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

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

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride 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 cation	²S	K_h
29	Mg	Magnesium atom	¹S	K_h
30	Mg^-	Magnesium atom anion	²P	K_h
31	Mg⁺	Magnesium atom cation	²S	K_h
32	Ca	Calcium atom	¹S	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	CaH	Calcium monohydride	²Σ	C_∞v
40	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	ZnH⁺	Zinc, protonated
43	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
44	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
45	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
46	BeH₂⁺	Beryllium dihydride cation
47	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
48	B	Boron atom	²P	K_h
49	B	Boron atom	⁴P	K_h
50	B⁺	Boron atom cation	¹S	K_h
51	Al	Aluminum atom	²P	K_h
52	Al^-	Aluminum atom anion	³P	K_h
53	Al⁺	Aluminum atom cation	¹S	K_h
54	Sc	Scandium atom	²D	K_h
55	Sc⁺	Scandium cation	³D	K_h
56	Ga	Gallium atom	²P
57	Ga^-	Gallium atom anion	³P	O_h
58	Ga⁺	Gallium atom cation	¹S
59	BH	Boron monohydride	¹Σ	C_∞v
60	BH	Boron monohydride	³Π	C_∞v
61	BH^-	boron monohydride anion	²Π	C_∞v
62	BH^-	boron monohydride anion	⁴Σ	C_∞v
63	BH⁺	boron monohydride cation	²Σ	C_∞v
64	AlH	aluminum monohydride	¹Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	ScH	Scandium monohydride	¹Σ	C_∞v
68	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
69	GaH	Gallium monohydride	¹Σ	C_∞v
70	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
71	BH₂	boron dihydride	²A₁	C_2v
72	BH₂^-	boron dihydride anion	³B₁	C_2v
73	BH₂^-	boron dihydride anion	¹A₁	C_2v
74	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
75	AlH₂	aluminum dihydride	²A₁	C_2v
76	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
77	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
78	BH₃	boron trihydride	¹A₁^'	D_3h
79	BH₃^-	boron trihydride anion	²A₂^"	D_3h
80	BH₃⁺	boron trihydride cation	²E^'	D_3h
81	BH₃⁺	boron trihydride cation	²B₂	C_2v
82	BH₃⁺	boron trihydride cation		C_2v
83	AlH₃	aluminum trihydride	¹A₁^'	D_3h
84	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
85	AlH₃^-	aluminum trihydride anion		C_3v
86	AlH₃⁺	aluminum trihydride cation	²E	D_3h
87	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
88	ScH₃	Scandium trihydride	¹A₁^'	D_3h
89	ScH₃	Scandium trihydride	¹A₁	C_3v
90	GaH₃	Gallium trihydride	¹A₁^'	D_3h
91	BH₄	borohydride	²B₂	C_2v
92	BH₄^-	borohydride anion	¹A₁	T_d
93	C	Carbon atom	³P₀	K_h
94	C	Carbon atom	³P₁	K_h
95	C^-	Carbon atom anion	²D	K_h
96	C⁺	Carbon atom cation	²P	K_h
97	Si	Silicon atom	³P	K_h
98	Si	Silicon atom	¹S	K_h
99	Si^-	Silicon atom anion	⁴S	K_h
100	Si⁺	Silicon atom cation	²P	K_h
101	Ge	Germanium atom	³P	K_h
102	Ge^-	Germanium anion	⁴S	K_h
103	Ge⁺	Germanium cation	²P	K_h
104	CH	Methylidyne	²Π_1/2	C_∞v
105	CH	Methylidyne	⁴Σ^-	C_∞v
106	CH^-	methylidyne anion	³Σ	C_∞v
107	CH⁺	Methylidyne cation	¹Σ	C_∞v
108	SiH	Silylidyne	²Π	C_∞v
109	SiH^-	silicon monohydride anion	³Σ	C_∞v
110	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
111	GeH	germylidene	²Π	C_∞v
112	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
113	CH₂	Methylene	³B₁	C_2v
114	CH₂	Methylene	³Σ_G	D_∞h
115	CH₂	Methylene	¹A₁	C_2v
116	CH₂^-	methylene anion	²B₁	C_2v
117	CH₂⁺	methylene cation	²A₁	C_2v
118	CH₂⁺	methylene cation	²Π	D_∞h
119	SiH₂	silicon dihydride	¹A₁	C_2v
120	SiH₂	silicon dihydride	³B₁	C_2v
121	SiH₂^-	silicon dihydride anion	²B₁	C_2v
122	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
123	GeH₂	germylene	¹A₁	C_2v
124	GeH₂^-	germylene anion	²B₁	C_2v
125	CH₃	Methyl radical	²A₁	D_3h
126	CH₃^-	methyl anion	¹A₁	C_3v
127	CH₃⁺	methyl cation	¹A₁^'	D_3h
128	SiH₃	Silyl radical	²A₁	C_3v
129	SiH₃^-	Silyl anion	¹A₁	C_3v
130	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
131	GeH₃	Germyl radical	²A₁	C_3v
132	GeH₃⁺	germyl cation	¹A₁^'	D_3h
133	CD₄	methane-d4	¹A₁	T_d
134	CH₂D₂	methane-d2	¹A₁	C_2v
135	CH₃D	methane-d	¹A₁	C_3v
136	CH₄	Methane	¹A₁	T_d
137	CH₄^-	Methane anion	²A₁	T_d
138	CH₄⁺	Methane cation	²B₁	C_2v
139	CH₄⁺	Methane cation	²T₂	T_d
140	CH₄⁺	Methane cation	²B₂	D_2d
141	CHD₃	methane-d3	¹A₁	C_3v
142	SiH₂D₂	silane-d2
143	SiH₄	Silane	¹A₁	T_d
144	GeH₄	Germane	¹A₁	T_d
145	SiH₅⁺	Silane, protonated
146	N	Nitrogen atom	⁴S	K_h
147	N^-	Nitrogen atom anion	³S	K_h
148	N⁺	Nitrogen atom cation	³P	K_h
149	P	Phosphorus atom	⁴S	K_h
150	P^-	Phosphorus atom anion	³P	K_h
151	P⁺	Phosphorus atom cation	³P	K_h
152	V	Vanadium atom	⁴F	K_h
153	V⁺	Vanadium atom cation	⁵D	K_h
154	As	Arsenic atomic	⁴S	K_h
155	As^-	Arsenic anion	³P	K_h
156	As⁺	Arsenic cation	³P	K_h
157	NH	Imidogen	³Σ^-	C_∞v
158	NH	Imidogen	¹Σ⁺	C_∞v
159	NH^-	Imidogen anion	²Π	C_∞v
160	NH⁺	imidogen cation	²Π	C_∞v
161	PH	phosphorus monohydride	³Σ^-	C_∞v
162	PH	phosphorus monohydride	¹Δ	C_∞v
163	PH^-	phosphorus monohydride anion	²Π	C_∞v
164	PH⁺	phosphorus monohydride cation	²Π	C_∞v
165	AsH	Arsenic monohydride	³Σ	C_∞v
166	AsH	Arsenic monohydride	¹Σ	C_∞v
167	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
168	ND₂	Amidogen-d2	²B₁	C_2v
169	NH₂	Amino radical	²B₁	C_2v
170	NH₂^-	amino anion	¹A₁	C_2v
171	NH₂⁺	Amino cation	³B₁	C_2v
172	NH₂⁺	Amino cation	¹A₁	C_2v
173	PH₂	Phosphino radical	²B₁	C_2v
174	PH₂^-	Phosphino anion	¹A₁	C_2v
175	PH₂⁺	Phosphino cation	¹A₁	C_2v
176	AsH₂	Arsenic dihydride	²A₁	C_2v
177	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
178	ND₃	Ammonia-d3	¹A₁	C_3v
179	NH₃	Ammonia	¹A₁	C_3v
180	NH₃^-	Ammonia anion	²A₁	C_3v
181	NH₃⁺	ammonia cation	²A₂^"	D_3h
182	PH₃	Phosphine	¹A₁	C_3v
183	PH₃⁺	Phosphine cation	²A₁	C_3v
184	AsH₃	Arsine	¹A₁	C_3v
185	AsH₃⁺	Arsine cation	²A₁	C_3v
186	AsH₄⁺	Arsonium
187	NH₄	Ammonium radical
188	NH₄⁺	ammonium cation	¹A₁	T_d
189	PH₄	Phosphoranyl radical
190	PH₄⁺	phosphonium cation
191	O	Oxygen atom	³S	K_h
192	O^-	Oxygen atom anion	²P	K_h
193	O⁺	Oxygen atom cation	⁴S	K_h
194	S	Sulfur atom	³P	K_h
195	S	Sulfur atom
196	S^-	Sulfur atom anion	²P	K_h
197	S⁺	Sulfur atom cation	⁴S	K_h
198	Se	Selenium atom	³P	K_h
199	Se^-	Selenium atom anion	²P	K_h
200	Se⁺	Selenium atom cation	⁴S	K_h
201	DO	Hydroxyl-d	²Π	C_∞v
202	OH	Hydroxyl radical	²Π	C_∞v
203	OH^-	hydroxide anion	¹Σ	C_∞v
204	OH⁺	hydoxyl cation	³Σ	C_∞v
205	OH⁺	hydoxyl cation	¹Σ	C_∞v
206	DS	Mercapto-d	²Π	C_∞v
207	HS	Mercapto radical	²Π	C_∞v
208	HS^-	mercapto anion	¹Σ	C_∞v
209	HS⁺	sulfur monohydride cation	³Σ	C_∞v
210	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
211	HSe	Selenium monohydride	²Π	C_∞v
212	HSe^-	selenium monohydride anion	¹Σ	C_∞v
213	HSe⁺	selenium monohydride cation	³Σ	C_∞v
214	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
215	D₂O	Deuterium oxide	¹A₁	C_2v
216	H₂O	Water	¹A₁	C_2v
217	H₂O^-	water anion	²A₁	C_2v
218	H₂O^-	water anion	²A^'	C_s
219	H₂O⁺	water cation	²B₁	C_2v
220	HDO	Water-d1	¹A₁	C_2v
221	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
222	H₂S	Hydrogen sulfide	¹A₁	C_2v
223	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
224	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
225	H₂Se	Hydrogen selenide	¹A₁	C_2v
226	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
227	H₃O⁺	hydronium cation	¹A₁	C_3v
228	H₃S⁺	Sulfonium cation	¹A₁	C_3v
229	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
230	F	Fluorine atom	²P	K_h
231	F^-	Fluorine atom anion	¹S	K_h
232	F⁺	Fluorine atom cation	³S	K_h
233	F⁺	Fluorine atom cation	¹D	K_h
234	Cl	Chlorine atom	²P	K_h
235	Cl^-	Chlorine atom anion	¹S	K_h
236	Cl⁺	Chlorine atom cation	³P	K_h
237	Cl⁺	Chlorine atom cation	¹D	K_h
238	Br	Bromine atom	²P	K_h
239	Br^-	Bromine atom anion	¹S	K_h
240	Br⁺	Bromine atom cation	³P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	DCl	Hydrochloric acid-d	¹Σ	C_∞v
246	HCl	Hydrogen chloride	¹Σ	C_∞v
247	HCl^-	hydrogen chloride anion	²Σ	C_∞v
248	HCl⁺	hydrogen chloride cation	²Π	C_∞v
249	HBr	hydrogen bromide	¹Σ	C_∞v
250	HBr^-	hydrogen bromide anion	²Σ	C_∞v
251	HBr⁺	hydrogen bromide cation	²Π	C_∞v
252	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
253	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
254	Ne	Neon atom	¹S	K_h
255	Ne	Neon atom
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	HeLi⁺	Helium Lithium cation
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
271	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
272	NaLi	lithium sodium	¹Σ	C_∞v
273	NaLi^-	lithium sodium anion	²Σ	C_∞v
274	NaLi⁺	lithium sodium cation	²Σ	C_∞v
275	Na₂	Sodium diatomic	¹Σ_g	D_∞h
276	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
277	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
278	LiBe	Lithium Beryllium	²Σ	C_∞v
279	LiMg	Lithium magnesium	²Σ	C_∞v
280	NaBe	Sodium Beryllium	²Σ	C_∞v
281	NaMg	Sodium Magnesium	²Σ	C_∞v
282	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
283	Be₂	Beryllium diatomic	³Π_g	D_∞h
284	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
285	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
286	BeMg	Beryllium Magnesium	¹Σ	C_∞v
287	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
288	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
289	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
290	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
291	LiB	Lithium boride	³Π	C_∞v
292	LiAl	Lithium Aluminum
293	NaAl	Sodium aluminum	¹Σ	C_∞v
294	BeB	Beryllium monoboride	²Π	C_∞v
295	B₂	Boron diatomic	³Σ_g	D_∞h
296	B₂	Boron diatomic	¹Σ_g	D_∞h
297	B₂	Boron diatomic	⁵Σ_u	D_∞h
298	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
299	B₂⁺	Boron diatomic cation	²Π	D_∞h
300	BAl	Boron Aluminum	³Σ	C_∞v
301	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
302	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
303	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
304	BGa	Boron Gallium	³Σ	C_∞v
305	AlGa	Aluminum Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	¹Σ	C_∞v
307	Ga₂	Gallium diatomic	³P_iu
308	HBBH	Diborane(2)	³Σ_G	D_∞h
309	LiBH₄	Lithium borohydride	¹A₁	C_3v
310	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
311	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
312	B₂H₆	Diborane	¹A_g	D_2h
313	B₂H₆⁺	Diborane cation
314	Al₂H₆	dialane	¹A_G	D_2h
315	Ga₂H₆	digallane	¹A_G	D_2h
316	LiC	Lithium Carbide	⁴Σ	C_∞v
317	BeC	Beryllium Carbide	³Σ^-	C_∞v
318	BeC	Beryllium Carbide
319	CaC	Calcium monocarbide
320	BC	boron monocarbide	⁴Σ^-	C_∞v
321	BC	boron monocarbide	²Π	C_∞v
322	BC^-	boron monocarbide anion	³Π_u	C_∞v
323	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
324	BC⁺	boron monocarbide cation	³Σ	C_∞v
325	BC⁺	boron monocarbide cation	¹Σ	C_∞v
326	AlC	Aluminum carbide	⁴Σ	C_∞v
327	BSi	Boron silicide	⁴Σ	C_∞v
328	BSi	Boron silicide	²Σ	C_∞v
329	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
330	C₂	Carbon diatomic	³Π_u	D_∞h
331	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
332	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	²Π	D_∞h
334	SiC	silicon monocarbide	³Σ	C_∞v
335	SiC	silicon monocarbide	¹Σ	C_∞v
336	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
337	SiC⁺	silicon monocarbide cation	²Π	C_∞v
338	Si₂	Silicon diatomic	³Σ_g	D_∞h
339	Si₂	Silicon diatomic	¹Σ_g	D_∞h
340	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
341	Si₂⁺	silcon diatomic cation	²Π	D_∞h
342	GeC	Germanium monocarbide	¹Σ	C_∞v
343	GeC	Germanium monocarbide
344	SiGe	Silicon Germanium
345	Ge₂	Germanium diatomic	³Σ_g	D_∞h
346	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
