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

List of which calculations are completed at B3LYP /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	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
342	C₂H	Ethynyl radical	²Σ	C_∞v
343	C₂H^-	Ethynyl anion	¹Σ	C_∞v
344	C₂H⁺	Ethynyl cation	³Π	C_∞v
345	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
346	C₂H₂	Acetylene	¹Σ_g	D_∞h
347	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
348	C₂H₂⁺	acetylene cation
349	CCH₂	vinylidene	¹A₁	C_2v
350	CCH₂	vinylidene	³B₂	C_2v
351	H₂CC^-	vinylidene anion
352	HCCH^-	acetylene anion
353	HCCH^-	acetylene anion
354	Si₂H₂	disilyne
355	Si₂H₂	disilyne
356	Si₂H₂	disilyne
357	Si₂H₂	disilyne
358	CH₃Li	methyl lithium	¹A₁	C_3v
359	CH₂BH	methyleneborane	¹A₁	C_2v
360	C₂H₃	vinyl	²A^'	C_s
361	C₂H₃^-	vinyl anion	¹A^'	C_s
362	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
363	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
364	C₂H₄	Ethylene	¹A_g	D_2h
365	C₂H₄^-	Ethylene anion	²B_2g	D_2h
366	C₂H₄^-	Ethylene anion	²A_g	C_2h
367	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
368	C₂H₄⁺	Ethylene cation	²B₃	D₂
369	CH₃CH	methylmethylene	³A^"	C_s
370	CH₂SiH₂	silaethylene	¹A₁	C_2v
371	Si₂H₄	Disilene
372	Si₂H₄	Disilene
373	Si₂H₄	Disilene
374	CH₃BH₂	methylborane	¹A^'	C_s
375	C₂H₅	Ethyl radical	²A^'	C_s
376	C₂H₅^-	Ethyl anion	¹A^'	C_s
377	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
378	C₂H₆	Ethane	¹A_1g	D_3d
379	C₂H₆	Ethane	¹A₁^'	D_3h
380	C₂H₆⁺	ethane cation	²B_g	C_2h
381	C₂H₆⁺	ethane cation	²A_g	C_i
382	CH₃SiH₃	methyl silane	¹A₁	C₃
383	Si₂H₆	disilane	¹E_u	D_3d
384	GeH₃CH₃	methyl germane	¹A₁	C_3v
385	C₂H₇⁺	Ethane, protonated	¹A	C₂
386	LiN	Lithium Nitride	³Σ	C_∞v
387	LiN	Lithium Nitride	¹Σ	C_∞v
388	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
389	LiP	Lithium monophosphide
390	LiP	Lithium monophosphide
391	BeN	Beryllium mononitride	⁴Σ	C_∞v
392	BeN	Beryllium mononitride	²Π	C_∞v
393	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
394	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
396	MgN	Magnesium Nitride
397	MgN	Magnesium Nitride
398	BN^-	boron nitride anion	²Σ	C_∞v
399	AlN^-	aluminum mononitride anion	²Σ	C_∞v
400	AlN⁺	aluminum mononitride cation	²Π	C_∞v
401	BP	Boron monophosphide	³Π	C_∞v
402	BP	Boron monophosphide	¹Σ	C_∞v
403	AlP	Aluminum monophosphide	³Σ	C_∞v
404	AlP	Aluminum monophosphide	³Π	C_∞v
405	AlP	Aluminum monophosphide	¹Σ	C_∞v
406	GaN	Gallium mononitride	³Π	C_∞v
407	GaN	Gallium mononitride	¹Σ	C_∞v
408	GaP	Gallium monophosphide	³Σ	C_∞v
409	GaP	Gallium monophosphide	¹Σ	C_∞v
410	GaAs	Gallium arsenide	³Π
411	GaAs	Gallium arsenide	¹Σ
412	BN	boron nitride	³Π	C_∞v
413	BN	boron nitride	¹Σ	C_∞v
414	BN⁺	boron nitride cation	²Π	C_∞v
415	AlN	Aluminum nitride	³Π_i	C_∞v
416	AlN	Aluminum nitride	¹Σ	C_∞v
417	CN	Cyano radical	²Σ	C_∞v
418	CN^-	cyanide anion	¹Σ	C_∞v
419	CN⁺	Cyano cation	¹Σ	C_∞v
420	CP	Carbon monophosphide	²Σ	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	NaS	Sodium sulfide	²Π	C_∞v
497	LiSe	Lithium monoselenide
498	BeO	beryllium oxide	¹Σ	C_∞v
499	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
500	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
501	BeS	beryllium sulfide	¹Σ	C_∞v
502	MgO	magnesium oxide	¹Σ⁺	C_∞v
503	MgO^-	magnesium oxide anion	²Σ	C_∞v
504	MgO⁺	magnesium oxide cation	²Π	C_∞v
505	MgS	magnesium sulfide	¹Σ	C_∞v
506	MgS^-	magnesium sulfide anion	²Σ	C_∞v
507	MgS⁺	magnesium sulfide cation	²Π	C_∞v
508	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
509	BO	boron monoxide	²Σ	C_∞v
510	BO^-	boron monoxide anion	¹Σ	C_∞v
511	AlO	Aluminum monoxide	²Σ	C_∞v
512	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
513	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
514	BS	boron sulfide	²Σ	C_∞v
515	BS^-	boron monosulfide anion	¹Σ	C_∞v
516	BS⁺	boron monosulfide cation	¹Σ	C_∞v
517	AlS	Aluminum sulfide	²Σ	C_∞v
518	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
519	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
520	ScO	Scandium monoxide	²Σ	C_∞v
521	GaO	Gallium monoxide	²Σ	C_∞v
522	GaS	Gallium monosulfide
523	BO⁺	boron monoxide cation	¹Σ	C_∞v
524	CO	Carbon monoxide	¹Σ	C_∞v
525	CO	Carbon monoxide	³Π	C_∞v
526	CO^-	carbon monoxide anion	²Π	C_∞v
527	CO⁺	carbon monoxide cation	²Σ	C_∞v
528	CS	carbon monosulfide	¹Σ	C_∞v
529	CS^-	carbon monosulfide anion	²Π	C_∞v
530	SiO	Silicon monoxide	¹Σ	C_∞v
531	SiO^-	silicon monoxide anion	²Π	C_∞v
532	SiO⁺	silicon monoxide cation	²Σ	C_∞v
533	SiS	silicon monosulfide	¹Σ	C_∞v
534	SiS^-	silicon monosulfide anion	²Π	C_∞v
535	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
536	TiO	Titanium monoxide	³Δ	C_∞v
537	CSe	Carbon monoselenide	¹Σ	C_∞v
538	CSe^-	Carbon monoselenide anion	²Π	C_∞v
539	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
540	GeO	Germanium monoxide	¹Σ	C_∞v
541	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
542	GeS	Germanium monosulfide	¹Σ	C_∞v
543	SiSe	Silicon Monoselenide
544	SiSe⁺	Silicon Monoselenide cation
545	GeSe	Germanium monoselenide
546	NO	Nitric oxide	²Π	C_∞v
547	NO^-	nitric oxide anion	³Σ	C_∞v
548	NO^-	nitric oxide anion	¹Δ	C_∞v
549	NO⁺	nitric oxide cation	¹Σ	C_∞v
550	NS	Mononitrogen monosulfide	²Π	C_∞v
551	NS^-	nitrogen sulfide anion	³Σ	C_∞v
552	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
553	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
554	PO	Phosphorus monoxide	²Π	C_∞v
555	PO^-	phosphorus monoxide anion	³Σ	C_∞v
556	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
557	PS	phosphorus sulfide	²Σ	C_∞v
558	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
559	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
560	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
561	VO	Vanadium monoxide	⁴Σ^-
562	NSe	Nitrogen monoselenide	²Π	C_∞v
563	AsS	Arsenic monosulfide	²Π	C_∞v
564	PSe	Phosphorus monoselenide	²Π	C_∞v
565	AsSe	Arsenic monoselenide	²Π	C_∞v
566	O₂	Oxygen diatomic	³Σ_g	D_∞h
567	O₂	Oxygen diatomic	¹Δ_g	D_∞h
568	O₂^-	oxygen diatomic anion	²Π	D_∞h
569	O₂^--	dioxygen dianion
570	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
571	SO	Sulfur monoxide	³Σ	C_∞v
572	SO	Sulfur monoxide	¹Σ	C_∞v
573	SO^-	sulfur monoxide anion	²Π	C_∞v
574	SO⁺	sulfur monoxide cation	²Π	C_∞v
575	S₂	Sulfur diatomic	³Σ_g	D_∞h
576	S₂	Sulfur diatomic	¹Σ	D_∞h
577	S₂^-	sulfur diatomic anion	²Π	D_∞h
578	S₂⁺	sulfur diatomic cation	²Π	D_∞h
579	SeO	Selenium monoxide	³Σ	C_∞v
580	SeO	Selenium monoxide	¹?	C_∞v
581	SeO^-	selenium monoxide anion	²Π	C_∞v
582	SeO⁺	selenium monoxide cation	²Π	C_∞v
583	SeS^-	selenium monosulfide anion	²Π	C_∞v
584	SeS⁺	selenium monosulfide cation	²Π	C_∞v
585	Se₂	Selenium diatomic	³Σ_g	D_∞h
586	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
587	Se₂^-	selenium diatomic anion	²Π	D_∞h
588	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
589	LiOH	lithium hydroxide	¹Σ	C_∞v
590	NaOH	sodium hydroxide	¹Σ	C_∞v
591	BeOH	beryllium monohydroxide	²A^'	C_s
592	BeOH	beryllium monohydroxide	²Σ	C_∞v
593	MgOH	magnesium hydroxide	²A^'	C_s
594	HBO	Boron hydride oxide	¹Σ	C_∞v
595	HBS	hydrogen boron sulfide	¹Σ	C_∞v
596	COH	Hydroxymethylidyne
597	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
598	HCO	Formyl radical	²A^'	C_s
599	HCO^-	formyl anion	¹A^'	C_s
600	HCO⁺	Formyl cation	¹Σ	C_∞v
601	HCS^-	Thioformyl anion	¹A^'	C_s
602	HCS⁺	Thioformyl cation	¹Σ	C_∞v
603	HNO	Nitrosyl hydride	¹A^'	C_s
604	HNO^-	Nitrosyl hydride anion	²A^"	C_s
605	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
606	NOH	Hydroxyimidogen	³A^"	C_s
607	NOH⁺	O-protonated nitric oxide	²A^'	C_s
608	HNS	Sulfur imide	¹A^'	C_s
609	HNS^-	Sulfur imide anion	²A	C_s
610	HO₂	Hydroperoxy radical	²A^"	C_s
611	HO₂^-	Hydroperoxy anion	¹A^'	C_s
612	HO₂⁺	Hydroperoxy cation	³A^"	C_s
613	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
614	HSO⁺	Sulfur Monoxide, S-protonated
615	SOH	Sulfur Hydroxide
616	SOH⁺	Sulfur Monoxide, protonated
617	HS₂	Thiosulfeno radical	²A^"	C_s
618	H₂CO	Formaldehyde	¹A₁	C_2v
619	H₂CO^-	formaldehyde anion	²A^'	C_s
620	H₂CO^-	formaldehyde anion
621	H₂CO⁺	formaldehyde cation	²B₂	C_2v
622	HOCH	hydroxycarbene	¹A^'	CS trans
623	HOCH	hydroxycarbene	¹A^'	CS cis
624	H₂CS	Thioformaldehyde	¹A₁	C_2v
625	H₂CS^-	thioformaldehyde anion
626	H₂CS^-	thioformaldehyde anion
627	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
628	H₂CSe	Selenoformaldehyde
629	H₂NO	nitroxide	²B₁	C_2v
630	H₂NO	nitroxide	²A^'	C_s
631	H₂O₂	Hydrogen peroxide	¹A	C₂
632	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
633	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
634	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
635	H₂OO	water oxide
636	HOSH	hydrogen thioperoxide
637	H₂S₂	Disulfane	¹A	C₂
638	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
639	H₂Se₂	hydrogen diselenide
640	CH₂OH	Hydroxymethyl radical	²A	C₁
641	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
642	CH₃O	Methoxy radical	²A^'	C₁
643	CH₃O^-	methoxy anion	¹A₁	C_3v
644	CH₃O⁺	Methoxy cation	³A₁	C_3v
645	CH₃S	thiomethoxy	²A^'	C_3v
646	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
647	NH₂OH	hydroxylamine	¹A^'	C_s
648	NH₂OH⁺	Hydroxylamine cation
649	NH₃O	Ammonia Oxide	¹A₁	C_3v
650	H₂POH	Phosphinous acid	¹A₁^'	CS trans
651	H₂POH	Phosphinous acid	¹A₁^'	CS cis
652	H₃PO	Phosphine oxide	¹A₁	C_3v
653	NH₂SH	Thiohydroxylamine
654	CH₃OH	Methyl alcohol	¹A^'	C_s
655	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
656	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
657	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
658	CH₃SH	Methanethiol	¹A^'	C_s
659	CH₃SH⁺	Methanethiol cation	²A^"	C_s
