-propyl ether	propr
976	F₂CCCF₂	tetrafluoroallene	pfa
977	CF₃COO^-	trifluoro acetate anion	cf3coo-
978	CF₃COF	trifluoroacetyl fluoride	cf3cof
979	CF₃COCl	trifluoroacetyl chloride	cf3cocl
980	PF₆	Hexafluorophosphate neutral	pf6
981	PF₆^-	Hexafluorophosphate ion	pf6-
982	SeF₆	Selenium hexafluoride	sef6
983	SF₅Cl	sulfur chloropentafluoride	sf5cl
984	CF₃CHF₂	pentafluoroethane	cf3chf2
985	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
986	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
987	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
988	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
989	C₆H₅F	Fluorobenzene	bzf
990	C₆H₅Cl	chlorobenzene	bzcl
991	C₆H₅Br	bromobenzene	bzbr
992	C₈H₆	Calicene	calicene
993	C₆H₅CCH	phenylacetylene	phac
994	C₈H₆	benzocyclobutadiene	bcbd
995	C₈H₆	Pentalene	pentalene
996	C₆H₅CHCH₂	Styrene	styrene
997	C₈H₈	cyclooctatetraene	cot
998	C₆H₅CH₂CH₃	Ethylbenzene	etbz
999	CH₃C₆H₄CH₃	meta-xylene	mxylene
1000	CH₃C₆H₄CH₃	paraxylene	pxylene
1001	C₈H₁₆	cyclooctane	cyclooct
1002	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1003	C₈H₁₈	Octane	c8h18
1004	C₆H₅CN	phenyl cyanide	phcn
1005	C₄O₄^--	squarate dianion	c4o4--
1006	S₄N₄	Tetrasulfur tetranitride	s4n4
1007	S₈	Octasulfur	s8
1008	C₆H₄O₂	parabenzoquinone	pbq
1009	C₄H₄N₂O₂	Uracil	uracil
1010	C₆H₅OCH₃	Anisole	anisole
1011	C₅H₉NO₂	Proline	proline
1012	C₄F₄	tetrafluorcyclobutadiene	c4f4
1013	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1014	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1015	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1016	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1017	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1018	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1019	C₂F₆	hexafluoroethane	c2f6
1020	C₂Cl₆	hexachloroethane	c2cl6
1021	IF₇	Iodine heptafluoride	if7
1022	C₆H₄F₂	metadifluorobenzene	mdfb
1023	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1024	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1025	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1026	C₆H₅NO	nitrosobenzene	bzno
1027	C₉H₈	Indene	indene
1028	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1029	C₉H₁₂	n-propyl benzene	prbz
1030	C₉H₂₀	Nonane	nonane
1031	C(CN)₄	tetracyanomethane	c5n4
1032	C₅H₄N₄	purine	purine
1033	C₈H₇N	Indole	indole
1034	C₃H₃N₃O₃	cyanuric acid	cyanuric
1035	C₆H₅NO₂	Nitrobenzene	c6h5no2
1036	C₆H₅COOH	benzoic acid	benzo
1037	CH₃COC₆H₅	acetophenone	acph
1038	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1039	C₃F₆	hexafluoropropene	c3f6
1040	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1041	C₈H₁₈O	1-Octanol	octanol
1042	C₁₀H₈	Azulene	azu
1043	C₁₀H₈	naphthalene	naph
1044	C₁₀H₁₀	bullvalene	bullv
1045	C₁₀H₁₆	adamantane	adamantane
1046	C₆N₄	Tetracyanoethylene	tcne
1047	C₆N₄^-	tetracyanoethylene anion	tcne-
1048	C₁₀H₂₂	Decane	decane
1049	C₄F₆	perfluorobutadiene	c4f6
1050	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1051	C₃F₈	perfluoropropane	c3f8
1052	Fe(CO)₅	Iron pentacarbonyl	ipc
1053	Fe(C₅H₅)₂	ferrocene	fecp2
1054	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1055	C₁₂H₈	Acenaphthylene	acenaph
1056	C₁₂H₈	biphenylene	biph
1057	C₁₂H₁₀	biphenyl	biphenyl
1058	C₁₂H₁₀	Heptalene	heptalene
1059	C₆H₁₂O₆	Inositol	inositol
1060	C₆F₆	hexafluorobenzene	c6f6
1061	S₂F₁₀	disulphur decafluoride	s2f10
1062	C₁₃H₁₀	Fluorene	fluorene
1063	C₁₄H₁₀	Anthracene	anth
1064	C₁₄H₁₀	Phenanthrene	phenanthrene
1065	C₁₄H₁₄	Bibenzyl	bibenzyl
1066	C₁₂H₁₀N₂	azobenzene	azobenzene
1067	C₆H₅COC₆H₅	benzophenone	benzophenone
1068	C₁₆H₁₀	Pyrene	pyrene
1069	C₁₈H₁₂	Tetracene	tetracene
1070	C₁₉H₁₆	Triphenylmethane	tpm
1071	C₂₄H₁₂	Coronene	coronene
1072	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