347	C₂H	Ethynyl radical	²Σ	C_∞v
348	C₂H^-	Ethynyl anion	¹Σ	C_∞v
349	C₂H⁺	Ethynyl cation	³Π	C_∞v
350	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
351	C₂H₂	Acetylene	¹Σ_g	D_∞h
352	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
353	C₂H₂⁺	acetylene cation
354	CCH₂	vinylidene	¹A₁	C_2v
355	CCH₂	vinylidene	³B₂	C_2v
356	H₂CC^-	vinylidene anion
357	HCCH^-	acetylene anion
358	HCCH^-	acetylene anion
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	CH₃Li	methyl lithium	¹A₁	C_3v
364	CH₂BH	methyleneborane	¹A₁	C_2v
365	C₂H₃	vinyl	²A^'	C_s
366	C₂H₃^-	vinyl anion	¹A^'	C_s
367	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
368	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
369	C₂H₄	Ethylene	¹A_g	D_2h
370	C₂H₄^-	Ethylene anion	²A_g	C_2h
371	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
372	C₂H₄⁺	Ethylene cation	²B₃	D₂
373	CH₃CH	methylmethylene	³A^"	C_s
374	Si₂H₄	Disilene
375	Si₂H₄	Disilene
376	Si₂H₄	Disilene
377	CH₃BH₂	methylborane	¹A^'	C_s
378	C₂H₅	Ethyl radical	²A^'	C_s
379	C₂H₅^-	Ethyl anion	¹A^'	C_s
380	C₂H₆	Ethane	¹A_1g	D_3d
381	C₂H₆	Ethane	¹A₁^'	D_3h
382	C₂H₆⁺	ethane cation	²B_g	C_2h
383	C₂H₆⁺	ethane cation	²A_g	C_i
384	Si₂H₆	disilane	¹E_u	D_3d
385	GeH₃CH₃	methyl germane	¹A₁	C_3v
386	C₂H₇⁺	Ethane, protonated	¹A	C₂
387	LiN	Lithium Nitride	³Σ	C_∞v
388	LiN	Lithium Nitride	¹Σ	C_∞v
389	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
390	LiP	Lithium monophosphide
391	LiP	Lithium monophosphide
392	BeN	Beryllium mononitride	⁴Σ	C_∞v
393	BeN	Beryllium mononitride	²Π	C_∞v
394	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
396	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
397	MgN	Magnesium Nitride
398	MgN	Magnesium Nitride
399	BN^-	boron nitride anion	²Σ	C_∞v
400	AlN^-	aluminum mononitride anion	²Σ	C_∞v
401	AlN⁺	aluminum mononitride cation	²Π	C_∞v
402	BP	Boron monophosphide	³Π	C_∞v
403	BP	Boron monophosphide	¹Σ	C_∞v
404	AlP	Aluminum monophosphide	³Σ	C_∞v
405	AlP	Aluminum monophosphide	³Π	C_∞v
406	AlP	Aluminum monophosphide	¹Σ	C_∞v
407	GaN	Gallium mononitride	³Π	C_∞v
408	GaN	Gallium mononitride	¹Σ	C_∞v
409	GaP	Gallium monophosphide	³Σ	C_∞v
410	GaP	Gallium monophosphide	¹Σ	C_∞v
411	GaAs	Gallium arsenide	³Π
412	GaAs	Gallium arsenide	¹Σ
413	BN	boron nitride	³Π	C_∞v
414	BN	boron nitride	¹Σ	C_∞v
415	BN⁺	boron nitride cation	²Π	C_∞v
416	AlN	Aluminum nitride	³Π_i	C_∞v
417	AlN	Aluminum nitride	¹Σ	C_∞v
418	CN	Cyano radical	²Σ	C_∞v
419	CN^-	cyanide anion	¹Σ	C_∞v
420	CN⁺	Cyano cation	¹Σ	C_∞v
421	CP^-	carbon monophosphide anion	¹Σ	C_∞v
422	CP⁺	carbon monophosphide cation	³Σ	C_∞v
423	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
424	SiN^-	silicon mononitride anion	¹Σ	C_∞v
425	SiN⁺	silicon mononitride cation	³Π	C_∞v
426	SiP	Silicon monophosphide	²Π	C_∞v
427	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
428	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
429	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
430	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
431	N₂	Nitrogen diatomic
432	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
433	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
434	PN	Phosphorus mononitride	¹Σ	C_∞v
435	PN^-	phosphorus nitride anion	²Π	C_∞v
436	PN⁺	phosphorus nitride cation	²Π	C_∞v
437	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
438	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
439	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
440	AsN	Arsenic mononitride	¹Σ	C_∞v
441	AsP	Arsenic monophosphide	¹Σ	C_∞v
442	As₂	Arsenic diatomic	¹Σ_g	D_∞h
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 cation
448	NNH	Dinitrogen monohydride	²A^'	C_s
449	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
450	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
451	LiNH₂	lithium amide
452	HBNH	Boranimine	¹Σ	C_∞v
453	CNH₂	Aminomethylidyne radical	²B₂	C_2v
454	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
455	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
456	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
457	HCNH	methyleneazane	²A^'	CS cis
458	HCNH	methyleneazane	²A^'	CS trans
459	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
460	H₂NN	Isodiazene
461	N₂H₂	(E)-diazene	¹A_g	C_2h
462	N₂H₂	(Z)-Diazene	¹A₁	C_2v
463	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
464	CH₂NH	Methanimine	¹A^'	C_s
465	CH₂NH⁺	Methanimine cation
466	CHNH₂	aminomethylene
467	CHNH₂⁺	Aminocarbene cation
468	CH₂PH	Phosphaethene	¹A^'	C_s
469	BH₂NH₂	Boranamine
470	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
471	N₂H₄	Hydrazine	¹A	C₂
472	N₂H₄⁺	hydrazine cation	²A_G	C_2h
473	CH₃NH₂	methyl amine	¹A^'	C_s
474	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
475	SiH₃NH₂	Silane, amino
476	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
477	BH₃PH₃	borane phosphine
478	BH₃NH₃	borane ammonia	¹A₁	C_3v
479	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
480	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
481	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
482	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
483	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
484	N₂H₇⁺	ammonia ammonium dimer
485	LiO	lithium oxide	²Σ	C_∞v
486	LiO^-	lithium oxide anion	¹Σ	C_∞v
487	LiO^-	lithium oxide anion	³Σ	C_∞v
488	LiO⁺	lithium oxide cation	³Σ	C_∞v
489	LiO⁺	lithium oxide cation	¹Σ	C_∞v
490	LiS	Lithium monosulfide	²Π	C_∞v
491	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
492	NaO	sodium monoxide	²Σ	C_∞v
493	NaO^-	sodium oxide anion	¹Σ	C_∞v
494	NaO⁺	sodium oxide cation	³Σ	C_∞v
495	NaS	Sodium sulfide	²Π	C_∞v
496	LiSe	Lithium monoselenide
497	BeO	beryllium oxide	¹Σ	C_∞v
498	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
499	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
500	MgO	magnesium oxide	¹Σ⁺	C_∞v
501	MgO^-	magnesium oxide anion	²Σ	C_∞v
502	MgO⁺	magnesium oxide cation	²Π	C_∞v
503	CaO	Calcium monoxide	¹Σ	C_∞v
504	MgS^-	magnesium sulfide anion	²Σ	C_∞v
505	MgS⁺	magnesium sulfide cation	²Π	C_∞v
506	CaS	Calcium sulfide	¹Σ	C_∞v
507	ZnO	zinc monoxide	¹Σ	C_∞v
508	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
509	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
510	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
511	BO	boron monoxide	²Σ	C_∞v
512	BO^-	boron monoxide anion	¹Σ	C_∞v
513	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
514	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
515	BS^-	boron monosulfide anion	¹Σ	C_∞v
516	BS⁺	boron monosulfide cation	¹Σ	C_∞v
517	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
518	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
519	ScO	Scandium monoxide	²Σ	C_∞v
520	GaO	Gallium monoxide	²Σ	C_∞v
521	GaS	Gallium monosulfide
522	BO⁺	boron monoxide cation	¹Σ	C_∞v
523	CO	Carbon monoxide	¹Σ	C_∞v
524	CO	Carbon monoxide	³Π	C_∞v
525	CO^-	carbon monoxide anion	²Π	C_∞v
526	CO⁺	carbon monoxide cation	²Σ	C_∞v
527	CS	carbon monosulfide	¹Σ	C_∞v
528	CS^-	carbon monosulfide anion	²Π	C_∞v
529	CS⁺	carbon monosulfide cation	²Σ	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	GeS	Germanium monosulfide	¹Σ	C_∞v
542	SiSe	Silicon Monoselenide
543	SiSe⁺	Silicon Monoselenide cation
544	GeSe	Germanium monoselenide
545	NO	Nitric oxide	²Π	C_∞v
546	NO^-	nitric oxide anion	³Σ	C_∞v
547	NO^-	nitric oxide anion	¹Δ	C_∞v
548	NO⁺	nitric oxide cation	¹Σ	C_∞v
549	NS	Mononitrogen monosulfide	²Π	C_∞v
550	NS^-	nitrogen sulfide anion	³Σ	C_∞v
551	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
552	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
553	PO	Phosphorus monoxide	²Π	C_∞v
554	PO^-	phosphorus monoxide anion	³Σ	C_∞v
555	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
556	PS	phosphorus sulfide	²Σ	C_∞v
557	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
558	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
559	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
560	VO	Vanadium monoxide	⁴Σ^-
561	AsO	Arsenic monoxide	²Π	C_∞v
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	BeOH	beryllium monohydroxide	²A^'	C_s
591	BeOH	beryllium monohydroxide	²Σ	C_∞v
592	HBO	Boron hydride oxide	¹Σ	C_∞v
593	HBS	hydrogen boron sulfide	¹Σ	C_∞v
594	COH	Hydroxymethylidyne
595	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
596	HCO	Formyl radical	²A^'	C_s
597	HCO^-	formyl anion	¹A^'	C_s
598	HCO⁺	Formyl cation	¹Σ	C_∞v
599	HCS	Thioformyl radical	²A^'	C_s
600	HCS^-	Thioformyl anion	¹A^'	C_s
601	HCS⁺	Thioformyl cation	¹Σ	C_∞v
602	HNO	Nitrosyl hydride	¹A^'	C_s
603	HNO^-	Nitrosyl hydride anion	²A^"	C_s
604	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
605	NOH	Hydroxyimidogen	³A^"	C_s
606	NOH⁺	O-protonated nitric oxide	²A^'	C_s
607	HNS	Sulfur imide	¹A^'	C_s
608	HNS^-	Sulfur imide anion	²A	C_s
609	HO₂	Hydroperoxy radical	²A^"	C_s
610	HO₂^-	Hydroperoxy anion	¹A^'	C_s
611	HO₂⁺	Hydroperoxy cation	³A^"	C_s
612	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
613	HSO⁺	Sulfur Monoxide, S-protonated
614	SOH	Sulfur Hydroxide
615	SOH⁺	Sulfur Monoxide, protonated
616	HS₂	Thiosulfeno radical	²A^"	C_s
617	H₂CO	Formaldehyde	¹A₁	C_2v
618	H₂CO^-	formaldehyde anion	²A^'	C_s
619	H₂CO^-	formaldehyde anion
620	H₂CO⁺	formaldehyde cation	²B₂	C_2v
621	HOCH	hydroxycarbene	¹A^'	CS trans
622	HOCH	hydroxycarbene	¹A^'	CS cis
623	H₂CS	Thioformaldehyde	¹A₁	C_2v
624	H₂CS^-	thioformaldehyde anion
625	H₂CS^-	thioformaldehyde anion
626	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
627	H₂CSe	Selenoformaldehyde
628	H₂NO	nitroxide	²B₁	C_2v
629	H₂NO	nitroxide	²A^'	C_s
630	H₂O₂	Hydrogen peroxide	¹A	C₂
631	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
632	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
633	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
634	H₂OO	water oxide
635	HOSH	hydrogen thioperoxide
636	H₂S₂	Disulfane	¹A	C₂
637	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
638	H₂Se₂	hydrogen diselenide
639	CH₂OH	Hydroxymethyl radical	²A	C₁
640	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
641	CH₃O^-	methoxy anion	¹A₁	C_3v
642	CH₃O⁺	Methoxy cation	³A₁	C_3v
643	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
644	NH₂OH	hydroxylamine	¹A^'	C_s
645	NH₂OH⁺	Hydroxylamine cation
646	NH₃O	Ammonia Oxide	¹A₁	C_3v
647	H₂POH	Phosphinous acid	¹A₁^'	CS trans
648	H₂POH	Phosphinous acid	¹A₁^'	CS cis
649	H₃PO	Phosphine oxide	¹A₁	C_3v
650	NH₂SH	Thiohydroxylamine
651	NH₂SH	Thiohydroxylamine
652	NH₃S	sulfidoazane
653	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
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	CH₃OH⁺	Methyl alcohol cation	²A	C₁
659	CH₃SH	Methanethiol	¹A^'	C_s
660	CH₃SH⁺	Methanethiol cation	²A^"	C_s
661	SiH₃OH	silanol
662	NH₂OH₂⁺	protonated hydroxylamine
663	NH₃OH⁺	N-protonated hydroxylamine
664	H₂OH₂O	water dimer	¹A^'	C_s
665	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
666	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
667	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
668	LiF	lithium fluoride	¹Σ	C_∞v
669	LiCl	lithium chloride	¹Σ	C_∞v
670	LiCl^-	lithium chloride anion	²Σ	C_∞v
671	LiCl⁺	lithium chloride cation	²Π	C_∞v
672	NaF	sodium fluoride	¹Σ	C_∞v
673	NaF^-	sodium fluoride anion	²Σ	C_∞v
674	NaF⁺	sodium fluoride cation	²Σ	C_∞v
675	NaCl	Sodium Chloride	¹Σ	C_∞v
676	NaCl^-	sodium chloride anion	²Σ	C_∞v
677	NaCl⁺	sodium chloride cation	²Π	C_∞v