660	SiH₃OH	silanol
661	CH₃SeH	Methane selenol	¹A^'	C_s
662	NH₂OH₂⁺	protonated hydroxylamine
663	NH₃OH⁺	N-protonated hydroxylamine
664	H₂OH₂O	water dimer	¹A^'	C_s
665	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
666	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
667	LiF	lithium fluoride	¹Σ	C_∞v
668	LiCl	lithium chloride	¹Σ	C_∞v
669	LiCl^-	lithium chloride anion	²Σ	C_∞v
670	LiCl⁺	lithium chloride cation	²Π	C_∞v
671	NaF	sodium fluoride	¹Σ	C_∞v
672	NaF^-	sodium fluoride anion	²Σ	C_∞v
673	NaF⁺	sodium fluoride cation	²Σ	C_∞v
674	NaCl	Sodium Chloride	¹Σ	C_∞v
675	NaCl^-	sodium chloride anion	²Σ	C_∞v
676	NaCl⁺	sodium chloride cation	²Π	C_∞v
677	LiBr	Lithium Bromide	¹Σ	C_∞v
678	NaBr	Sodium Bromide	¹Σ	C_∞v
679	LiF^-	lithium fluoride anion	²Σ	C_∞v
680	LiF⁺	lithium fluoride cation	²Π	C_∞v
681	BeF	Beryllium monofluoride	²Σ	C_∞v
682	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
683	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
684	BeCl	beryllium monochloride	²Σ	C_∞v
685	MgF	Magnesium monofluoride	²Σ	C_∞v
686	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
687	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
688	MgCl	magnesium monochloride	²Σ	C_∞v
689	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
690	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
691	ZnF	Zinc monofluoride	²Σ	C_∞v
692	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
693	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
694	BF	Boron monofluoride	¹Σ	C_∞v
695	BF^-	Boron monofluoride anion	²Π	C_∞v
696	BF⁺	Boron monofluoride cation	²Σ	C_∞v
697	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
698	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
699	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
700	BCl	boron monochloride	¹Σ	C_∞v
701	BCl^-	boron monochloride anion	²Π	C_∞v
702	BCl⁺	boron monochloride cation	²Σ	C_∞v
703	AlCl	Aluminum monochloride	¹Σ	C_∞v
704	ScF	Scandium monofluoride	¹Σ	C_∞v
705	BBr	Boron monobromide	¹Σ	C_∞v
706	GaF	Gallium monofluoride	¹Σ	C_∞v
707	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
708	AlBr	Aluminum monobromide
709	GaCl	Gallium monochloride	¹Σ_G	C_∞v
710	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
711	GaBr	Gallium monobromide
712	CF	Fluoromethylidyne	²Π	C_∞v
713	CF^-	carbon monofluoride anion	¹Σ	C_∞v
714	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
715	CCl	carbon monochloride	²Π	C_∞v
716	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
717	SiF	silicon monofluoride	²Π	C_∞v
718	SiF^-	silicon monofluoride anion	³Σ	C_∞v
719	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
720	SiCl	Clorosilylidyne	²Π	C_∞v
721	SiCl^-	silicon monochloride anion	³Σ	C_∞v
722	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
723	CBr	Carbon monobromide	²Π	C_∞v
724	GeF	Germanium monofluoride	²Π	C_∞v
725	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
726	GeCl	Germanium monochloride	²Π	C_∞v
727	GeCl⁺	Germanium monochloride cation
728	SiBr	Silicon monobromide	²Π	C_∞v
729	SiBr⁺	Silicon monobromide cation
730	NF	nitrogen fluoride	³Σ	C_∞v
731	NF	nitrogen fluoride	¹Σ	C_∞v
732	NF^-	nitrogen monofluorine anion	²Π	C_∞v
733	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
734	NCl	nitrogen monochloride	³Σ	C_∞v
735	NCl	nitrogen monochloride	¹Σ	C_∞v
736	NCl^-	nitrogen monochloride anion	²Π	C_∞v
737	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
738	PF	phosphorus monofluoride	³Σ	C_∞v
739	PF	phosphorus monofluoride	¹Δ	C_∞v
740	PF^-	phosphorus monofluoride anion	²Π	C_∞v
741	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
742	PCl	phosphorus chloride	³Σ	C_∞v
743	PCl	phosphorus chloride	¹Σ	C_∞v
744	PCl^-	phosphorus monochloride anion	²Π	C_∞v
745	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
746	AsF	Arsenic monofluoride	³Σ	C_∞v
747	AsF	Arsenic monofluoride	¹Δ	C_∞v
748	NBr	nitrogen monobromide	³Σ^-	C_∞v
749	AsCl	Arsenic monochloride	³Σ	C_∞v
750	PBr	Phosphorus monobromide
751	FO	Oxygen monofluoride	²Π	C_∞v
752	FO^-	flourine oxide anion	¹Σ	C_∞v
753	FO⁺	fluorine monoxide cation	³Σ	C_∞v
754	ClO	Monochlorine monoxide	²Π	C_∞v
755	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
756	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
757	SF	Monosulfur monofluoride	²Π	C_∞v
758	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
759	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
760	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
761	SCl	sulfur monochloride	²Π	C_∞v
762	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
763	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
764	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
765	BrO	Bromine monoxide	²Π	C_∞v
766	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
767	BrO⁺	Bromine monoxide cation
768	SeF	Selenium monofluoride	²Π	C_∞v
769	SBr	Sulfur monobromide radical
770	SBr⁺	Sulfur monobromide cation
771	SeCl	Selenium monochloride	²Π	C_∞v
772	SeBr	Selenium monobromide
773	BrCl	Bromine monochloride	¹Σ	C_∞v
774	F₂	Fluorine diatomic	¹Σ_g	D_∞h
775	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
776	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
777	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
778	ClF⁺	clorine monofluoride cation	²Π	C_∞v
779	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
780	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
781	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
782	BrF	Bromine monofluoride	¹Σ	C_∞v
783	Br₂	Bromine diatomic	¹Σ_g	D_∞h
784	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
785	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
786	HCF	Fluoromethylene	¹A^'	C_s
787	HCF	Fluoromethylene	³A^"	C_s
788	HCCl	Chloromethylene	¹A^'	C_s
789	HCCl	Chloromethylene	³A^"	C_s
790	HSiF	fluorosilylene
791	HSiCl	Chlorosilylene
792	HSiBr	monobromosilylene
793	CHBr	bromomethylene	¹A^'	C_s
794	CHBr	bromomethylene	³A^"	C_s
795	HOF	Hypofluorous acid	¹A^'	C_s
796	DOCl	Hypochlorous acid-d	¹A^'	C_s
797	HOCl	hypochlorous acid	¹A^'	C_s
798	HOCl⁺	hypochlorous acid cation
799	HOBr	Hypobromous acid	¹A^'	C_s
800	HOBr⁺	Hypobromous acid cation	²A^"	C_s
801	F₂H⁺	Fluorine, protonated	¹A^'	C_s
802	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
803	ClFH⁺	Chlorine fluoride, F-protonated
804	FClH⁺	Chlorine fluoride, Cl-protonated
805	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
806	CH₂Br	bromomethyl radical
807	CH₂F	fluoromethyl radical	²A	C_s
808	CH₂F⁺	fluoromethyl cation
809	CH₂Cl⁺	chloromethyl cation
810	CH₂Cl	chloromethyl radical	²A^'	C_s
811	CH₂Cl	chloromethyl radical	²B₁	C_2v
812	NH₂F	monofluoroamine	¹A^'	C_s
813	NH₂Cl	chloramine	¹A^'	C_s
814	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
815	CH₃F⁺	methyl fluoride cation
816	CD₃F	methylfluoride-d3	¹A₁	C_3v
817	CH₃F	Methyl fluoride	¹A₁	C_3v
818	CD₃Cl	methyl chloride d3	¹A₁	C_3v
819	CH₃Cl	Methyl chloride	¹A₁	C_3v
820	CH₃Cl⁺	Methyl chloride cation
821	SiH₃F	monofluorosilane	¹A₁	C_3v
822	SiH₃Cl	chlorosilane	¹A₁	C₁
823	CH₃Br	methyl bromide	¹A₁	C_3v
824	GeH₃F	monofluorogermane
825	GeH₃Cl	monochlorogermane
826	NH₃Cl⁺	protonated monochloroammonia
827	CH₃ClH⁺	methyl chloride, protonated
828	NH₄Cl	Ammonium chloride
829	LiNe⁺	Lithium Neon cation
830	Ne₂	Neon diatomic	¹Σ_g	D_∞h
831	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
832	Ar₂	Argon diatomic	¹S_g	D_∞h
833	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
834	Li₃	Lithium trimer	²B₂	C_2v
835	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
836	C₃	carbon trimer	¹Σ_g	D_∞h
837	C₃	carbon trimer	¹A₁	C_2v
838	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
839	SiC₂	Silicon dicarbide
840	C₃H₃^-	Propargyl anion	¹A^'	C_s
841	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
842	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
843	C₃H₄	cyclopropene	¹A₁	C_2v
844	CH₂CCH₂	allene	¹A₁	D_2d
845	CH₃CCH	propyne	¹A^'	C_3v
846	C₃H₅	Allyl radical	²A₂	C_2v
847	CH₃CHCH	1-propenyl radical	²A^'	C_s
848	C₃H₆	Cyclopropane	¹A₁^'	D_3h
849	CH₂CHCH₃	Propene	¹A^'	C_s
850	C₃H₇	n-Propyl radical	²A^"	C₁
851	C₃H₇⁺	cyclopropane, protonated
852	CH₃CHCH₃	Isopropyl radical	²A	C₂
853	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
854	C₃H₈	Propane	¹A₁	C_2v
855	Si₃H₈	trisilane
856	LiCN	lithium cyanide	¹Σ	C*V LiCN
857	LiCN	lithium cyanide	¹A^'	C_s
858	LiCN	lithium cyanide	¹Σ	C*V LiNC
859	NaCN	Sodium Cyanide	¹Σ	C_∞v
860	NaCN	Sodium Cyanide	¹A	C_s
861	NaCN	Sodium Cyanide	¹Σ	C_∞v
862	ZnCN	Zinc monocyanide	²Σ	C_∞v
863	ZnNC	Zinc isocyanide	²Σ	C_∞v
864	AlCN	Aluminum monocyanide
865	AlNC	Aluminum isocyanide
866	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
867	CNN	Diazocarbene
868	NCN	Cyanoimidogen	³Σ_g	D_∞h
869	NCN	Cyanoimidogen	¹Σ_g	D_∞h
870	N₃	azide radical	²Π_g	D_∞h
871	N₃⁺	azide cation	³Σ_g	D_∞h
872	N₃⁺	azide cation	³Σ	C_∞v
873	HCCN	cyanomethylene	³Σ	C_∞v
874	HCCN	cyanomethylene
875	HN₃	hydrogen azide	¹A^'	C_s
876	HN₃⁺	Hydrazoic acid cation
877	HNCNH	diiminomethane	¹A	C₂
878	HNNNH⁺	1,2-Triazadienium
879	NH₂NN⁺	hydrazoic acid, protonated
880	CH₃CN	Acetonitrile	¹A₁	C_3v
881	CH₃CN^-	acetonitrile anion	²E	C_3v
882	CH₃CN⁺	Acetonitrile cation	²E	C_3v
883	HCNCH₂⁺	2H-Azirine cation
884	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
885	NH₂CNH⁺	cyanamide, cn protonated
886	NH₃CN⁺	cyanamide, amine protonated
887	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
888	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
889	CH₃CHNH	ethanimine	¹A^'	CS NH up
890	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
891	CH₃CH₂NH₂	Ethylamine
892	Li₂O	dilithium oxide	¹Σ_g	D_∞h