678	LiBr	Lithium Bromide	¹Σ	C_∞v
679	LiBr^-	lithium bromide anion	²Σ	C_∞v
680	LiBr⁺	lithium bromide cation	²Π	C_∞v
681	NaBr	Sodium Bromide	¹Σ	C_∞v
682	NaBr^-	sodium bromide anion	²Σ	C_∞v
683	NaBr⁺	sodium bromide cation	²Π	C_∞v
684	LiF^-	lithium fluoride anion	²Σ	C_∞v
685	LiF⁺	lithium fluoride cation	²Π	C_∞v
686	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
687	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
688	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
689	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
690	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
691	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
692	TiCl	Titanium Monochloride	⁴Σ	C_∞v
693	ZnF	Zinc monofluoride	²Σ	C_∞v
694	CaBr	Calcium monobromide
695	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
696	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
697	BF	Boron monofluoride	¹Σ	C_∞v
698	BF^-	Boron monofluoride anion	²Π	C_∞v
699	BF⁺	Boron monofluoride cation	²Σ	C_∞v
700	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
701	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
702	AlF⁺	Aluminum monofluoride cation	²Σ	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	AlCl^-	aluminum monochloride anion	²Π	C_∞v
707	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
708	ScF	Scandium monofluoride	¹Σ	C_∞v
709	BBr	Boron monobromide	¹Σ	C_∞v
710	GaF	Gallium monofluoride	¹Σ	C_∞v
711	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
712	AlBr	Aluminum monobromide
713	GaCl	Gallium monochloride	¹Σ_G	C_∞v
714	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
715	GaBr	Gallium monobromide
716	CF	Fluoromethylidyne	²Π	C_∞v
717	CF^-	carbon monofluoride anion	³Σ	C_∞v
718	CF^-	carbon monofluoride anion	¹Σ	C_∞v
719	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
720	CCl^-	carbon monochloride anion	³Σ	C_∞v
721	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
722	SiF	silicon monofluoride	²Π	C_∞v
723	SiF^-	silicon monofluoride anion	³Σ	C_∞v
724	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
725	SiCl	Clorosilylidyne	²Π	C_∞v
726	SiCl^-	silicon monochloride anion	³Σ	C_∞v
727	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
728	CBr	Carbon monobromide	²Π	C_∞v
729	GeF	Germanium monofluoride	²Π	C_∞v
730	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
731	GeCl	Germanium monochloride	²Π	C_∞v
732	GeCl⁺	Germanium monochloride cation
733	SiBr	Silicon monobromide	²Π	C_∞v
734	SiBr⁺	Silicon monobromide cation
735	NF	nitrogen fluoride	¹Σ	C_∞v
736	NF^-	nitrogen monofluorine anion	²Π	C_∞v
737	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
738	NCl	nitrogen monochloride	³Σ	C_∞v
739	NCl	nitrogen monochloride	¹Σ	C_∞v
740	NCl^-	nitrogen monochloride anion	²Π	C_∞v
741	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
742	PF	phosphorus monofluoride	¹Δ	C_∞v
743	PF^-	phosphorus monofluoride anion	²Π	C_∞v
744	PF⁺	phosphorus monofluoride cation	²Π	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 anion	¹Σ	C_∞v
758	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
759	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
760	SF	Monosulfur monofluoride	²Π	C_∞v
761	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
762	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
763	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
764	SCl	sulfur monochloride	²Π	C_∞v
765	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
766	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
767	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
768	BrO	Bromine monoxide	²Π	C_∞v
769	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
770	BrO⁺	Bromine monoxide cation
771	SeF	Selenium monofluoride	²Π	C_∞v
772	SBr	Sulfur monobromide radical
773	SBr⁺	Sulfur monobromide cation
774	SeCl	Selenium monochloride	²Π	C_∞v
775	SeBr	Selenium monobromide
776	BrCl	Bromine monochloride	¹Σ	C_∞v
777	F₂	Fluorine diatomic	¹Σ_g	D_∞h
778	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
779	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
780	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
781	ClF⁺	clorine monofluoride cation	²Π	C_∞v
782	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
783	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
784	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
785	BrF	Bromine monofluoride	¹Σ	C_∞v
786	BrF^-	bromine fluoride anion	²Σ	C_∞v
787	BrF⁺	bromine fluoride cation	²Π	C_∞v
788	BrCl^-	bromine chloride anion	²Σ	C_∞v
789	BrCl⁺	bromine chloride cation	²Π	C_∞v
790	Br₂	Bromine diatomic	¹Σ_g	D_∞h
791	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
792	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
793	HCF	Fluoromethylene	¹A^'	C_s
794	HCF	Fluoromethylene	³A^"	C_s
795	HCCl	Chloromethylene	¹A^'	C_s
796	HCCl	Chloromethylene	³A^"	C_s
797	HSiF	fluorosilylene
798	HSiCl	Chlorosilylene
799	HSiBr	monobromosilylene
800	CHBr	bromomethylene	¹A^'	C_s
801	CHBr	bromomethylene	³A^"	C_s
802	HOF	Hypofluorous acid	¹A^'	C_s
803	HOCl	hypochlorous acid	¹A^'	C_s
804	HOCl⁺	hypochlorous acid cation
805	HOBr	Hypobromous acid	¹A^'	C_s
806	HOBr⁺	Hypobromous acid cation	²A^"	C_s
807	F₂H⁺	Fluorine, protonated	¹A^'	C_s
808	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
809	ClFH⁺	Chlorine fluoride, F-protonated
810	FClH⁺	Chlorine fluoride, Cl-protonated
811	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
812	CH₂Br	bromomethyl radical	²A^'	C_s
813	CH₂Br	bromomethyl radical
814	CH₂F	fluoromethyl radical	²A	C_s
815	CH₂F⁺	fluoromethyl cation
816	CH₂Cl⁺	chloromethyl cation
817	CH₂Cl	chloromethyl radical	²A^'	C_s
818	CH₂Cl	chloromethyl radical	²B₁	C_2v
819	NH₂F	monofluoroamine	¹A^'	C_s
820	NH₂Cl	chloramine	¹A^'	C_s
821	CH₃F⁺	methyl fluoride cation
822	CD₃F	methylfluoride-d3	¹A₁	C_3v
823	CH₃F	Methyl fluoride	¹A₁	C_3v
824	CD₃Cl	methyl chloride d3	¹A₁	C_3v
825	CH₃Cl	Methyl chloride	¹A₁	C_3v
826	CH₃Cl⁺	Methyl chloride cation
827	SiH₃F	monofluorosilane	¹A₁	C_3v
828	SiH₃Cl	chlorosilane	¹A₁	C₁
829	CH₃Br	methyl bromide	¹A₁	C_3v
830	GeH₃F	monofluorogermane
831	GeH₃Cl	monochlorogermane
832	SiH₃Br	bromosilane	¹A₁	C_3v
833	NH₃Cl⁺	protonated monochloroammonia
834	CH₃ClH⁺	methyl chloride, protonated
835	NH₄Cl	Ammonium chloride
836	LiNe⁺	Lithium Neon cation
837	Ne₂	Neon diatomic	¹Σ_g	D_∞h
838	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
839	Ar₂	Argon diatomic	¹S_g	D_∞h
840	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
841	Li₃	Lithium trimer	²B₂	C_2v
842	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
843	C₃	carbon trimer	¹Σ_g	D_∞h
844	C₃	carbon trimer	¹A₁	C_2v
845	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
846	SiC₂	Silicon dicarbide
847	C₃H₃	cyclopropenyl radical	²A^'	C_s
848	C₃H₃^-	Propargyl anion	¹A^'	C_s
849	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
850	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
851	C₃H₄	cyclopropene	¹A₁	C_2v
852	CH₂CCH₂	allene	¹A₁	D_2d
853	CH₃CCH	propyne	¹A^'	C_3v
854	C₃H₅	Allyl radical	²A₂	C_2v
855	C₃H₅	Allyl radical	²A^"	C_s
856	C₃H₅⁺	Allyl cation	¹A₁	C_2v
857	CH₃CHCH	1-propenyl radical	²A^'	C_s
858	C₃H₆	Cyclopropane	¹A₁^'	D_3h
859	CH₂CHCH₃	Propene	¹A^'	C_s
860	C₃H₇	n-Propyl radical	²A^"	C₁
861	C₃H₇⁺	cyclopropane, protonated
862	CH₃CHCH₃	Isopropyl radical	²A	C₂
863	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
864	C₃H₈	Propane	¹A₁	C_2v
865	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
866	Si₃H₈	trisilane
867	LiCN	lithium cyanide	¹Σ	C*V LiCN
868	LiCN	lithium cyanide	¹A^'	C_s
869	LiCN	lithium cyanide	¹Σ	C*V LiNC
870	NaCN	Sodium Cyanide	¹Σ	C_∞v
871	NaCN	Sodium Cyanide	¹A	C_s
872	NaCN	Sodium Cyanide	¹Σ	C_∞v
873	ZnCN	Zinc monocyanide	²Σ	C_∞v
874	ZnNC	Zinc isocyanide	²Σ	C_∞v
875	AlCN	Aluminum monocyanide
876	AlNC	Aluminum isocyanide
877	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
878	CNN	Diazocarbene
879	NCN	Cyanoimidogen	³Σ_g	D_∞h
880	NCN	Cyanoimidogen	¹Σ_g	D_∞h
881	N₃	azide radical	²Π_g	D_∞h
882	N₃⁺	azide cation	³Σ_g	D_∞h
883	N₃⁺	azide cation	³Σ	C_∞v
884	HCCN	cyanomethylene	³A^"	C_s
885	HCCN	cyanomethylene	³Σ	C_∞v
886	HCCN	cyanomethylene
887	HN₃	hydrogen azide	¹A^'	C_s
888	HN₃⁺	Hydrazoic acid cation
889	HNCNH	diiminomethane	¹A	C₂
890	CH₂NN	diazomethane	¹A₁	C_2v
891	NH₂CN	cyanamide	¹A^'	C_s
892	NH₂CN	cyanamide	¹A₁	C_2v
893	HNNNH⁺	1,2-Triazadienium
894	NH₂NN⁺	hydrazoic acid, protonated
895	CH₃CN	Acetonitrile	¹A₁	C_3v
896	CH₃CN^-	acetonitrile anion	²E	C_3v
897	CH₃CN^-	acetonitrile anion	²A^'	C_s
898	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
899	CH₃NC	methyl isocyanide	¹A₁	C_3v
900	CHNCH₂	2H-Azirine
901	CHNHCH	1H-Azirine
902	H₂CCNH	Ethenimine
903	H₂CNCH	methyleneaminomethylene
904	HCCNH₂	Ethynamine
905	HCNCH₂⁺	2H-Azirine cation
906	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
907	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
908	NH₂CNH⁺	cyanamide, cn protonated
909	NH₃CN⁺	cyanamide, amine protonated
910	CH₂CHNH	vinylazine	²A^"	CS cis
911	CH₂CHNH	vinylazine	²A^"	CS trans
912	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
913	NHCHNH₂	aminomethanimine	¹A	C₁
914	CH₃CHNH	ethanimine	¹A^'	CS NH down
915	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
916	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
917	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
918	CH₃CH₂NH₂	Ethylamine
919	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
920	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
921	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
922	Li₂O	dilithium oxide	¹Σ_g	D_∞h
923	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
924	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
925	Li₂S	dilithium sulfide	¹A₁	C_2v
926	Na₂O	disodium monoxide	¹Σ_g	Linear
927	Na₂O	disodium monoxide	¹A₁	C_2v
928	Na₂S	Sodium sulfide
929	Na₂S	Sodium sulfide
930	LiO₂	Lithium dioxide
931	NaO₂	Sodium superoxide
932	CCO	Dicarbon monoxide	³Σ	C_∞v
933	CCO	Dicarbon monoxide	¹Π	C_∞v
934	NCO	isocyanato radical	²Π	C_∞v
935	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
936	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
937	N₂O	Nitrous oxide	¹Σ	C_∞v
938	N₂O^-	Nitrous oxide anion	²A^'	C_s
939	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
940	NNS	Nitrogen sulfide	¹Σ	C_∞v
941	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
942	CO₂	Carbon dioxide	¹Σ_g	D_∞h
943	CO₂^-	Carbon dioxide anion	²A₁	C_2v
944	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
945	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
946	OCS	Carbonyl sulfide	¹Σ	C_∞v
947	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
948	CS₂	Carbon disulfide	¹Σ_g	D_∞h
949	CS₂^-	Carbon disulfide anion	²A₁	C_2v
950	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
951	TiO₂	Titanium dioxide	¹A₁	C_2v
952	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
953	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
954	OCSe	Carbonyl selenide	¹Σ	C_∞v
955	SCSe	Carbon sulfide selenide
956	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
957	CSe₂	Carbon diselenide	¹A₁	D_∞h
958	NO₂	Nitrogen dioxide	²A₁	C_2v
959	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
960	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
961	NSO	sulfinyl amidogen
962	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
963	SNO	Nitrogen oxide sulfide
964	AsO₂	Aresenic dioxide	²A₁	C_2v
965	O₃	Ozone	¹A₁	C_s
966	O₃^-	Ozone anion	²B₁	C_2v
967	O₃⁺	Ozone cation	²A₁	C_2v
968	SO₂	Sulfur dioxide	¹A₁	C_2v
969	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
970	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
971	SSO	Disulfur monoxide	¹A^'	C_s
972	S₃	Sulfur trimer	¹A₁	C_2v
973	S₃	Sulfur trimer
974	S₃^-	Sulfur trimer anion	²B₁	C_2v
975	S₃⁺	Sulfur trimer cation	²B₂	C_2v
976	SeO₂	Selenium dioxide	¹A₁	C_2v
977	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
978	HCCO	ketenyl radical	²Π	C_∞v
979	HCCO	ketenyl radical	²A^"	C_s
980	HCNO	fulminic acid	¹Σ	C_∞v
981	HCNO	fulminic acid	¹A^'	C_s
982	HNCO	Isocyanic acid	¹A^'	C_s
983	HOCN	cyanic acid	¹A^'	C_s
984	HNCS	Isothiocyanic acid
985	HNCS	Isothiocyanic acid
986	HSCN	thiocyanic acid	¹A^'	C_s
987	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
988	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
989	HCOO	formate neutral radical	²A^'	C_s
990	HOCO	Hydrocarboxyl radical	¹A^'	cis
991	HOCO	Hydrocarboxyl radical	¹A^'	trans
992	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
993	HNO₂	Nitrous acid	¹A^'	C_s
994	HNO₂⁺	nitrous acid cation	²A^'	C_s
995	O₃H⁺	protonated ozone	¹A^'	C_s
996	O₃H⁺	protonated ozone
997	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
998	C₂H₂O	Oxirene	¹A₁	C_2v
999	CH₂CO	Ketene	¹A₁	C_2v
1000	HCCOH	ethynol	¹A^'	C_s
1001	CH₂CS	Thioketene
1002	Be(OH)₂	Beryllium hydroxide
1003	Be(OH)₂	Beryllium hydroxide
1004	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1005	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1006	NH₂NO	Nitrosamide	¹A	C₁
1007	CH₂O₂	Dioxirane	¹A₁	C_2v
1008	H₂COO	Dioxymethyl radical	²A^'	C_s
1009	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1010	HCOOH	Formic acid	¹A^'	C_s
1011	HCOOH	Formic acid
1012	H₂O₃	Hydrogen trioxide	¹A	C₂
1013	HSSSH	trisulfane	¹A	C₂
1014	HSSSH	trisulfane	¹A^'	C_s
1015	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1016	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1017	BH₃CO	Borane carbonyl	¹A₁	C_3v
1018	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1019	CH₂COH⁺	ketene, protonated
1020	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1021	CH₂NOH	formaldoxime	¹A^'	C_s
1022	CH₃NO	nitrosomethane	¹A^'	C_s
1023	CHONH₂	formamide	¹A^'	Planar
1024	CHONH₂	formamide	¹A	Non-Planar
1025	CNOH₃	1,2-oxaziridine	¹A	C₁
1026	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1027	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1028	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1029	CHSNH₂	thioformamide
1030	NHCHSH	Methanimidothioic acid
1031	CH₂OOH	CH2OOH radical	²A	C₁
1032	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1033	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1034	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1035	C₂H₄O⁺	ethylene oxide cation
1036	CH₂CHOH	ethenol	¹A^'	C_s
1037	CH₃CHO	Acetaldehyde	¹A^'	C_s
1038	CH₃CHO⁺	acetaldehyde cation
1039	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1040	C₂H₄S	Thiirane	¹A₁	C_2v
1041	CH₂CHSH	Ethenethiol
1042	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1043	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1044	NH₂CHOH⁺	Formamide, O-protonated
1045	CH₂(OH)₂	methanediol	¹A	C₂
1046	CH₃SSH	Hydrogen methyl disulfide
1047	HSCH₂SH	Methanedithiol
1048	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1049	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1050	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1051	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1052	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1053	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1054	CH₃OCH₂	methoxymethyl radical	²A	C₁
1055	NH₂CH₂OH	aminomethanol
1056	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1057	CH₃CH₂SH	ethanethiol	¹A	C₁
1058	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1059	CH₃SCH₃⁺	dimethyl sulfide cation
1060	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1061	CuF₂	Copper difluoride	²Π_g	D_∞h
1062	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1063	FCN	Cyanogen fluoride	¹Σ	C_∞v
1064	BrCN	Cyanogen bromide	¹Σ	C_∞v
1065	FBO	Boron monofluoride monoxide
1066	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1067	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1068	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1069	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1070	BeBr₂	Beryllium bromide
1071	CaBr₂	Calcium dibromide
1072	FCO	Carbonyl fluoride	²A^'	C_s
1073	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1074	ClCO	carbonyl monochloride	²A^'	C_s
1075	BF₂	Boron difluoride radical	²A₁	C_2v
1076	FNO	Nitrosyl fluoride	¹A^'	C_s
1077	ClNO	Nitrosyl chloride	¹A^'	C_s
1078	FNS	Thionitrosyl fluoride	¹A^'	C_s
1079	FSN	Thiazyl fluoride	¹A^'	C_s
1080	OPCl	Phosphorus oxychloride
1081	BrNO	Nitrosyl bromide	¹A^'	C_s
1082	CF₂	Difluoromethylene	¹A₁	D_∞h
1083	CF₂	Difluoromethylene	³B₁	C_2v
1084	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1085	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1086	CFCl	chlorofluoromethylene	¹A^'	C_s
1087	SiF₂	Silicon difluoride	¹A₁	C_2v
1088	SiF₂	Silicon difluoride	³B₁	C_2v
1089	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1090	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1091	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1092	GeF₂	Germanium difluoride	¹A₁	C_2v
1093	GeCl₂	Germanium dichloride	¹A₁	C_2v
1094	CBr₂	dibromomethylene	¹A₁	C_2v
1095	CBr₂	dibromomethylene	³B₁	C_2v
1096	FOO⁺	Fluorine dioxide cation
1097	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1098	OClO	Chlorine dioxide	²B₁	D_∞h
1099	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1100	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1101	ClSO	Sulfur chloride oxide	²A^"	C_s
1102	BrOO	Bromine dioxide
1103	OBrO	Bromine dioxide radical	²B₁	C_2v
1104	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1105	PF₂	Phosphorus difluoride
1106	PF₂⁺	Phosphorus difluoride cation
1107	FClO	chlorosyl fluoride	¹A^'	C_s
1108	ClOF	Chlorine hypofluorite	¹A^'	C_s
1109	SF₂	sulfur difluoride	¹A₁	C_2v
1110	SF₂^-	sulfur difluoride anion	²A^'	C_s
1111	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1112	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1113	SCl₂	Sulfur dichloride	¹A₁	C_2v
1114	SeF₂	Selenium difluoride
1115	BrOCl	Bromine hypochlorite	¹A^'	C_s
1116	SeCl₂	Selenium Dichloride
1117	SBr₂	Sulfur dibromide
1118	SeBr₂	Selenium dibromide
1119	BrOBr	Bromine oxide	¹A₁	C_2v
1120	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1121	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1122	Br₃^-	tribromide anion
1123	SFCl	Sulfur chloride fluoride
1124	HCCF	Fluoroacetylene	¹Σ	C_∞v
1125	HCCCl	Chloroacetylene	¹Σ	C_∞v
1126	HCCBr	bromoacetylene	¹Σ	C_∞v
1127	HFCO	formyl fluoride	¹A^'	C_s
1128	HFCO⁺	formyl fluoride cation	²A^'	C_s
1129	COHCl	Formyl chloride	¹A^'	C_s
1130	COHBr	Formyl bromide	¹A^'	C_s
1131	CHCl₂	dichloromethyl radical	²B₁	C_2v
1132	CHCl₂	dichloromethyl radical	²A^'	C_s
1133	CHF₂	difluoromethyl radical	²A	C_s
1134	CHF₂⁺	difluoromethyl cation
1135	CHFCl	Chlorofluoromethyl radical
1136	CHFCl⁺	Chlorofluoromethyl cation
1137	CHCl₂⁺	dichloromethyl cation
1138	CHBr₂	dibromomethyl radical
1139	HOClO	Chlorous acid	¹A	C₁
1140	NHF₂	difluoramine
1141	NHCl₂	dichloroamine
1142	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1143	SiH₂F₂	difluorosilane
1144	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1145	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1146	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1147	CH₂Br₂	dibromomethane	¹A₁	C_2v
1148	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1149	CH₃MgBr	Methyl Magnesium Bromide
1150	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1151	C₂H₃Br	vinyl bromide	¹A^'	C_s
1152	CH₂FOH	fluoromethanol
1153	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1154	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1155	CHClCH₃	1-chloroethyl radical	²A	C₁
1156	C₂H₅F	fluoroethane	¹A^'	C_s
1157	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1158	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1159	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1160	C₄	Carbon tetramer	³Σ_g	D_∞h
1161	C₄	Carbon tetramer
1162	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1163	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1164	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1165	C₄H₄	cyclobutadiene	¹A_g	D_2h
1166	C₄H₄	Tetrahedrane
1167	C₄H₆	1-Methylcyclopropene	¹A	C₁
1168	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1169	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1170	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1171	C₄H₈	methylcyclopropane	¹A^'	C_s
1172	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1173	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1174	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1175	Li₃N	trilithium nitride	¹A^'	D_3h
1176	Li₃N	trilithium nitride	¹A₁	C_3v
1177	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1178	As₄	Arsenic tetramer	¹A₁	T_d
1179	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1180	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1181	H₂CNCN	cyanamide, methylene
1182	HNCCNH	Ethenediimine
1183	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1184	CH₃N₃	methyl azide	¹A^'	C_s
1185	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1186	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1187	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1188	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1189	CH₅N₃	Guanidine	¹A	C₁
1190	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1191	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1192	H₂NCHCHNH₂	diaminoethylene
1193	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1194	CH₆N₃⁺	guanidinium	¹A₁	D₃
1195	CH₇N₃	triaminomethane
1196	C₄H₈	cyclobutane	¹A₁	D_2d
1197	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1198	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1199	N(SiH₃)₃	trisilylamine
1200	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1201	(CH₃)₃NH⁺	protonated trimethyl amine
1202	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1203	ONNO	NO dimer	¹A_g	trans C2H
1204	ONNO	NO dimer	¹A₁	cis C2V
1205	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1206	CS₃^--	Carbonotrithioate
1207	NO₃^-	nitrate anion	¹A₁^'	D_3h
1208	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1209	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1210	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1211	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1212	SO₃^--	Sulfate dianion
1213	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1214	SeO₃	selenium trioxide	¹A₁^'	D_3h
1215	S₄	Sulfur tetramer
1216	S₄	Sulfur tetramer
1217	S₄	Sulfur tetramer
1218	HCO₃^-	bicarbonate anion
1219	HSO₃	Hydroxysulfonyl radical	²A	C₁
1220	NH₂NO₂	nitramide	¹A^'	C_s
1221	C₃H₂O	Propadienal
1222	C₃H₂O	Propadienal
1223	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1224	H₂CO₃	Carbonic acid	¹A₁	C_2v
1225	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1226	H₂SO₃	Sulfurous acid	¹A^'	C_s
1227	CH₃NCO	methylisocyante
1228	HOCH₂CN	cyanomethanol
1229	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1230	NH₂COOH	Carbamic acid	¹A^'	C_s
1231	NH₂COOH	Carbamic acid	¹A	C₁