893	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
894	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
895	Li₂S	dilithium sulfide	¹A₁	C_2v
896	Na₂O	disodium monoxide	¹Σ_g	Linear
897	Na₂O	disodium monoxide	¹A₁	C_2v
898	Na₂S	Sodium sulfide
899	Na₂S	Sodium sulfide
900	LiO₂	Lithium dioxide
901	NaO₂	Sodium superoxide
902	CCO	Dicarbon monoxide	³Σ	C_∞v
903	CCO	Dicarbon monoxide	¹Π	C_∞v
904	CNO^-	fulminate	¹Σ	C_∞v
905	NCO	isocyanato radical	²Π	C_∞v
906	NCO^-	cyanate	¹Σ	C_∞v
907	SCN	thiocyanato radical	²Π	C_∞v
908	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
909	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
910	N₂O	Nitrous oxide	¹Σ	C_∞v
911	N₂O^-	Nitrous oxide anion	²A^'	C_s
912	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
913	NNS	Nitrogen sulfide	¹Σ	C_∞v
914	CO₂	Carbon dioxide	¹Σ_g	D_∞h
915	CO₂^-	Carbon dioxide anion	²A₁	C_2v
916	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
917	OCS	Carbonyl sulfide	¹Σ	C_∞v
918	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
919	CS₂	Carbon disulfide	¹Σ_g	D_∞h
920	CS₂^-	Carbon disulfide anion	²A₁	C_2v
921	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
922	TiO₂	Titanium dioxide	¹A₁	C_2v
923	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
924	OCSe	Carbonyl selenide	¹Σ	C_∞v
925	SCSe	Carbon sulfide selenide
926	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
927	NO₂	Nitrogen dioxide	²A₁	C_2v
928	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
929	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
930	NSO	sulfinyl amidogen
931	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
932	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
933	SNO	Nitrogen oxide sulfide
934	O₃	Ozone	¹A₁	C_s
935	O₃^-	Ozone anion	²B₁	C_2v
936	O₃⁺	Ozone cation	²A₁	C_2v
937	SO₂	Sulfur dioxide	¹A₁	C_2v
938	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
939	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
940	SSO	Disulfur monoxide	¹A^'	C_s
941	S₃	Sulfur trimer	¹A₁	C_2v
942	S₃	Sulfur trimer
943	S₃⁺	Sulfur trimer cation	²B₂	C_2v
944	SeO₂	Selenium dioxide	¹A₁	C_2v
945	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
946	HCCO	ketenyl radical	²Π	C_∞v
947	HCCO	ketenyl radical	²A^"	C_s
948	HCNO	fulminic acid	¹Σ	C_∞v
949	HCOO	formate neutral radical	²A^'	C_s
950	HOCO	Hydrocarboxyl radical	¹A^'	cis
951	HOCO	Hydrocarboxyl radical	¹A^'	trans
952	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
953	HNO₂⁺	nitrous acid cation	²A^'	C_s
954	O₃H⁺	protonated ozone	¹A^'	C_s
955	O₃H⁺	protonated ozone
956	C₂H₂O	Oxirene	¹A₁	C_2v
957	CH₂CO	Ketene	¹A₁	C_2v
958	CH₂CO⁺	Ketene cation	²B₁	C_2v
959	CH₂CS	Thioketene
960	Be(OH)₂	Beryllium hydroxide
961	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
962	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
963	NH₂NO	Nitrosamide	¹A	C₁
964	H₂COO	Dioxymethyl radical	²A^'	C_s
965	H₂COO⁺	dioxymethyl cation	²A^'	C_s
966	HCOOH	Formic acid	¹A^'	C_s
967	HCOOH	Formic acid
968	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
969	BH₃CO	Borane carbonyl	¹A₁	C_3v
970	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
971	CH₂CHO	Vinyloxy radical	²A^"	C_s
972	CH₂COH⁺	ketene, protonated
973	CH₃CO⁺	acetyl cation	¹A₁	C_3v
974	CH₂NOH	formaldoxime	¹A^'	C_s
975	CH₃NO	nitrosomethane	¹A^'	C_s
976	CHONH₂	formamide	¹A^'	Planar
977	CHONH₂	formamide	¹A	Non-Planar
978	CNOH₃	1,2-oxaziridine	¹A	C₁
979	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
980	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
981	NHCHSH	Methanimidothioic acid
982	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
983	C₂H₄O	Ethylene oxide	¹A₁	C_2v
984	C₂H₄O⁺	ethylene oxide cation
985	CH₃CHO	Acetaldehyde	¹A^'	C_s
986	CH₃CHO⁺	acetaldehyde cation
987	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
988	C₂H₄S	Thiirane	¹A₁	C_2v
989	CH₂CHSH	Ethenethiol
990	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
991	NH₂CHOH⁺	Formamide, O-protonated
992	CH₃SSH	Hydrogen methyl disulfide
993	HSCH₂SH	Methanedithiol
994	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
995	CH₃CH₂O	Ethoxy radical	²A^'	C_s
996	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
997	CH₃CH₂OH	Ethanol	¹A^'	C_s
998	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
999	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1000	CH₃CH₂SH	ethanethiol	¹A	C₁
1001	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1002	CH₃SCH₃⁺	dimethyl sulfide cation
1003	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1004	BrCN	Cyanogen bromide	¹Σ	C_∞v
1005	FBO	Boron monofluoride monoxide
1006	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1007	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1008	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1009	BeBr₂	Beryllium bromide
1010	FCO	Carbonyl fluoride	²A^'	C_s
1011	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1012	ClCO	carbonyl monochloride	²A^'	C_s
1013	BF₂	Boron difluoride radical	²A₁	C_2v
1014	FNO	Nitrosyl fluoride	¹A^'	C_s
1015	ClNO	Nitrosyl chloride	¹A^'	C_s
1016	FNS	Thionitrosyl fluoride	¹A^'	C_s
1017	FSN	Thiazyl fluoride	¹A^'	C_s
1018	OPCl	Phosphorus oxychloride
1019	BrNO	Nitrosyl bromide	¹A^'	C_s
1020	CF₂	Difluoromethylene	¹A₁	D_∞h
1021	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1022	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1023	CFCl	chlorofluoromethylene	¹A^'	C_s
1024	SiF₂	Silicon difluoride	¹A₁	C_2v
1025	SiF₂	Silicon difluoride	³B₁	C_2v
1026	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1027	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1028	GeF₂	Germanium difluoride	¹A₁	C_2v
1029	GeCl₂	Germanium dichloride	¹A₁	C_2v
1030	FOO⁺	Fluorine dioxide cation
1031	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1032	OClO	Chlorine dioxide	²B₁	D_∞h
1033	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1034	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1035	ClSO	Sulfur chloride oxide	²A^"	C_s
1036	BrOO	Bromine dioxide
1037	OBrO	Bromine dioxide radical	²B₁	C_2v
1038	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1039	PF₂	Phosphorus difluoride
1040	PF₂⁺	Phosphorus difluoride cation
1041	FClO	chlorosyl fluoride	¹A^'	C_s
1042	ClOF	Chlorine hypofluorite	¹A^'	C_s
1043	SF₂	sulfur difluoride	¹A₁	C_2v
1044	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1045	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1046	SCl₂	Sulfur dichloride	¹A₁	C_2v
1047	SeF₂	Selenium difluoride
1048	BrOCl	Bromine hypochlorite	¹A^'	C_s
1049	SeCl₂	Selenium Dichloride
1050	SBr₂	Sulfur dibromide
1051	SeBr₂	Selenium dibromide
1052	BrOBr	Bromine oxide	¹A₁	C_2v
1053	Br₃^-	tribromide anion
1054	SFCl	Sulfur chloride fluoride
1055	HCCF	Fluoroacetylene	¹Σ	C_∞v
1056	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1057	HFCO⁺	formyl fluoride cation	²A^'	C_s
1058	COHCl	Formyl chloride	¹A^'	C_s
1059	COHBr	Formyl bromide	¹A^'	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	HOClO	Chlorous acid	¹A	C₁
1066	NHF₂	difluoramine
1067	NHCl₂	dichloroamine
1068	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1069	SiH₂F₂	difluorosilane
1070	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1071	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1072	CH₂Br₂	dibromomethane	¹A₁	C_2v
1073	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1074	CH₃MgBr	Methyl Magnesium Bromide
1075	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1076	CH₂FOH	fluoromethanol
1077	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1078	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1079	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1080	C₄	Carbon tetramer	³Σ_g	D_∞h
1081	C₄	Carbon tetramer
1082	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1083	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1084	C₄H₄	cyclobutadiene	¹A_g	D_2h
1085	C₄H₄	Tetrahedrane
1086	C₄H₆	1-Methylcyclopropene	¹A	C₁
1087	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1088	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1089	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1090	Li₃N	trilithium nitride	¹A^'	D_3h
1091	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1092	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1093	As₄	Arsenic tetramer	¹A₁	T_d
1094	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1095	H₂CNCN	cyanamide, methylene
1096	HNCCNH	Ethenediimine
1097	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1098	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1099	CH₅N₃	Guanidine	¹A	C₁
1100	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1101	CH₇N₃	triaminomethane
1102	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1103	N(SiH₃)₃	trisilylamine
1104	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1105	ONNO	NO dimer	¹A_g	trans C2H
1106	ONNO	NO dimer	¹A₁	cis C2V
1107	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1108	NO₃^-	nitrate anion	¹A₁^'	D_3h
1109	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1110	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1111	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1112	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1113	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1114	SO₃^--	Sulfate dianion
1115	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1116	S₄	Sulfur tetramer
1117	S₄	Sulfur tetramer
1118	S₄	Sulfur tetramer
1119	HNO₃	Nitric acid	¹A^'	C_s
1120	C₃H₂O	Propadienal
1121	C₃H₂O	Propadienal
1122	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1123	C₂H₃NO	Nitrosoethylene
1124	CH₃NCO	methylisocyante
1125	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1126	H₃BO₃	Boric acid	¹A^'	C_3h