1232	H₃AlO₃	Aluminum hydroxide
1233	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1234	CH₂CHCHO	Acrolein	¹A^'	C_s
1235	CH₂CHCHO	Acrolein
1236	NH₂CONH₂	Urea	¹A	C₂
1237	NH₂CONH₂	Urea	¹A^'	C_s
1238	NH₂CONH₂	Urea	¹A₁	C_2v
1239	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1240	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1241	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1242	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1243	CH₂C(OH)NH₂	1-amino vinyl alchohol
1244	CH₃C(OH)=NH	Ethaninidic acid
1245	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1246	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1247	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1248	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1249	CH₃CSNH₂	Ethanethioamide
1250	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1251	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1252	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1253	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1254	C₃H₅OH	Cyclopropanol	¹A	C₁
1255	C₃H₆O	2-Propen-1-ol	¹A	C₁
1256	C₃H₆O	Acetone enol	¹A^'	C_s
1257	C₃H₆O	Oxetane	¹A₁	C_2v
1258	C₃H₆O	Oxetane	¹A^'	C_s
1259	CH₃CH₂CHO	Propanal	¹A^'	C_s
1260	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1261	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1262	C₃H₇OH	1-Propanol
1263	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1264	Li₂F₂	Lithium fluoride dimer
1265	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1266	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1267	FNO₂	Nitryl fluoride	¹A₁	C_2v
1268	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1269	ClONO	chlorine nitrite	¹A^'	CS cis
1270	BrONO	Bromine nitrite	¹A^'	CS trans
1271	CF₂O	Carbonic difluoride	¹A₁	C_2v
1272	CF₂O⁺	Carbonic difluoride cation
1273	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1274	Cl₂CS	Thiophosgene	¹A₁	C_2v
1275	COBr₂	Carbonic dibromide	¹A₁	C_2v
1276	BF₃	Borane, trifluoro-	¹A^'	D_3h
1277	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1278	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1279	BF₃⁺	boron trifluoride cation
1280	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1281	BClF₂	Chlorodifluoroborane
1282	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1283	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1284	BCl₃⁺	Boron Trichloride cation
1285	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1286	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1287	BBr₃	Boron tribromide	¹A₁^'	D_3h
1288	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1289	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1290	CF₂Cl	difluorochloromethyl radical
1291	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1292	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1293	CFCl₂	dichlorofluoromethyl radical
1294	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1295	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1296	CBr₃	tribromomethyl radical
1297	FOOF	Perfluoroperoxide	¹A	C₂
1298	ClO₂F	Chloryl fluoride	¹A^'	C_s
1299	F₂SO	Thionyl Fluoride	¹A^'	C_s
1300	ClOOCl	Dichlorine dioxide	¹A	C₂
1301	SOCl₂	thionyl chloride	¹A^'	C_s
1302	SSCl₂	Thiothionyl chloride
1303	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1304	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1305	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1306	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1307	NCl₃	nitrogen trichloride	¹A₁	C_3v
1308	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1309	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1310	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1311	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1312	SF₃	Sulfur trifluoride	²A^'	C_s
1313	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1314	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1315	HClO₃	Chloric Acid	¹A^'	C_s
1316	HClO₃	Chloric Acid	¹A	C₁
1317	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1318	SiHF₃	trifluorosilane
1319	CDCl₃	trichloromethane-d	¹A₁	C_3v
1320	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1321	CHFClBr	fluorochlorobromomethane	¹A	C₁
1322	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1323	CHBr₂F	dibromofluoromethane
1324	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1325	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1326	AsF₃H⁺	Arsenic trifluoride, protonated
1327	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1328	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1329	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1330	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1331	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1332	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1333	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1334	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1335	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1336	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1337	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1338	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1339	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1340	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1341	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1342	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1343	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1344	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1345	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1346	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1347	CH₂CHCH₂F	Allyl Fluoride
1348	CH₂CHCH₂F	Allyl Fluoride
1349	CH₃CHCHF	trans-1-Fluoro-1-propene
1350	CH₂FCH₂OH	2-fluoroethanol
1351	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1352	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1353	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1354	CH₂FCH₂CH₃	1-Fluoropropane
1355	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1356	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1357	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1358	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1359	B₅H₉	pentaborane9
1360	C₅H₄	pentatetraene
1361	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1362	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1363	C₅H₆	Propellane	¹A₁	D_3h
1364	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1365	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1366	C₅H₈	1-pentyne	¹A^'	C_s
1367	C₅H₈	Bicyclo[1.1.1]pentane
1368	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1369	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1370	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1371	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1372	C₄H₄N	pyrrolide radical	²A₂	C_2v
1373	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1374	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1375	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1376	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1377	C₄H₅N	Pyrrole	¹A₁	C_2v
1378	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1379	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1380	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1381	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1382	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1383	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1384	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1385	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1386	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1387	B₂O₃	diboron trioxide
1388	B₂O₃	diboron trioxide
1389	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1390	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1391	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1392	HOONO₂	peroxy nitric acid	¹A	C₁
1393	HSO₄^-	bisulfate anion	¹A^'	C_s
1394	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1395	CHOCOOH	oxo acetic acid	¹A^'	C_s
1396	CHOOCHO	diformyl ether
1397	H₂SeO₄	Selenic acid	¹A	C₂
1398	C₃H₃NO	Isoxazole	¹A^'	C_s
1399	C₃H₃NO	Oxazole	¹A^'	C_s
1400	C₃H₃NS	Thiazole
1401	H₃PO₄	Phosphoric Acid	¹A	C₃
1402	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1403	C₄H₄Se	selenophene
1404	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1405	HOCHCCHOH	allenediol	¹A	C₂
1406	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1407	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1408	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1409	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1410	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1411	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1412	CH₂CHSCHCH₂	Divinyl sulfide
1413	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1414	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1415	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1416	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1417	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1418	C₄H₁₀O	1-Butanol	¹A^'	C_s
1419	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1420	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1421	C₄H₉SH	1-Butanethiol
1422	ClONO₂	Chlorine nitrate	¹A^'	C_s
1423	BrONO₂	Bromine nitrate	¹A^'	C_s
1424	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1425	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1426	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1427	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1428	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1429	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1430	CCl₄	Carbon tetrachloride	¹A₁	T_d
1431	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1432	CBrCl₂F	bromodichlorofluoromethane
1433	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1434	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1435	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1436	CBr₂ClF	dibromochlorofluoromethane
1437	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1438	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1439	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1440	CBr₄	Carbon tetrabromide	¹A₁	T_d
1441	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1442	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1443	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1444	SeF₄	Selenium tetrafluoride
1445	SCl₄	Sulfur tetrachloride
1446	HClO₄	perchloric acid	¹A	C_s
1447	CF₃OH	trifluoromethanol	¹A^'	C_s
1448	CH₂ClCCCl	1,3-dichloropropyne
1449	CHCl₂CCH	3,3-dichloropropyne
1450	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1451	CHCl₂CHO	dichloroacetaldehyde
1452	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1453	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1454	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1455	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1456	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1457	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1458	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1459	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1460	CH₂FCH₂CH₂F	1,3-difluoropropane
1461	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1462	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1463	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1464	C₂H₂N₂O	Furazan