1127	H₃AlO₃	Aluminum hydroxide
1128	CH₂CHCHO	Acrolein	¹A^'	C_s
1129	CH₂CHCHO	Acrolein
1130	NH₂CONH₂	Urea	¹A₁	C_2v
1131	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1132	CH₃CH₂CHO	Propanal	¹A^'	C_s
1133	CH₃COCH₃	Acetone	¹A₁	C_2v
1134	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1135	C₃H₇OH	1-Propanol
1136	Li₂F₂	Lithium fluoride dimer
1137	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1138	BrONO	Bromine nitrite	¹A^'	CS trans
1139	CF₂O	Carbonic difluoride	¹A₁	C_2v
1140	CF₂O⁺	Carbonic difluoride cation
1141	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1142	Cl₂CS	Thiophosgene	¹A₁	C_2v
1143	COBr₂	Carbonic dibromide	¹A₁	C_2v
1144	BF₃	Borane, trifluoro-	¹A^'	D_3h
1145	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1146	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1147	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1148	BF₃⁺	boron trifluoride cation
1149	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1150	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1151	BCl₃⁺	Boron Trichloride cation
1152	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1153	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1154	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1155	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1156	CF₂Cl	difluorochloromethyl radical
1157	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1158	CFCl₂	dichlorofluoromethyl radical
1159	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1160	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1161	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1162	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1163	ClO₂F	Chloryl fluoride	¹A^'	C_s
1164	FSSF	Difluorodisulfane	¹A	C₂
1165	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1166	SSCl₂	Thiothionyl chloride
1167	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1168	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1169	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1170	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1171	NCl₃	nitrogen trichloride	¹A₁	C_3v
1172	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1173	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1174	SF₃	Sulfur trifluoride	²A^'	C_s
1175	HClO₃	Chloric Acid	¹A^'	C_s
1176	HClO₃	Chloric Acid	¹A	C₁
1177	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1178	SiHF₃	trifluorosilane
1179	CHCl₃	Chloroform	¹A₁	C_3v
1180	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1181	CHFClBr	fluorochlorobromomethane	¹A	C₁
1182	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1183	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1184	AsF₃H⁺	Arsenic trifluoride, protonated
1185	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1186	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1187	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1188	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1189	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1190	CH₂CHCH₂F	Allyl Fluoride
1191	CH₂CHCH₂F	Allyl Fluoride
1192	CH₃CHCHF	trans-1-Fluoro-1-propene
1193	CH₂FCH₂OH	2-fluoroethanol
1194	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1195	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1196	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1197	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1198	B₅H₉	pentaborane9
1199	C₅H₄	pentatetraene
1200	C₅H₈	Bicyclo[1.1.1]pentane
1201	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1202	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1203	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1204	B₂O₃	diboron trioxide
1205	B₂O₃	diboron trioxide
1206	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1207	C₃H₃NO	Isoxazole	¹A^'	C_s
1208	C₄H₄O	Furan	¹A₁	C₂
1209	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1210	CH₂CHSCHCH₂	Divinyl sulfide
1211	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1212	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1213	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1214	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1215	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1216	CCl₄	Carbon tetrachloride	¹A₁	T_d
1217	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1218	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1219	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1220	CH₂ClCCCl	1,3-dichloropropyne
1221	CHCl₂CCH	3,3-dichloropropyne
1222	C₂H₂N₂O	Furazan
1223	C₆H₄	Benzyne	¹A₁	C_2v
1224	C₆H₅^-	phenyl anion	¹A₁	C_2v
1225	C₆H₆	Benzene	¹A_1g	D_6h
1226	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1227	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1228	C₂O₄^--	oxalate anion	¹A₁	D_2d
1229	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1230	C₃H₂O₃	vinylene carbonate
1231	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1232	C₅H₆O	2H-Pyran
1233	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1234	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1235	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1236	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1237	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1238	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1239	SF₅	Sulfur pentafluoride	²A₁	C_4v
1240	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1241	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1242	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1243	C₅H₄O₂	furfural	¹A^'	OCCO cis
1244	C₅H₄O₂	furfural	¹A^'	OCCO trans
1245	C₆H₁₂O	Oxepane
1246	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1247	C₈H₈	cubane	¹A_1G	O_h
1248	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1249	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1250	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1251	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1252	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1253	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1254	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1255	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1256	C₁₃H₁₀	Fluorene

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 anion	cp-
70	CP⁺	carbon monophosphide cation	cp+
71	TiN	Titanium mononitride	tin
72	SbN	Antimony nitride	sbn
73	As₂	Arsenic diatomic	as2
74	NNH	Dinitrogen monohydride	nnh
75	NaO^-	sodium oxide anion	nao-
76	NaO⁺	sodium oxide cation	nao+
77	KO	Potassium monoxide	ko
78	KO⁺	Potassium monoxide cation	ko+
79	CuO	Copper Monoxide	cuo
80	CaO	Calcium monoxide	cao
81	CaS	Calcium sulfide	cas
82	ZnO	zinc monoxide	zno
83	BeS^-	Beryllium monosulfide anion	bes-
84	BeS⁺	Beryllium monosulfide cation	bes+
85	CS⁺	carbon monosulfide cation	cs+
86	AsO	Arsenic monoxide	aso
87	SeS	Selenium monosulfide	ses
88	TeO	Tellurium monoxide	teo
89	Te₂	Tellurium diatomic	te2
90	KOH	Potassium hydroxide	koh
91	CaOH	Calcium monohydroxide	caoh
92	HCS	Thioformyl radical	hcs
93	NH₃S	sulfidoazane	nh3s
94	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
95	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
96	H₂ONH₃	Water Ammonia Dimer	h2onh3
97	KF	Potassium Fluoride	kf
98	KCl	Potassium Chloride	kcl
99	CuF	Copper monofluoride	cuf
100	LiBr^-	lithium bromide anion	libr-
101	LiBr⁺	lithium bromide cation	libr+
102	CuCl	Copper monochloride	cucl
103	NaBr^-	sodium bromide anion	nabr-
104	NaBr⁺	sodium bromide cation	nabr+
105	KBr	Potassium Bromide	kbr
106	LiI	Lithium Iodide	lii
107	NaI	Sodium Iodide	nai
108	KI	Potassium Iodide	ki
109	CaF	Calcium monofluoride	caf
110	CaCl	calcium monochloride	cacl
111	TiCl	Titanium Monochloride	ticl
112	ZnF^-	Zinc monofluoride anion	znf-
113	ZnF⁺	Zinc monofluoride cation	znf+
114	ZnCl	Zinc monochloride	zncl
115	CaBr	Calcium monobromide	cabr
116	AlCl^-	aluminum monochloride anion	alcl-
117	AlCl⁺	aluminum monochloride cation	alcl+
118	AlI	Aluminum monoiodide	ali
119	CF^-	carbon monofluoride anion	cf-
120	CCl^-	carbon monochloride anion	ccl-
121	SbF	Antimony monofluoride	sbf
122	SbCl	Antimony monochloride	sbcl
123	ClO^-	chlorine monoxide anion	clo-
124	IO	Iodine monoxide	io
125	ClF^-	clorine monofluoride anion	clf-
126	BrF^-	bromine fluoride anion	brf-
127	BrF⁺	bromine fluoride cation	brf+
128	BrCl^-	bromine chloride anion	brcl-
129	BrCl⁺	bromine chloride cation	brcl+
130	IF	Iodine monofluoride	if
131	ICl	Iodine monochloride	icl
132	IBr	Iodine monobromide	ibr
133	I₂	Iodine diatomic	i2
134	I₂⁺	Iodine diatomic cation	i2+
135	HOI	Hypoiodous acid	hoi
136	FHF	Hydrogen difluoride	fhf
137	SiH₃Br	bromosilane	sih3br
138	CH₃I	methyl iodide	ch3i
139	SiH₃I	Silyl Iodide	sih3i
140	C₃H₃	cyclopropenyl radical	cpr
141	C₃H₃	Propargyl radical	propargyl
142	C₃H₅⁺	Allyl cation	allyl+
143	Zn(CH₃)₂	dimethyl zinc	dmz
144	SiH₂(CH₃)₂	dimethylsilane	dms
145	KCN	Potassium cyanide	kcn
146	CuCN	Copper cyanide	cucn
147	N₃^-	azide anion	n3-
148	HCNN	diazomethyl radical	hcnn
149	CH₂N₂	diazirine	ch2n2
150	CH₂NN	diazomethane	ch2nn
151	NH₂CN	cyanamide	cyanamide
152	CH₃NC	methyl isocyanide	ch3nc
153	CHNCH₂	2H-Azirine	c157164
154	CHNHCH	1H-Azirine	chnhch
155	H₂CCNH	Ethenimine	ch2cnh
156	H₂CNCH	methyleneaminomethylene	ch2nch
157	HCCNH₂	Ethynamine	hccnh2
158	NCNH₃⁺	Cyanamide, protonated	ncnh3+
159	CH₂CHNH	vinylazine	ch2chnh
160	NHCHNH₂	aminomethanimine	cn2h4
161	C₂H₅N	Aziridine	c2h5n
162	CH₂CHNH₂	aminoethene	aminoethene
163	NH₂BHNH₂	diaminoborane	nh2bhnh2
164	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
165	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
166	CH₃NHCH₃	Dimethylamine	ch3nhch3
167	CH₃PHCH₃	dimethylphosphine	ch3phch3
168	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
169	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
170	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
171	SCN^-	thiocyanide anion	scn-
172	BO₂	Boron dioxide	bo2
173	PPO	Phosphorus oxide phosphide	ppo
174	SiO₂	silicon dioxide	sio2
175	SiS₂	Silicon disulfide	sis2
176	CSe₂	Carbon diselenide	cse2
177	SCTe	Carbon sulfide Telluride	scte
178	PO₂	Phosphorus dioxide	po2
179	AsO₂	Aresenic dioxide	aso2
180	S₃^-	Sulfur trimer anion	s3-
181	TeO₂	Tellurium Dioxide	teo2
182	CS₂H⁺	Carbon disulfide, protonated	cs2h+
183	HNCO	Isocyanic acid	hnco
184	HOCN	cyanic acid	hocn
185	HNCS	Isothiocyanic acid	hncs
186	HSCN	thiocyanic acid	hscn
187	HCO₂^-	formate anion	hco2-
188	HNNO	nitrosoazane	hnno
189	HNNO⁺	Nitrous oxide, N-protonated	hnno+
190	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
191	HNO₂	Nitrous acid	hno2
192	SO₂H⁺	protonated sulfur dioxide	so2h+
193	HCCOH	ethynol	hccoh
194	CH₂O₂	Dioxirane	diox
195	H₂O₃	Hydrogen trioxide	h2o3
196	HSSSH	trisulfane	hsssh
197	NaOCH₃	Sodium methoxide	naoch3
198	CH₃CO	Acetyl radical	ch3co
199	CH₃CO^-	Acetyl anion	ch3co-
200	CHSNH₂	thioformamide	chsnh2
201	CH₂OOH	CH2OOH radical	ch2ooh
202	CH₃OO	methylperoxy radical	ch3oo
203	CH₃OO^-	methylperoxy anion	ch3oo-
204	CH₂CHOH	ethenol	ch2choh
205	CH₃CHS	Thioacetaldehyde	ch3chs
206	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
207	CH₂(OH)₂	methanediol	ch2o2h2
208	CH₃OOH	Methyl peroxide	ch3ooh
209	H₂OH₂CO	water formaldehyde dimer	h2oh2co
210	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
211	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
212	CH₃OCH₂	methoxymethyl radical	ch3och2
213	NH₂CH₂OH	aminomethanol	nh2ch2oh
214	CH₃SeCH₃	dimethylselenide	dmse
215	CH₃OHH₂O	methanol water dimer	ch3ohh2o
216	H₂OCH₃OH	water methanol dimer	h2och3oh
217	CuF₂	Copper difluoride	cuf2
218	ZnF₂	Zinc difluoride	znf2
219	FCN	Cyanogen fluoride	fcn
220	ClCN	chlorocyanogen	clcn
221	ICN	Cyanogen iodide	icn
222	MgCl₂	Magnesium dichloride	mgcl2
223	CaCl₂	Calcium Chloride	cacl2
224	ZnCl₂	Zinc dichloride	zncl2
225	CaBr₂	Calcium dibromide	cabr2
226	CaF₂	Calcium difluoride	caf2
227	INO	Nitrosyl iodide	ino
228	SiF₂⁺	Silicon difluoride cation	sif2+
229	CCl₂	dichloromethylene	ccl2
230	SiCl₂	Dichlorosilylene	sicl2
231	CBr₂	dibromomethylene	cbr2
232	FOO	Dioxygen monofluoride radical	foo
233	ClOO	chloroperoxy radical	cloo
234	ClS₂	Sulfur chloride	cls2
235	NF₂	Difluoroamino radical	nf2
236	F₂O	Difluorine monoxide	f2o
237	Cl₂O	Dichlorine monoxide	cl2o
238	F₃^-	trifluoride anion	f3-
239	Cl₃^-	trichloride anion	cl3-
240	I₃^-	triiodide	i3-
241	HCCCl	Chloroacetylene	hcccl
242	HCCBr	bromoacetylene	hccbr
243	HFCO	formyl fluoride	hfco
244	BHF₂	Difluoroborane	bhf2
245	BHCl₂	Borane, dichloro-	bhcl2
246	CHCl₂	dichloromethyl radical	chcl2
247	CHBr₂	dibromomethyl radical	chbr2
248	CH₂FCl	fluorochloromethane	ch2fcl
249	CH₂BrF	Methane, bromofluoro-	ch2fbr
250	CH₂FI	fluoroiodomethane	ch2fi
251	CH₂ClI	chloroiodomethane	ch2cli
252	CH₂BrI	bromoiodomethane	ch2bri
253	CH₂I₂	Diiodomethane	ch2i2
254	CH₂CHF⁺	fluoroethene cation	ch2chf+
255	C₂H₃Cl	Ethene, chloro-	ch2chcl
256	C₂H₃Br	vinyl bromide	c2h3br
257	C₂H₃I	Vinyl iodide	c2h3i
258	CH₃OCl	methyl hypochlorite	ch3ocl
259	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
260	CHClCH₃	1-chloroethyl radical	chclch3
261	C₂H₅F	fluoroethane	c2h5f
262	CH₃CH₂Cl	Ethyl chloride	c2h5cl
263	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
264	C₂H₅I	Ethyl iodide	c2h5i
265	XeF₂	Xenon difluoride	xef2
266	C₄H₂	Diacetylene	c4h2
267	C₂H₃CCH	1-Buten-3-yne	c2h3cch
268	H₂CCCCH₂	Butatriene	h2cccch2
269	C₄H₆	Cyclobutene	c822355
270	C₄H₆	Methylenecyclopropane	c6142730
271	CH₂CCHCH₃	1,2-Butadiene	butad12
272	CH₂CHCHCH₂	1,3-Butadiene	c106990
273	CH₃CCCH₃	2-Butyne	c503173
274	CHCCH₂CH₃	1-Butyne	c107006
275	CH₃CHCHCH₂	methylallyl radical	c4h7
276	C₄H₈	methylcyclopropane	mcp
277	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
278	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
279	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
280	B(CH₃)₃	trimethylborane	bme3
281	Al(CH₃)₃	trimethyl aluminum	tma
282	C(CH₃)₃	Tert-butyl radical	tbutyl
283	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
284	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
285	CH₃CH(CH₃)CH₃	Isobutane	isobutane
286	SiH(CH₃)₃	trimethylsilane	trimsi
287	P₄	Phosphorus tetramer	p4
288	HCCCN	Cyanoacetylene	hcccn
289	C₃H₃N	acrylonitrile	ch2chcn
290	CH₃N₃	methyl azide	ch3n3
291	NH₂CCNH₂	Diaminoacetylene	daa
292	NH₂CH₂CN	Aminoacetonitrile	aan
293	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
294	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
295	H₂NCHCHNH₂	diaminoethylene	dae
296	CH₆N₃⁺	guanidinium	ch6n3+
297	C₃H₇N	Cyclopropylamine	cpram
298	C₃H₇N	Azetidine	azet
299	C₄H₈	cyclobutane	cbutane
300	C₂H₈N₂	Ethylenediamine	ethdiam
301	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
302	N(CH₃)₃	Trimethylamine	trimeam
303	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
304	P(CH₃)₃	trimethylphosphine	tmp
305	As(CH₃)₃	trimethyl arsine	tmas
306	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
307	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
308	Li₂O₂	dilithium dioxide	li2o2
309	Na₂O₂	disodium dioxide	na2o2
310	K₂O₂	dipotassium dioxide	k2o2
311	B₂O₂	Diboron dioxide	b2o2
312	CO₃	Carbon trioxide	co3
313	CO₃^--	carbonate	co3--
314	CS₃^--	Carbonotrithioate	cs3--
315	NO₃	Nitrogen trioxide	no3
316	SeO₃	selenium trioxide	seo3
317	TeO₃	Tellurium trioxide	teo3
318	HCO₃^-	bicarbonate anion	hco3-
319	HSO₃	Hydroxysulfonyl radical	hso3
320	NH₂NO₂	nitramide	nh2no2
321	C₂H₂CO	cyclopropenone	c2h2co
322	HCCCHO	2-propynal	hcccho
323	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
324	H₂CO₃	Carbonic acid	h2co3
325	H₂CS₃	thiocarbonic acid	h2cs3
326	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
327	H₂SO₃	Sulfurous acid	h2so3
328	HOCH₂CN	cyanomethanol	hoch2cn
329	CH₃COO^-	acetate anion	ch3coo-
330	CH₃ONO	Methyl nitrite	ch3ono
331	NH₂COOH	Carbamic acid	nh2cooh
332	H₃CO₃⁺	carbonic acid, protonated	h3co3+
333	C₃H₄O	2-Propyn-1-ol	c107197
334	C₃H₄O	allenol	c9000071
335	C₃H₄O	Cyclopropanone	cpone
336	C₃H₄O	Methylketene	c6004440
337	NH₂CONH₂⁺	Urea cation	urea+
338	NH₂CSNH₂	Thiourea	thiourea
339	C₂H₄O₂	1,3-dioxetane	c2h4o2
340	CH₃COOH	Acetic acid	ch3cooh
341	CH₃OCHO	methyl formate	ch3ocho
342	CHOCH₂OH	hydroxy acetaldehyde	haa
343	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
344	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
345	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
346	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
347	HCOOHH₂O	Formic acid water dimer	hcoohh2o
348	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
349	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
350	CH₃C(OH)=NH	Ethaninidic acid	eia
351	CH₃CHNOH	Acetaldoxime	acetaldoxime
352	CH₃CONH₂	Acetamide	acetamide
353	HCONHCH₃	N-methylformamide	nmfa
354	CH₃CSNH₂	Ethanethioamide	ch3csnh2
355	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
356	H₂NCOHNH₂⁺	urea, protonated	ureah+
357	C₂H₅OO	ethylperoxy radical	c2h5oo
358	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
359	C₃H₅OH	Cyclopropanol	cproh
360	C₃H₆O	2-Propen-1-ol	c107186
361	C₃H₆O	Acetone enol	enol
362	C₃H₆O	Oxetane	oxetane
363	C₃H₆O	Propylene oxide	prox
364	CH₃COCH₃^-	acetone anion	ch3coch3-
365	C₃H₆S	Thietane	thietane
366	C₃H₆S	Thiirane, methyl-	methiirane
367	CH₃CSCH₃	Thioacetone	ch3csch3
368	C₂H₆O₂	1,2-Ethanediol	ethdiol
369	CH₃OOCH₃	dimethylperoxide	dmp
370	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
371	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
372	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
373	HOCH₂CH₂NH₂	monoethanolamine	mea
374	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
375	CH₃OC₂H₅	Ethane, methoxy-	etome
376	C₃H₇SH	1-Propanethiol	prsh
377	CH₃CHSHCH₃	2-Propanethiol	isoprsh
378	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
379	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
380	Na₂F₂	Sodium Fluoride Dimer	na2f2
381	Na₂Cl₂	Disodium dichloride	na2cl2
382	C₂F₂	difluoroacetylene	c2f2
383	C₂Cl₂	dichloroacetylene	c2cl2
384	FNO₂	Nitryl fluoride	fno2
385	FONO	Nitrosyl hypofluorite	fono
386	ClNO₂	Nitryl chloride	clno2
387	ClONO	chlorine nitrite	clono
388	N₂F₂	(Z)-Difluorodiazene	n2f2_z
389	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
390	CCl₂O	Phosgene	cl2co
391	BClF₂	Chlorodifluoroborane	bclf2
392	AlF₂Cl	Aluminum chloride difluoride	alclf2
393	ScF₃	Scandium trifluoride	ScF3
394	AlFCl₂	Aluminum dichloride fluoride	alcl2f
395	AlCl₃	Aluminum trichloride	alcl3
396	BBr₃	Boron tribromide	bbr3
397	AlBr₃	Aluminum Bromide	albr3
398	ClO₃	Chlorine trioxide	clo3
399	ClO₃^-	chlorate anion	clo3-
400	BrO₃^-	Bromate anion	bro3-
401	CF₃	Trifluoromethyl radical	cf3
402	SiF₃	Silicon trifluoride radical	sif3
403	CCl₃	Trichloromethyl radical	ccl3
404	CBr₃	tribromomethyl radical	cbr3
405	FOOF	Perfluoroperoxide	foof
406	F₂SO	Thionyl Fluoride	f2so
407	ClOOCl	Dichlorine dioxide	cloocl
408	SOCl₂	thionyl chloride	socl2
409	SeOCl₂	selenium oxychloride	seocl2
410	PF₃	Phosphorus trifluoride	pf3
411	AsF₃	Arsenic trifluoride	asf3
412	PCl₃	Phosphorus trichloride	pcl3
413	SbF₃	Antimony Trifluoride	sbf3
414	AsCl₃	Arsenous trichloride	ascl3
415	SbCl₃	Antimony Trichloride	sbcl3
416	AsBr₃	Arsenic tribromide	asbr3
417	NI₃	Nitrogen triiodide	ni3
418	PI₃	Phosphorus triiodide	pi3
419	ClSSCl	Disulfur dichloride	s2cl2