1465	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1466	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1467	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1468	C₆H₅^-	phenyl anion	¹A₁	C_2v
1469	C₆H₆	Prismane
1470	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1471	C₆H₆	Benzene	¹A_1g	D_6h
1472	C₆H₆	Benzvalene	¹A₁	C_2v
1473	C₆H₆	Dewar Benzene
1474	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1475	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1476	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1477	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1478	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1479	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1480	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1481	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1482	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1483	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1484	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1485	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1486	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1487	C₆H₆	Fulvene	¹A₁	C_2v
1488	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1489	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1490	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1491	C₂O₄^--	oxalate anion	¹A₁	D_2d
1492	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1493	C₃H₂O₃	vinylene carbonate
1494	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1495	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1496	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1497	C₅H₆O	2H-Pyran
1498	C₅H₆O	2-methylfuran	¹A^'	C_s
1499	C₅H₆O	3-Methylfuran	¹A^'	C_s
1500	C₅H₆O	Pentadienal
1501	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1502	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1503	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1504	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1505	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1506	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1507	C₃H₇ONO	Propyl nitrite	¹A	C₁
1508	C₅H₈O	Cyclopentanone	¹A	C₂
1509	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1510	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1511	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1512	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1513	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1514	C₄F₂	difluorobutadiyne
1515	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1516	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1517	C₂ClF₃	Ethene, chlorotrifluoro-
1518	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1519	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1520	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1521	C₂Br₄	tetrabromoethene
1522	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1523	SiF₅^-	silicon pentafluoride anion
1524	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1525	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1526	SF₅	Sulfur pentafluoride	²A₁	C_4v
1527	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1528	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1529	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1530	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1531	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1532	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1533	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1534	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1535	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1536	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1537	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1538	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1539	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1540	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1541	C₄H₈O₂	Butanoic acid	¹A	C₁
1542	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1543	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1544	CH(CN)₃	tricyanomethane
1545	HN=C=C(CN)₂	Dicyanoketenimine
1546	C₆H₁₅N	triethylamine	¹A	C₃
1547	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1548	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1549	C₅H₈O₂	Acetylacetone	¹A	C₂
1550	C₇H₁₀	Norbornene
1551	C₆H₁₂O	Oxepane
1552	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1553	F₂CCCF₂	tetrafluoroallene
1554	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1555	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1556	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1557	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1558	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1559	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1560	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1561	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1562	C₈H₆	Calicene	¹A₁	C_2v
1563	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1564	C₈H₆	Pentalene	¹A_g	C_2h
1565	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1566	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1567	S₄N₄	Tetrasulfur tetranitride
1568	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1569	C₅H₉NO₂	Proline	¹A	C₁
1570	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1571	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1572	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1573	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1574	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1575	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1576	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1577	C₆H₄Cl₂	1,4-dichlorobenzene
1578	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1579	C₉H₈	Indene	¹A^'	C_s
1580	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1581	C₉H₂₀	Nonane	¹A₁	C_2v
1582	C₅H₄N₄	purine	¹A	C_s
1583	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1584	C₃F₆	hexafluoropropene
1585	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1586	C₈H₁₈O	1-Octanol
1587	C₁₀H₈	Azulene	¹A₁	C_2v
1588	C₁₀H₈	naphthalene	¹A_g	D_2h
1589	C₁₀H₁₀	bullvalene
1590	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1591	C₁₀H₂₂	Decane	¹A_G	C_2h
1592	C₄F₆	perfluorobutadiene	¹A	C₂
1593	C₁₂H₈	biphenylene	¹A_g	D_2h
1594	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1595	S₂F₁₀	disulphur decafluoride
1596	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1597	C₁₉H₁₆	Triphenylmethane	¹A	C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Be^-	Beryllium atom anion	be-
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	ZnH	Zinc monohydride	znh
22	CaH₂	Calcium Hydride	cah2
23	ZnH₂	Zinc hydride	znh2
24	B^-	Boron atom anion	b-
25	AlH₄^-	Aluminum tetrahydride anion	alh4-
26	C^-	Carbon atom anion	c-
27	Ti	Titanium atom	ti
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SiH₄⁺	Silane cation	sih4+
33	SnH₄	Stannane	snh4
34	Sb	Antimony atom	sb
35	SbH	Antimony monohydride	sbh
36	SbH₃	Stibine	sbh3
37	Cr	Chromium atom	cr
38	Te	Tellurium atom	te
39	Te⁺	Tellurium atom cation	te+
40	CrH	Chromium hydride	crh
41	TeH	Telluryl radical	teh
42	H₂Te	Hydrogen Telluride	h2te
43	Mn	Manganese atom	mn
44	I	Iodine atom	iodine
45	I^-	Iodine atom anion	iodine-
46	I⁺	Iodine atom cation	iodine+
47	HI	Hydrogen iodide	hi
48	HI⁺	Hydrogen iodide cation	hi+
49	H₂F⁺	dihydrogen fluoride cation	h2f+
50	H₂I⁺	Iodonium	h2i+
51	Fe	Iron atom	fe
52	Xe	Xenon atom	xe
53	XeH⁺	Xenon, protonated	xeh+
54	Co	Cobalt atom	cobalt
55	Ni	Nickel atom	ni
56	LiK	Lithium Potassium	lik
57	NaK	Sodium Potassium	nak
58	NaK⁺	Sodium Potassium diatomic cation	nak+
59	K₂	Potassium diatomic	k2
60	Cu₂	Copper diatomic	cu2
61	Al₂	Aluminum diatomic	al2
62	ZnCH₂	Zinc methylene	znch2
63	CuCH₃	monomethyl copper	cuch3
64	ZnCH₃	Zinc monomethyl	znch3
65	CH₂SiH₂	silaethylene	ch2sih2
66	C₂H₅⁺	Ethyl cation	c2h5+
67	CH₃SiH₃	methyl silane	ch3sih3
68	CP	Carbon monophosphide	cp
69	SiN	Silicon nitride	sin
70	TiN	Titanium mononitride	tin
71	SbN	Antimony nitride	sbn
72	HNB	hydrogen nitrogen boron	hnb
73	HNC	hydrogen isocyanide	hnc
74	HCP	Phosphaethyne	hcp
75	HPO	Hydrogen phosphorus oxide	hpo
76	P₂H₄	Diphosphine	p2h4
77	CH₃PH₂	Methyl phosphine	ch3ph2
78	KO	Potassium monoxide	ko
79	KO⁺	Potassium monoxide cation	ko+
80	CuO	Copper Monoxide	cuo
81	BeS	beryllium sulfide	bes
82	MgS	magnesium sulfide	mgs
83	AlO	Aluminum monoxide	alo
84	BS	boron sulfide	bs
85	AlS	Aluminum sulfide	als
86	GeO⁺	Germanium monoxide cation	geo+
87	SeS	Selenium monosulfide	ses
88	TeO	Tellurium monoxide	teo
89	Te₂	Tellurium diatomic	te2
90	NaOH	sodium hydroxide	naoh
91	KOH	Potassium hydroxide	koh
92	MgOH	magnesium hydroxide	mgoh
93	CaOH	Calcium monohydroxide	caoh
94	CH₃O	Methoxy radical	ch3o
95	CH₃S	thiomethoxy	ch3s
96	CH₃SeH	Methane selenol	ch3seh
97	H₂ONH₃	Water Ammonia Dimer	h2onh3
98	KF	Potassium Fluoride	kf
99	KCl	Potassium Chloride	kcl
100	CuF	Copper monofluoride	cuf
101	CuCl	Copper monochloride	cucl
102	KBr	Potassium Bromide	kbr
103	LiI	Lithium Iodide	lii
104	NaI	Sodium Iodide	nai
105	KI	Potassium Iodide	ki
106	BeF	Beryllium monofluoride	bef
107	BeCl	beryllium monochloride	becl
108	MgF	Magnesium monofluoride	mgf
109	CaF	Calcium monofluoride	caf
110	MgCl	magnesium monochloride	mgcl
111	CaCl	calcium monochloride	cacl
112	ZnF^-	Zinc monofluoride anion	znf-
113	ZnF⁺	Zinc monofluoride cation	znf+
114	ZnCl	Zinc monochloride	zncl
115	BCl	boron monochloride	bcl
116	AlI	Aluminum monoiodide	ali
117	CCl	carbon monochloride	ccl
118	NF	nitrogen fluoride	nf
119	PF	phosphorus monofluoride	pf
120	PCl	phosphorus chloride	pcl
121	SbF	Antimony monofluoride	sbf
122	SbCl	Antimony monochloride	sbcl
123	IO	Iodine monoxide	io
124	ClF^-	clorine monofluoride anion	clf-
125	IF	Iodine monofluoride	if
126	ICl	Iodine monochloride	icl
127	IBr	Iodine monobromide	ibr
128	I₂	Iodine diatomic	i2
129	I₂⁺	Iodine diatomic cation	i2+
130	DOCl	Hypochlorous acid-d	docl
131	HOI	Hypoiodous acid	hoi
132	FHF	Hydrogen difluoride	fhf
133	H₂F₂	Hydrogen fluoride dimer	h2f2
134	CH₃I	methyl iodide	ch3i
135	SiH₃I	Silyl Iodide	sih3i
136	C₃H₃	Propargyl radical	propargyl
137	Zn(CH₃)₂	dimethyl zinc	dmz
138	KCN	Potassium cyanide	kcn
139	CuCN	Copper cyanide	cucn
140	N₃^-	azide anion	n3-
141	HCNN	diazomethyl radical	hcnn
142	CH₂N₂	diazirine	ch2n2
143	C₂H₅N	Aziridine	c2h5n
144	CH₂CHNH₂	aminoethene	aminoethene
145	CH₂NCH₃	N-methylmethanimine	nmm
146	NH₂BHNH₂	diaminoborane	nh2bhnh2
147	CH₃NHCH₃	Dimethylamine	ch3nhch3
148	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
149	CNO^-	fulminate	cno-
150	NCO^-	cyanate	nco-
151	SCN	thiocyanato radical	scn
152	SCN^-	thiocyanide anion	scn-
153	BO₂	Boron dioxide	bo2
154	SiO₂	silicon dioxide	sio2
155	SCTe	Carbon sulfide Telluride	scte
156	PO₂	Phosphorus dioxide	po2
157	PO₂^-	Phosphorus dioxide anion	po2-
158	TeO₂	Tellurium Dioxide	teo2
159	CS₂H⁺	Carbon disulfide, protonated	cs2h+
160	HCO₂^-	formate anion	hco2-
161	HNNO	nitrosoazane	hnno
162	CH₂CO⁺	Ketene cation	ch2co+
163	CH₂CHO	Vinyloxy radical	ch2cho
164	CH₃CO	Acetyl radical	ch3co
165	CH₃CO^-	Acetyl anion	ch3co-
166	CH₃OO	methylperoxy radical	ch3oo
167	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
168	CH₃OOH	Methyl peroxide	ch3ooh
169	H₂OH₂CO	water formaldehyde dimer	h2oh2co