420	ClF₃	Chlorine trifluoride	clf3
421	BrF₃	Bromine trifluoride	brf3
422	IF₃	iodone trifluoride	if3
423	CHF₂Cl	difluorochloromethane	chf2cl
424	CHFCl₂	fluorodichloromethane	chfcl2
425	CDCl₃	trichloromethane-d	cdcl3
426	SiHCl₃	Trichlorosilane	sihcl3
427	CHF₂I	difluoroiodomethane	chf2i
428	CHBr₂F	dibromofluoromethane	chbr2f
429	CHFClI	fluorochloroiodomethane	chfcli
430	CHCl₂I	dichloroiodomethane	chcl2i
431	CHBr₃	bromoform	chbr3
432	CHI₃	Iodoform	chi3
433	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
434	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
435	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
436	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
437	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
438	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
439	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
440	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
441	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
442	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
443	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
444	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
445	CH₃COF	Acetyl fluoride	ch3cof
446	CH₂ClCHO	chloroacetaldehyde	ch2clcho
447	CH₃COCl	Acetyl Chloride	ch3cocl
448	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
449	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
450	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
451	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
452	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
453	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
454	CH₂CFCH₃	2-fluoropropene	2fpro
455	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
456	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
457	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
458	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
459	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
460	CH₂FCH₂CH₃	1-Fluoropropane	prf1
461	CH₃CH₂CH₂Br	n-propyl bromide	prbr
462	CH₃CHBrCH₃	i-propyl bromide	iprbr
463	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
464	C₅H₅	cyclopentadienyl radical	c5h5
465	C₅H₅^-	cylopentadienyl anion	c5h5-
466	C₅H₆	1,3-Cyclopentadiene	c542927
467	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
468	C₅H₆	3-Penten-1-yne, (E)-	c2004695
469	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
470	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
471	C₅H₆	Cyclopropylacetylene	c6746947
472	C₅H₆	Propellane	propellane
473	C₅H₇	1,3-pentadienyl radical	pdyl
474	C₅H₇	cyclopentenyl radical	cpyl
475	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
476	C₅H₈	1,2-Pentadiene	c591957
477	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
478	C₅H₈	1,3-Pentadiene, (E)-	c2004708
479	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
480	C₅H₈	1,4-Pentadiene	c591935
481	C₅H₈	1-pentyne	a1pentyne
482	C₅H₈	2,3-Pentadiene	c591968
483	C₅H₈	Cyclobutane, methylene-	c1120565
484	C₅H₈	Cyclopentene	c142290
485	C₅H₈	Ethenylcyclopropane	c693867
486	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
487	C₅H₁₀	1-Butene, 2-methyl-	c563462
488	C₅H₁₀	2-Butene, 2-methyl-	c513359
489	C₅H₁₀	2-Pentene, (E)-	c646048
490	C₅H₁₀	2-Pentene, (Z)-	c627203
491	C₅H₁₀	Cyclopentane	c287923
492	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
493	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
494	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
495	C₅H₁₂	Butane, 2-methyl-	buta2
496	C₅H₁₂	Pentane	pentane
497	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
498	Si(CH₃)₄	tetramethylsilane	tms
499	N₂O₃	Dinitrogen trioxide	n2o3
500	C₃H₂N₂	Malononitrile	c3h2n2
501	CH₂N₄	1H-Tetrazole	1htz
502	C₃H₃N₂	imidazolyl radical	im
503	C₃H₃N₂^-	imidizolyl anion	im-
504	C₂H₃N₃	1H-1,2,4-Triazole	c288880
505	C₄H₄N	pyrrolide radical	c4h4n
506	C₄H₄N^-	pyrrolide anion	c4h4n-
507	C₃H₄N₂	1H-Imidazole	1himidaz
508	C₃H₄N₂	1H-Pyrazole	1hpyraz
509	C₃H₄N₂	2H-Imidazole	imid2h
510	C₄H₅N	(E)-2-Butenenitrile	c627269
511	C₄H₅N	(Z)-2-Butenenitrile	c1190767
512	C₄H₅N	2H-pyrrole	pyrrole2
513	C₄H₅N	3H-pyrrole	pyrrole3
514	C₄H₅N	Cyclopropanecarbonitrile	c5500210
515	C₄H₅N	Pyrrole	pyrrole
516	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
517	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
518	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
519	C₄H₆N⁺	pyrrole, protonated	ppyr
520	C₃H₆N₂	3-Aminopropionitrile	c151188
521	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
522	CH₃CH₂CH₂CN	Butanenitrile	c109740
523	C₅H₈	Bicyclo[2.1.0]pentane	c185944
524	C₅H₈	Spiropentane	c157404
525	C₄H₉N	Cyclobutylamine	cbam
526	C₄H₉N	Pyrrolidine	pyrrolidine
527	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
528	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
529	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
530	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
531	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
532	NH(C₂H₅)₂	diethylamine	dea
533	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
534	MgCO₃	Magnesium Carbonate	mgco3
535	BeCO₃	Beryllium Carbonate	beco3
536	CaCO₃	Calcium Carbonate	caco3
537	ONONO	Nitrosyl nitrite	onono
538	PO₄^---	phosphate	po4---
539	SO₄^--	sulfate	so4--
540	HOONO₂	peroxy nitric acid	hoono2
541	HSO₄^-	bisulfate anion	hso4-
542	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
543	CHOCOOH	oxo acetic acid	oaa
544	CHOOCHO	diformyl ether	choocho
545	H₂SO₄	Sulfuric acid	h2so4
546	H₂SeO₄	Selenic acid	h2seo4
547	C₃H₃NO	Oxazole	oxazole
548	C₃H₃NS	Thiazole	thiazole
549	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
550	CH₃NO₃	Methyl nitrate	ch3no3
551	H₃PO₄	Phosphoric Acid	h3po4
552	C₄H₄O⁺	Furan cation	furan+
553	CH₃COCCH	3-butyn-2-one	c1423605
554	C₄H₄S	Thiophene	furans
555	C₄H₄Se	selenophene	c4h4se
556	C₃H₄O₂	β–Propiolactone	beta
557	C₃H₄O₂	2-Propenoic acid	propenoic2
558	C₃H₄O₂	Methyl glyoxal	megly
559	C₃H₄O₂	propanedial	propanedial
560	C₃H₄O₂	propenalol	propenalol
561	HOCHCCHOH	allenediol	aldiol
562	C₂H₄O₃	trioxolane124	triox
563	HOCH₂COOH	Hydroxyacetic acid	hac
564	CH₂CHCONH₂	Acrylamide	c79061
565	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
566	CH₅N₃S	Hydrazinecarbothioamide	c79196
567	H₂NCH₂COOH	Glycine	glycine
568	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
569	C₄H₆O	cis-2-butenal	butenal2c
570	C₄H₆O	Cyclobutanone	cbutone
571	C₄H₆O	Furan, 2,3-dihydro-	furan23h
572	C₄H₆O	Furan, 2,5-dihydro-	furan25h
573	CH₂CHOCHCH₂	Vinyl ether	vinylether
574	CHOCHCHCH₃	2-Butenal	butenal2
575	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
576	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
577	C₂H₆N₂O	Urea, methyl-	c598505
578	C₃H₆O₂	1,3-Dioxolane	dioxolane
579	CH₃CH₂COOH	Propanoic Acid	propanoic
580	CH₃COOCH₃	methyl acetate	aame
581	HCOOC₂H₅	Ethyl formate	faee
582	C₂H₆O₂S	Dimethyl sulfone	c67710
583	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
584	C₃H₇NO	dimethylformamide	dmf
585	C₃H₇NO	Propanamide	propanam
586	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
587	C₄H₈O	Cyclobutanol	c2919235
588	C₄H₈O	Furan, tetrahydro-	thf
589	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
590	CH₃COCH₂CH₃	2-Butanone	buta2one
591	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
592	CHOCH₂CH₂CH₃	Butanal	butanal
593	C₄H₈S	Thiophene, tetrahydro-	tht
594	C₃H₈O₂	1,3-Propanediol	c504632
595	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
596	C₃H₈O₂	Methane, dimethoxy-	c109875
597	C₃H₈O₂	Propylene glycol	c57556
598	C₃H₈S₂	1,3-Propanedithiol	c109808
599	C₄H₁₀O	1-Butanol	butanol1
600	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
601	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
602	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
603	C₄H₁₀O	Methyl propyl ether	meopr
604	C₄H₁₀O	Propane, 2-methoxy-	c598538
605	C₄H₁₀O⁺	1-Butanol cation	butanol1+
606	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
607	C₂H₅SC₂H₅	Diethyl sulfide	etset
608	C₄H₉SH	1-Butanethiol	bush
609	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
610	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
611	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
612	FNO₃	Fluorine nitrate	fno3
613	ClONO₂	Chlorine nitrate	clono2
614	BrONO₂	Bromine nitrate	brono2
615	TiCl₄	Titanium tetrachloride	ticl4
616	ClO₄^-	perchlorate anion	clo4-
617	BF₄^-	tetrafluoroboron anion	bf4-
618	ClFO₃	Perchloryl fluoride	clfo3
619	SO₂F₂	Sulfuryl fluoride	so2f2
620	SO₂Cl₂	Sulfuryl chloride	so2cl2
621	F₃NO	Nitrogen trifluoride oxide	f3no
622	F₃PO	Phosphoryl fluoride	pf3o
623	Cl₃PO	Phosphoryl chloride	pcl3o
624	CF₄	Carbon tetrafluoride	cf4
625	SiF₄	Silicon tetrafluoride	sif4
626	TiF₄	Titanium tetrafluoride	tif4
627	CFCl₃	Trichloromonofluoromethane	cfcl3
628	CCl₄⁺	Carbon tetrachloride cation	ccl4+
629	SiCl₄	Silane, tetrachloro-	sicl4
630	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
631	CF₃I	trifluoroiodomethane	cf3i
632	CBrCl₃	Methane, bromotrichloro-	cbrcl3
633	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
634	GeCl₄	Germanium Tetrachloride	gecl4
635	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
636	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
637	CCl₃I	trichloroiodomethane	ccl3i
638	CFBr₃	fluorotribromomethane	cfbr3
639	CFClBrI	fluorochlorobromoiodomethane	cfclbri
640	CBr₃Cl	tribromochloromethane	cbr3cl
641	CF₂I₂	difluorodiiodomethane	cf2i2
642	CBr₄	Carbon tetrabromide	cbr4
643	CCl₂I₂	dichlorodiiodomethane	ccl2i2
644	SiBr₄	Silicon tetrabromide	sibr4
645	CBr₃I	tribromoiododmethane	cbr3i
646	GeBr₄	Germanium tetrabromide	gebr4