170	CH₃CH₂OH	Ethanol	etoh
171	CH₃OCH₃	Dimethyl ether	meome
172	CH₃OHH₂O	methanol water dimer	ch3ohh2o
173	H₂OCH₃OH	water methanol dimer	h2och3oh
174	ZnF₂	Zinc difluoride	znf2
175	ClCN	chlorocyanogen	clcn
176	ICN	Cyanogen iodide	icn
177	MgCl₂	Magnesium dichloride	mgcl2
178	ZnCl₂	Zinc dichloride	zncl2
179	CaF₂	Calcium difluoride	caf2
180	INO	Nitrosyl iodide	ino
181	CCl₂	dichloromethylene	ccl2
182	SiCl₂	Dichlorosilylene	sicl2
183	FOO	Dioxygen monofluoride radical	foo
184	ClOO	chloroperoxy radical	cloo
185	ClS₂	Sulfur chloride	cls2
186	NF₂	Difluoroamino radical	nf2
187	F₂O	Difluorine monoxide	f2o
188	Cl₂O	Dichlorine monoxide	cl2o
189	I₃^-	triiodide	i3-
190	HCCF⁺	fluoroacetylene cation	hccf+
191	BHF₂	Difluoroborane	bhf2
192	BHCl₂	Borane, dichloro-	bhcl2
193	CH₂FCl	fluorochloromethane	ch2fcl
194	CH₂FI	fluoroiodomethane	ch2fi
195	CH₂ClI	chloroiodomethane	ch2cli
196	CH₂BrI	bromoiodomethane	ch2bri
197	CH₂I₂	Diiodomethane	ch2i2
198	CH₂CHF⁺	fluoroethene cation	ch2chf+
199	C₂H₃Cl	Ethene, chloro-	ch2chcl
200	C₂H₃I	Vinyl iodide	c2h3i
201	CH₃CH₂Cl	Ethyl chloride	c2h5cl
202	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
203	C₂H₅I	Ethyl iodide	c2h5i
204	XeF₂	Xenon difluoride	xef2
205	C₂H₃CCH	1-Buten-3-yne	c2h3cch
206	H₂CCCCH₂	Butatriene	h2cccch2
207	C₄H₆	Cyclobutene	c822355
208	C₄H₆	Methylenecyclopropane	c6142730
209	CH₂CCHCH₃	1,2-Butadiene	butad12
210	CH₃CCCH₃	2-Butyne	c503173
211	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
212	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
213	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
214	B(CH₃)₃	trimethylborane	bme3
215	Al(CH₃)₃	trimethyl aluminum	tma
216	C(CH₃)₃	Tert-butyl radical	tbutyl
217	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
218	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
219	CH₃CH(CH₃)CH₃	Isobutane	isobutane
220	SiH(CH₃)₃	trimethylsilane	trimsi
221	C₂N₂⁺	Cyanogen cation	c2n2+
222	P₄	Phosphorus tetramer	p4
223	C₃H₃N	acrylonitrile	ch2chcn
224	C₃H₇N	Cyclopropylamine	cpram
225	C₃H₇N	Azetidine	azet
226	C₂H₈N₂	Ethylenediamine	ethdiam
227	CH₃NHNHCH₃	dimethyl hydrazine	dmh
228	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
229	N(CH₃)₃	Trimethylamine	trimeam
230	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
231	Li₂O₂	dilithium dioxide	li2o2
232	Na₂O₂	disodium dioxide	na2o2
233	K₂O₂	dipotassium dioxide	k2o2
234	B₂O₂	Diboron dioxide	b2o2
235	CO₃	Carbon trioxide	co3
236	CO₃^--	carbonate	co3--
237	NO₃	Nitrogen trioxide	no3
238	TeO₃	Tellurium trioxide	teo3
239	HNO₃	Nitric acid	hno3
240	C₂H₂CO	cyclopropenone	c2h2co
241	HCCCHO	2-propynal	hcccho
242	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
243	H₂CS₃	thiocarbonic acid	h2cs3
244	C₂H₃NO	Nitrosoethylene	c2h3no
245	CH₃COO^-	acetate anion	ch3coo-
246	CH₃ONO	Methyl nitrite	ch3ono
247	H₃BO₃	Boric acid	h3bo3
248	C₃H₄O	2-Propyn-1-ol	c107197
249	C₃H₄O	allenol	c9000071
250	C₃H₄O	Cyclopropanone	cpone
251	C₃H₄O	Methylketene	c6004440
252	NH₂CONH₂⁺	Urea cation	urea+
253	NH₂CSNH₂	Thiourea	thiourea
254	C₂H₄O₂	1,3-dioxetane	c2h4o2
255	CH₃COOH	Acetic acid	ch3cooh
256	CH₃OCHO	methyl formate	ch3ocho
257	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
258	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
259	HCOOHH₂O	Formic acid water dimer	hcoohh2o
260	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
261	CH₃CONH₂	Acetamide	acetamide
262	C₃H₆O	Propylene oxide	prox
263	CH₃COCH₃	Acetone	acetone
264	CH₃COCH₃^-	acetone anion	ch3coch3-
265	C₃H₆S	Thietane	thietane
266	C₃H₆S	Thiirane, methyl-	methiirane
267	C₂H₆O₂	1,2-Ethanediol	ethdiol
268	CH₃OOCH₃	dimethylperoxide	dmp
269	CH₃SOCH₃	Dimethyl sulfoxide	dmso
270	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
271	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
272	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
273	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
274	C₃H₇SH	1-Propanethiol	prsh
275	CH₃CHSHCH₃	2-Propanethiol	isoprsh
276	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
277	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
278	Na₂F₂	Sodium Fluoride Dimer	na2f2
279	Na₂Cl₂	Disodium dichloride	na2cl2
280	C₂Cl₂	dichloroacetylene	c2cl2
281	ClNO₂	Nitryl chloride	clno2
282	N₂F₂	(Z)-Difluorodiazene	n2f2_z
283	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
284	CCl₂O	Phosgene	cl2co
285	AlF₂Cl	Aluminum chloride difluoride	alclf2
286	AlFCl₂	Aluminum dichloride fluoride	alcl2f
287	AlCl₃	Aluminum trichloride	alcl3
288	AlBr₃	Aluminum Bromide	albr3
289	ClO₃	Chlorine trioxide	clo3
290	ClO₃^-	chlorate anion	clo3-
291	BrO₃^-	Bromate anion	bro3-
292	CF₃	Trifluoromethyl radical	cf3
293	CCl₃	Trichloromethyl radical	ccl3
294	CCl₃^-	Trichloromethyl anion	ccl3-
295	SiCl₃	trichlorosilyl radical	sicl3
296	FSSF	Difluorodisulfane	fssf
297	S₂F₂	Thio-thionyl fluoride	s2f2
298	SeOCl₂	selenium oxychloride	seocl2
299	PF₃	Phosphorus trifluoride	pf3
300	PCl₃	Phosphorus trichloride	pcl3
301	SbF₃	Antimony Trifluoride	sbf3
302	SbCl₃	Antimony Trichloride	sbcl3
303	AsBr₃	Arsenic tribromide	asbr3
304	NI₃	Nitrogen triiodide	ni3
305	PI₃	Phosphorus triiodide	pi3
306	ClSSCl	Disulfur dichloride	s2cl2
307	BrF₃	Bromine trifluoride	brf3
308	IF₃	iodone trifluoride	if3
309	CHF₂Cl	difluorochloromethane	chf2cl
310	CHFCl₂	fluorodichloromethane	chfcl2
311	CHCl₃	Chloroform	chcl3
312	SiHCl₃	Trichlorosilane	sihcl3
313	CHF₂I	difluoroiodomethane	chf2i
314	CHFClI	fluorochloroiodomethane	chfcli
315	CHCl₂I	dichloroiodomethane	chcl2i
316	CHBr₃	bromoform	chbr3
317	CHI₃	Iodoform	chi3
318	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
319	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
320	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
321	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
322	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
323	CH₃COF	Acetyl fluoride	ch3cof
324	CH₃COCl	Acetyl Chloride	ch3cocl
325	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
326	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
327	CH₂CFCH₃	2-fluoropropene	2fpro
328	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
329	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
330	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
331	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
332	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
333	C₅H₆	1,3-Cyclopentadiene	c542927
334	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
335	C₅H₆	3-Penten-1-yne, (E)-	c2004695
336	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
337	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
338	C₅H₆	Cyclopropylacetylene	c6746947
339	C₅H₇	1,3-pentadienyl radical	pdyl
340	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
341	C₅H₈	1,2-Pentadiene	c591957
342	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
343	C₅H₈	1,3-Pentadiene, (E)-	c2004708
344	C₅H₈	1,4-Pentadiene	c591935
345	C₅H₈	2,3-Pentadiene	c591968
346	C₅H₈	Cyclobutane, methylene-	c1120565
347	C₅H₈	Cyclopentene	c142290
348	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
349	C₅H₁₀	1-Butene, 2-methyl-	c563462
350	C₅H₁₀	2-Butene, 2-methyl-	c513359
351	C₅H₁₀	2-Pentene, (E)-	c646048
352	C₅H₁₀	2-Pentene, (Z)-	c627203
353	C₅H₁₀	Cyclopentane	c287923
354	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
355	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
356	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
357	C₅H₁₂	Butane, 2-methyl-	buta2
358	C₅H₁₂	Pentane	pentane
359	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
360	Si(CH₃)₄	tetramethylsilane	tms
361	C₃H₂N₂	Malononitrile	c3h2n2
362	C₃H₃N₂	imidazolyl radical	im
363	C₂H₃N₃	1H-1,2,4-Triazole	c288880
364	C₃H₄N₂	1H-Pyrazole	1hpyraz
365	C₄H₅N	(E)-2-Butenenitrile	c627269
366	C₄H₅N	(Z)-2-Butenenitrile	c1190767
367	C₄H₅N	2H-pyrrole	pyrrole2
368	C₄H₅N	3H-pyrrole	pyrrole3
369	C₄H₅N	Cyclopropanecarbonitrile	c5500210
370	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
371	C₃H₆N₂	3-Aminopropionitrile	c151188
372	C₅H₈	Bicyclo[2.1.0]pentane	c185944
373	C₅H₈	Spiropentane	c157404
374	C₄H₉N	Cyclobutylamine	cbam
375	C₄H₉N	Pyrrolidine	pyrrolidine
376	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
377	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
378	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
379	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
380	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
381	CaCO₃	Calcium Carbonate	caco3
382	PO₄^---	phosphate	po4---
383	SO₄^--	sulfate	so4--
384	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
385	H₂SO₄	Sulfuric acid	h2so4
386	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
387	CH₃NO₃	Methyl nitrate	ch3no3
388	C₄H₄O	Furan	furan
389	C₄H₄O⁺	Furan cation	furan+
390	C₄H₄S	Thiophene	furans
391	C₃H₄O₂	β–Propiolactone	beta
392	C₃H₄O₂	2-Propenoic acid	propenoic2
393	C₃H₄O₂	propanedial	propanedial
394	C₃H₄O₂	propenalol	propenalol
395	C₂H₄O₃	trioxolane124	triox
396	CH₂CHCONH₂	Acrylamide	c79061
397	CH₅N₃S	Hydrazinecarbothioamide	c79196
398	H₂NCH₂COOH	Glycine	glycine
399	C₄H₆O	cis-2-butenal	butenal2c
400	C₄H₆O	Cyclobutanone	cbutone
401	C₄H₆O	Furan, 2,3-dihydro-	furan23h
402	C₄H₆O	Furan, 2,5-dihydro-	furan25h
403	CHOCHCHCH₃	2-Butenal	butenal2
404	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
405	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
406	C₂H₆N₂O	Urea, methyl-	c598505
407	C₃H₆O₂	1,3-Dioxolane	dioxolane
408	CH₃COOCH₃	methyl acetate	aame
409	C₃H₇NO	dimethylformamide	dmf
410	C₃H₇NO	Propanamide	propanam
411	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
412	C₄H₈O	Cyclobutanol	c2919235
413	C₄H₈O	Furan, tetrahydro-	thf
414	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
415	CH₃COCH₂CH₃	2-Butanone	buta2one
416	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
417	CHOCH₂CH₂CH₃	Butanal	butanal
418	C₃H₈O₂	1,3-Propanediol	c504632
419	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
420	C₃H₈O₂	Methane, dimethoxy-	c109875
421	C₃H₈O₂	Propylene glycol	c57556
422	C₃H₈S₂	1,3-Propanedithiol	c109808
423	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
424	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
425	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
426	C₄H₁₀O	Ethoxy ethane	etoet
427	C₄H₁₀O	Propane, 2-methoxy-	c598538
428	C₄H₁₀O⁺	1-Butanol cation	butanol1+
429	C₂H₅SC₂H₅	Diethyl sulfide	etset
430	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
431	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
432	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
433	FNO₃	Fluorine nitrate	fno3
434	TiCl₄	Titanium tetrachloride	ticl4
435	ClO₄^-	perchlorate anion	clo4-
436	BF₄^-	tetrafluoroboron anion	bf4-
437	ClFO₃	Perchloryl fluoride	clfo3
438	SO₂Cl₂	Sulfuryl chloride	so2cl2
439	F₃NO	Nitrogen trifluoride oxide	f3no
440	F₃PO	Phosphoryl fluoride	pf3o
441	Cl₃PO	Phosphoryl chloride	pcl3o
442	CF₄	Carbon tetrafluoride	cf4
443	SiF₄	Silicon tetrafluoride	sif4
444	CFCl₃	Trichloromonofluoromethane	cfcl3
445	CCl₄⁺	Carbon tetrachloride cation	ccl4+
446	SiCl₄	Silane, tetrachloro-	sicl4
447	CF₃I	trifluoroiodomethane	cf3i
448	CCl₃I	trichloroiodomethane	ccl3i
449	CFClBrI	fluorochlorobromoiodomethane	cfclbri
450	CF₂I₂	difluorodiiodomethane	cf2i2
451	CCl₂I₂	dichlorodiiodomethane	ccl2i2
452	CBr₃I	tribromoiododmethane	cbr3i
453	GeBr₄	Germanium tetrabromide	gebr4
454	CI₄	tetraiodomethane	ci4
455	SiI₄	silicon tetraiodide	sii4