647	CI₄	tetraiodomethane	ci4
648	SiI₄	silicon tetraiodide	sii4
649	ClOF₃	Chlorine trifluoride oxide	clof3
650	SeF₄	Selenium tetrafluoride	sef4
651	SCl₄	Sulfur tetrachloride	scl4
652	C₂HF₃	Trifluoroethylene	c2hf3
653	CHClCCl₂	Trichloroethylene	chclccl2
654	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
655	HClO₄	perchloric acid	hclo4
656	HSO₃F	Fluorosulfonic acid	hso3f
657	CF₃OH	trifluoromethanol	cf3oh
658	CHClCCHCl	1,3-dichloroallene	chclcchcl
659	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
660	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
661	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
662	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
663	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
664	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
665	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
666	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
667	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
668	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
669	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
670	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
671	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
672	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
673	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
674	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
675	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
676	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
677	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
678	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
679	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
680	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
681	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
682	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
683	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
684	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
685	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
686	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
687	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
688	C₄H₉F	1-fluorobutane	butaf1
689	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
690	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
691	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
692	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
693	XeF₄	Xenon tetrafluoride	xef4
694	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
695	NH₃BF₃	Amminetrifluoroboron	nh3bf3
696	C₆H₂	hexatriyne	c6h2
697	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
698	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
699	C₆H₅	phenyl	phenyl
700	C₆H₆	Prismane	prismane
701	C₆H₆	1,2,4,5-Hexatetraene	ht1245
702	C₆H₆	2,4-Hexadiyne	hexadiyne
703	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
704	C₆H₆	Benzvalene	bv
705	C₆H₆	Dewar Benzene	dewar
706	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
707	C₆H₆	Trimethylenecycopropane	tmcp
708	C₆H₆⁺	Benzene cation	c6h6+
709	C₆H₇⁺	benzene, protonated	c6h7+
710	C₆H₈	(E)-hexa-1,3,5-triene	c821078
711	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
712	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
713	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
714	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
715	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
716	C₆H₈	3-Methylenecyclopentene	c930267
717	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
718	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
719	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
720	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
721	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
722	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
723	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
724	C₆H₁₀	1,5-Hexadiene	c592427
725	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
726	C₆H₁₀	1-Hexyne	hexyne1
727	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
728	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
729	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
730	C₆H₁₀	2-Hexyne	c764352
731	C₆H₁₀	3-Hexyne	hexyne3
732	C₆H₁₀	cyclohexene	cyclohexene
733	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
734	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
735	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
736	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
737	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
738	C₆H₁₂	(E)-2-Hexene	e2hexene
739	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
740	C₆H₁₂	(E)-hex-3-ene	e3hexene
741	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
742	C₆H₁₂	(Z)-hex-2-ene	z2hexene
743	C₆H₁₂	(Z)-hex-3-ene	z3hexene
744	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
745	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
746	C₆H₁₂	3-methylenepentane	c760214
747	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
748	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
749	C₆H₁₂	Cyclohexane	cyclohexane
750	C₆H₁₂	Cyclopentane, methyl-	c96377
751	C₆H₁₂	Ethylcyclobutane	c4806615
752	C₆H₁₂	hex-1-ene	hexene1
753	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
754	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
755	C₆H₁₄	Hexane	hexane
756	C₆H₁₄	Pentane, 2-methyl-	penta2
757	C₆H₁₄	Pentane, 3-methyl-	penta3
758	C₄N₂	2-Butynedinitrile	c4n2
759	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
760	C₄H₂N₂	Fumaronitrile	c4h2n2
761	C₃H₃N₃	1,3,5-Triazine	triazine135
762	CH₃N₅	5-Aminotetrazole	c4418615
763	C₄H₄N₂	1,3-Diazine	diazine13
764	C₄H₄N₂	Pyrazine	pyrazine
765	C₄H₄N₂	Pyridazine	pyridazine
766	C₄H₄N₂	Succinonitrile	c110612
767	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
768	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
769	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
770	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
771	C₅H₅N	E-2,4-pentadienenitrile	bdcn
772	C₅H₅N	Pyridine	pyridine
773	B₃N₃H₆	borazine	borazine
774	C₆H₆	Fulvene	fulvene
775	C₅H₆N⁺	Pyridinium	c5h6n
776	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
777	C₅H₇N	(E)-2-Pentenenitrile	c26294984
778	C₅H₇N	(E)-3-Pentenenitrile	c16529661
779	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
780	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
781	C₅H₇N	Cyclobutanecarbonitrile	c4426113
782	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
783	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
784	C₅H₉N	Pentanenitrile	c110598
785	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
786	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
787	C₅H₁₁N	Cyclopentanamine	cypentam
788	C₅H₁₁N	Piperidine	piper
789	C₄H₁₂N₂	1,2-Butanediamine	c4426486
790	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
791	Li₂CO₃	Lithium Carbonate	li2co3
792	Na₂CO₃	Sodium Carbonate	na2co3
793	MgSO₄	Magnesium Sulfate	mgso4
794	C₂H₂O₄	Oxalic Acid	oxalic
795	C₂H₃NO₃	Oxamic acid	oxamic
796	C₄H₄O₂	2(5H)-Furanone	furanone
797	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
798	C₂H₄N₂O₂	Oxalamide	oxalamide
799	C₂H₄N₂S₂	Ethanedithioamide	c79403
800	C₂H₄CO₃	Ethylene carbonate	etco3
801	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
802	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
803	C₄H₅NO	3-Methylisoxazole	isox3m
804	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
805	C₄H₅NS	4-Methylthiazole	c693958
806	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
807	C₅H₆O	2-methylfuran	furan2m
808	C₅H₆O	3-Methylfuran	furan3m
809	C₅H₆O	Pentadienal	pdal
810	C₅H₆S	Thiophene, 2-methyl-	c554143
811	C₅H₆S	Thiophene, 3-methyl-	c616444
812	C₄H₆O₂	2,3-Butanedione	c431038
813	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
814	C₄H₆O₂	Crotonic Acid	crot
815	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
816	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
817	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
818	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
819	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
820	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
821	C₄H₆OS	Vinyl sulfoxide	c1115157
822	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
823	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
824	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
825	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
826	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
827	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
828	C₄H₇NO	2-Pyrrolidinone	c616455
829	C₄H₇NO	Ethoxyacetonitrile	etoaccn
830	C₄H₇NO	Methacrylamide	c79390
831	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
832	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
833	C₃H₇ONO	Propyl nitrite	prono
834	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
835	CH₃CH(NH₂)COOH	Alanine	alanine
836	CH₃NHCH₂COOH	Sarcosine	sarcosine
837	NH₂CH₂CH₂COOH	β–alanine	betaalanine
838	NH₂COOC₂H₅	Urethane	urethane
839	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
840	C₅H₈O	Cyclopentanone	c120923
841	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
842	C₅H₈O	Methyl cyclopropyl ketone	c765435
843	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
844	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
845	NH₂CONHC₂H₅	Urea, ethyl-	c625525
846	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
847	C₄H₈O₂	1,4-Dioxane	dioxan14
848	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
849	C₄H₈OS	s-Ethyl thioacetate	c625605
850	C₃H₈O₃	1,2,3-Propanetriol	glycerin
851	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
852	C₄H₉NO	Butanamide	c541355
853	C₄H₉NO	Propanamide, 2-methyl-	c563837
854	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
855	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
856	C₅H₁₀O	2-methylbutyraldehyde	2meba
857	C₅H₁₀O	2-Pentanone	mpk
858	C₅H₁₀O	3-Pentanone	dek
859	C₅H₁₀O	Cyclopentanol	c96413
860	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
861	C₅H₁₀O	Pentanal	pal
862	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
863	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
864	C₅H₁₀S	Cyclopentanethiol	c1679078
865	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
866	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
867	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
868	C₄H₁₀O₂	1,3-Butanediol	budiol13
869	C₄H₁₀O₂	1,4-Butanediol	budiol14
870	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
871	C₄H₁₀OS	Diethyl sulfoxide	c70291
872	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
873	C₄H₁₁NO	Diethylhydroxylamine	c3710847
874	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
875	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
876	C₅H₁₂O	1-Pentanol	pentanol1
877	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
878	C₅H₁₂O	2-Pentanol	peol2
879	C₅H₁₂O	3-Pentanol	pentan3ol
880	C₅H₁₂O	Butane, 1-methoxy-	meobu
881	C₅H₁₂O	Propane, 1-ethoxy-	proet
882	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
883	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
884	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
885	C₅H₁₂S	1-Pentanethiol	c110667
886	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
887	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
888	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
889	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
890	C₅H₁₂S	Ethyl propyl sulfide	c4110503
891	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
892	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
893	C₄F₂	difluorobutadiyne	c4f2
894	ClCOClCO	Oxalyl chloride	oxcl
895	CF₃CN	Acetonitrile, trifluoro-	cf3cn
896	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
897	B₂F₄	Diboron tetrafluoride	b2f4
898	B₂Cl₄	Diboron tetrachloride	b2cl4
899	C₂F₄	Tetrafluoroethylene	c2f4
900	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
901	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
902	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
903	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
904	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
905	C₂FCl₃	fluorotrichloroethene	c2fcl3
906	C₂Cl₄	Tetrachloroethylene	c2cl4
907	C₂Br₄	tetrabromoethene	c2br4
908	SiF₅^-	silicon pentafluoride anion	sif5-
909	SOF₄	Sulfur tetrafluoride oxide	sof4
910	AsF₅	Arsenic pentafluoride	asf5
911	PCl₅	Phosphorus pentachloride	pcl5
912	SF₅⁺	pentafluoro sulfur cation	sf5+
913	SbCl₅	Antimony pentachloride	sbcl5
914	BrF₅	bromine pentafluoride	brf5
915	IF₅	pentafluoroiodine	if5
916	CF₃CHO	trifluoroacetaldehyde	cf3cho
917	CCl₃CHO	trichloroacetaldehyde	ccl3cho
918	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
919	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
920	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
921	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
922	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
923	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
924	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
925	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
926	CF₃COOH	trifluoroacetic acid	cf3cooh
927	C₄H₃ClO	Furan, 2-chloro	fur2cl
928	C₄H₃ClO	Furan,3-chloro	fur3cl
929	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
930	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
931	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
932	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
933	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
934	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
935	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
936	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
937	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
938	C₄H₈O₂	Butanoic acid	bua
939	C₆H₅CH₂	benzyl radical	benzyl
940	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
941	C₆H₅CH₃	toluene	toluene
942	C₇H₈	cycloheptatriene	cht
943	C₇H₈	Norbornadiene	norbor
944	C₇H₈	Quadricyclane	qucy
945	C₇H₁₂	Norbornane	nor
946	C₇H₁₄	cycloheptane	c7h14
947	C₇H₁₆	2-methylhexane	2mhex
948	C₇H₁₆	3-methylhexane	hex3m
949	C₇H₁₆	heptane	heptane
950	CH(CN)₃	tricyanomethane	mecn3
951	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
952	C₆H₇N	2-Methylpyridine	mp
953	C₆H₅NH₂	aniline	aniline
954	C₆H₁₃N	2-Methylpiperidine	pip2m
955	C₆H₁₃N	cyclohexanamine	cham
956	C₆H₁₅N	triethylamine	tea
957	N₂O₅	Dinitrogen pentoxide	n2o5
958	C₄H₂O₃	Maleic Anhydride	malan
959	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
960	C₆H₅O	phenoxy radical	phenoxy
961	C₅H₅NO	2(1H)-Pyridinone	c72762006
962	C₅H₅NO	2(3H)-Pyridinone	c9000048
963	C₅H₅NO	2(5H)-Pyridinone	c9000037
964	C₅H₅NO	2-Pyridinol	c109104
965	C₅H₅NO	3(2H)-Pyridinone	c9000004
966	C₅H₅NO	3(4H)-Pyridinone	c9000026
967	C₅H₅NO	3(6H)-Pyridinone	c9000015
968	C₅H₅NO	3-Pyridinol	c109002
969	C₅H₅NO	4(1H)-Pryidinone	c9000060
970	C₅H₅NO	4(3H)-Pryidinone	c9000059
971	C₅H₅NO	4-Pyridinol	c626642
972	C₆H₅OH	phenol	phenol
973	C₆H₆O	2,4-Cyclohexadienone	c24599573
974	C₆H₆O	2,5-Cyclohexadienone	c5664335
975	C₆H₅SH	Benzenethiol	phsh
976	HO₂CCHNH₂CH₂OH	Serine	serine
977	C₅H₈O₂	Acetylacetone	acac
978	C₄H₈O₂S	Sulfolane	sulfolane
979	C₇H₁₀	Norbornene	norbornene
980	CH(C₂H₃)₃	trivinyl methane	tvm
981	C₆H₁₀O	cyclohexanone	chexo
982	C₆H₁₂O	hexanal	c6h12o
983	C₃H₇OC₃H₇	di-n-propyl ether	propr
984	F₂CCCF₂	tetrafluoroallene	pfa
985	CF₃COO^-	trifluoro acetate anion	cf3coo-
986	CF₃COF	trifluoroacetyl fluoride	cf3cof
987	CF₃COCl	trifluoroacetyl chloride	cf3cocl
988	PF₆	Hexafluorophosphate neutral	pf6
989	PF₆^-	Hexafluorophosphate ion	pf6-
990	SeF₆	Selenium hexafluoride	sef6
991	SF₅Cl	sulfur chloropentafluoride	sf5cl
992	CF₃CHF₂	pentafluoroethane	cf3chf2
993	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
994	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
995	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
996	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
997	C₆H₅F	Fluorobenzene	bzf
998	C₆H₅Cl	chlorobenzene	bzcl
999	C₆H₅Br	bromobenzene	bzbr
1000	C₈H₆	Calicene	calicene
1001	C₆H₅CCH	phenylacetylene	phac
1002	C₈H₆	benzocyclobutadiene	bcbd
1003	C₈H₆	Pentalene	pentalene
1004	C₆H₅CHCH₂	Styrene	styrene
1005	C₈H₈	cyclooctatetraene	cot
1006	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1007	CH₃C₆H₄CH₃	meta-xylene	mxylene
1008	CH₃C₆H₄CH₃	paraxylene	pxylene
1009	C₈H₁₆	cyclooctane	cyclooct
1010	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1011	C₈H₁₈	Octane	c8h18
1012	C₆H₅CN	phenyl cyanide	phcn
1013	C₄O₄^--	squarate dianion	c4o4--
1014	S₄N₄	Tetrasulfur tetranitride	s4n4
1015	S₈	Octasulfur	s8
1016	C₆H₄O₂	parabenzoquinone	pbq
1017	C₄H₄N₂O₂	Uracil	uracil
1018	C₆H₅OCH₃	Anisole	anisole
1019	C₅H₉NO₂	Proline	proline
1020	C₄F₄	tetrafluorcyclobutadiene	c4f4
1021	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1022	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1023	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1024	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1025	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1026	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1027	C₂F₆	hexafluoroethane	c2f6
1028	C₂Cl₆	hexachloroethane	c2cl6
1029	IF₇	Iodine heptafluoride	if7
1030	C₆H₄F₂	metadifluorobenzene	mdfb
1031	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1032	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1033	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1034	C₆H₅NO	nitrosobenzene	bzno
1035	C₉H₈	Indene	indene
1036	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1037	C₉H₁₂	n-propyl benzene	prbz
1038	C₉H₂₀	Nonane	nonane
1039	C(CN)₄	tetracyanomethane	c5n4
1040	C₅H₄N₄	purine	purine
1041	C₈H₇N	Indole	indole
1042	C₃H₃N₃O₃	cyanuric acid	cyanuric
1043	C₆H₅NO₂	Nitrobenzene	c6h5no2
1044	C₆H₅COOH	benzoic acid	benzo
1045	CH₃COC₆H₅	acetophenone	acph
1046	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1047	C₃F₆	hexafluoropropene	c3f6
1048	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1049	C₈H₁₈O	1-Octanol	octanol
1050	C₁₀H₈	Azulene	azu
1051	C₁₀H₈	naphthalene	naph
1052	C₁₀H₁₀	bullvalene	bullv
1053	C₁₀H₁₆	adamantane	adamantane
1054	C₆N₄	Tetracyanoethylene	tcne
1055	C₆N₄^-	tetracyanoethylene anion	tcne-
1056	C₁₀H₂₂	Decane	decane
1057	C₄F₆	perfluorobutadiene	c4f6
1058	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1059	C₃F₈	perfluoropropane	c3f8
1060	Fe(CO)₅	Iron pentacarbonyl	ipc
1061	Fe(C₅H₅)₂	ferrocene	fecp2
1062	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1063	C₁₂H₈	Acenaphthylene	acenaph
1064	C₁₂H₈	biphenylene	biph
1065	C₁₂H₁₀	biphenyl	biphenyl
1066	C₁₂H₁₀	Heptalene	heptalene
1067	C₆H₁₂O₆	Inositol	inositol
1068	C₆F₆	hexafluorobenzene	c6f6
1069	S₂F₁₀	disulphur decafluoride	s2f10
1070	C₁₄H₁₀	Anthracene	anth
1071	C₁₄H₁₀	Phenanthrene	phenanthrene
1072	C₁₄H₁₄	Bibenzyl	bibenzyl
1073	C₁₂H₁₀N₂	azobenzene	azobenzene
1074	C₆H₅COC₆H₅	benzophenone	benzophenone
1075	C₁₆H₁₀	Pyrene	pyrene
1076	C₁₈H₁₂	Tetracene	tetracene
1077	C₁₉H₁₆	Triphenylmethane	tpm
1078	C₂₄H₁₂	Coronene	coronene
1079	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