456	C₂HF₃	Trifluoroethylene	c2hf3
457	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
458	CHClCCl₂	Trichloroethylene	chclccl2
459	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
460	HSO₃F	Fluorosulfonic acid	hso3f
461	CHClCCHCl	1,3-dichloroallene	chclcchcl
462	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
463	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
464	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
465	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
466	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
467	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
468	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
469	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
470	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
471	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
472	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
473	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
474	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
475	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
476	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
477	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
478	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
479	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
480	C₄H₉F	1-fluorobutane	butaf1
481	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
482	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
483	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
484	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
485	XeF₄	Xenon tetrafluoride	xef4
486	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
487	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
488	C₆H₄	Benzyne	benzyne
489	C₆H₅	phenyl	phenyl
490	C₆H₆	2,4-Hexadiyne	hexadiyne
491	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
492	C₆H₆⁺	Benzene cation	c6h6+
493	C₆H₈	(E)-hexa-1,3,5-triene	c821078
494	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
495	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
496	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
497	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
498	C₆H₈	3-Methylenecyclopentene	c930267
499	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
500	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
501	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
502	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
503	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
504	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
505	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
506	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
507	C₆H₁₀	1-Hexyne	hexyne1
508	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
509	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
510	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
511	C₆H₁₀	2-Hexyne	c764352
512	C₆H₁₀	cyclohexene	cyclohexene
513	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
514	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
515	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
516	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
517	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
518	C₆H₁₂	(E)-2-Hexene	e2hexene
519	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
520	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
521	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
522	C₆H₁₂	3-methylenepentane	c760214
523	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
524	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
525	C₆H₁₂	Cyclohexane	cyclohexane
526	C₆H₁₂	Cyclopentane, methyl-	c96377
527	C₆H₁₂	Ethylcyclobutane	c4806615
528	C₆H₁₂	hex-1-ene	hexene1
529	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
530	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
531	C₆H₁₄	Hexane	hexane
532	C₆H₁₄	Pentane, 2-methyl-	penta2
533	C₆H₁₄	Pentane, 3-methyl-	penta3
534	C₄N₂	2-Butynedinitrile	c4n2
535	C₂H₂N₄	sym-tetrazine	ttz
536	C₃H₃N₃	1,3,5-Triazine	triazine135
537	CH₃N₅	5-Aminotetrazole	c4418615
538	C₄H₄N₂	1,3-Diazine	diazine13
539	C₄H₄N₂	Pyrazine	pyrazine
540	C₄H₄N₂	Pyridazine	pyridazine
541	C₄H₄N₂	Succinonitrile	c110612
542	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
543	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
544	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
545	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
546	C₅H₅N	E-2,4-pentadienenitrile	bdcn
547	C₅H₅N	Pyridine	pyridine
548	B₃N₃H₆	borazine	borazine
549	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
550	C₅H₇N	(E)-2-Pentenenitrile	c26294984
551	C₅H₇N	(E)-3-Pentenenitrile	c16529661
552	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
553	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
554	C₅H₇N	Cyclobutanecarbonitrile	c4426113
555	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
556	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
557	C₅H₉N	Pentanenitrile	c110598
558	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
559	C₅H₁₁N	Cyclopentanamine	cypentam
560	C₅H₁₁N	Piperidine	piper
561	C₄H₁₂N₂	1,2-Butanediamine	c4426486
562	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
563	Li₂CO₃	Lithium Carbonate	li2co3
564	MgSO₄	Magnesium Sulfate	mgso4
565	C₂H₃NO₃	Oxamic acid	oxamic
566	C₄H₄O₂	2(5H)-Furanone	furanone
567	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
568	C₂H₄N₂O₂	Oxalamide	oxalamide
569	C₂H₄CO₃	Ethylene carbonate	etco3
570	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
571	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
572	C₂H₄O₄	Formic acid dimer	fadimer
573	C₄H₅NO	3-Methylisoxazole	isox3m
574	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
575	C₄H₅NS	4-Methylthiazole	c693958
576	C₅H₆S	Thiophene, 2-methyl-	c554143
577	C₅H₆S	Thiophene, 3-methyl-	c616444
578	C₄H₆O₂	2,3-Butanedione	c431038
579	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
580	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
581	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
582	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
583	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
584	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
585	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
586	C₄H₆OS	Vinyl sulfoxide	c1115157
587	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
588	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
589	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
590	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
591	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
592	C₄H₇NO	2-Pyrrolidinone	c616455
593	C₄H₇NO	Methacrylamide	c79390
594	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
595	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
596	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
597	CH₃CH(NH₂)COOH	Alanine	alanine
598	CH₃NHCH₂COOH	Sarcosine	sarcosine
599	NH₂CH₂CH₂COOH	β–alanine	betaalanine
600	NH₂COOC₂H₅	Urethane	urethane
601	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
602	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
603	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
604	NH₂CONHC₂H₅	Urea, ethyl-	c625525
605	C₄H₈O₂	1,3-Dioxane	dioxan13
606	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
607	C₄H₈O₂	1,4-Dioxane	dioxan14
608	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
609	C₄H₈OS	s-Ethyl thioacetate	c625605
610	C₃H₈O₃	1,2,3-Propanetriol	glycerin
611	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
612	C₄H₉NO	Butanamide	c541355
613	C₄H₉NO	Propanamide, 2-methyl-	c563837
614	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
615	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
616	C₅H₁₀O	2-Pentanone	mpk
617	C₅H₁₀O	Cyclopentanol	c96413
618	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
619	C₅H₁₀O	Pentanal	pal
620	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
621	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
622	C₅H₁₀S	Cyclopentanethiol	c1679078
623	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
624	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
625	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
626	C₄H₁₀O₂	1,3-Butanediol	budiol13
627	C₄H₁₀O₂	1,4-Butanediol	budiol14
628	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
629	C₄H₁₀OS	Diethyl sulfoxide	c70291
630	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
631	C₄H₁₁NO	Diethylhydroxylamine	c3710847
632	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
633	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
634	C₅H₁₂O	1-Pentanol	pentanol1
635	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
636	C₅H₁₂O	2-Pentanol	peol2
637	C₅H₁₂O	3-Pentanol	pentan3ol
638	C₅H₁₂O	Butane, 1-methoxy-	meobu
639	C₅H₁₂O	Propane, 1-ethoxy-	proet
640	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
641	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
642	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
643	C₅H₁₂S	1-Pentanethiol	c110667
644	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
645	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
646	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
647	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
648	C₅H₁₂S	Ethyl propyl sulfide	c4110503
649	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
650	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
651	CF₃CN	Acetonitrile, trifluoro-	cf3cn
652	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
653	B₂F₄	Diboron tetrafluoride	b2f4
654	C₂F₄	Tetrafluoroethylene	c2f4
655	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
656	C₂FCl₃	fluorotrichloroethene	c2fcl3
657	C₂Cl₄	Tetrachloroethylene	c2cl4
658	PF₅	Phosphorus pentafluoride	pf5
659	PCl₅	Phosphorus pentachloride	pcl5
660	SbCl₅	Antimony pentachloride	sbcl5
661	BrF₅	bromine pentafluoride	brf5
662	ClF₅	chlorinepentafluoride	clf5
663	IF₅	pentafluoroiodine	if5
664	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
665	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
666	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
667	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
668	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
669	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
670	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
671	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
672	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
673	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
674	C₆H₅CH₂	benzyl radical	benzyl
675	C₆H₅CH₃	toluene	toluene
676	C₇H₈	cycloheptatriene	cht
677	C₇H₈	Norbornadiene	norbor
678	C₇H₈	Quadricyclane	qucy
679	C₇H₁₂	Norbornane	nor
680	C₇H₁₄	cycloheptane	c7h14
681	C₇H₁₆	2-methylhexane	2mhex
682	C₇H₁₆	3-methylhexane	hex3m
683	C₇H₁₆	heptane	heptane
684	C₆H₇N	2-Methylpyridine	mp
685	C₆H₅NH₂	aniline	aniline
686	C₆H₁₃N	2-Methylpiperidine	pip2m
687	C₆H₁₃N	cyclohexanamine	cham
688	N₂O₅	Dinitrogen pentoxide	n2o5
689	C₄H₂O₃	Maleic Anhydride	malan
690	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
691	C₅H₄O₂	furfural	furfural
692	C₆H₅O	phenoxy radical	phenoxy
693	C₅H₅NO	2(1H)-Pyridinone	c72762006
694	C₅H₅NO	2(3H)-Pyridinone	c9000048
695	C₅H₅NO	2(5H)-Pyridinone	c9000037
696	C₅H₅NO	2-Pyridinol	c109104
697	C₅H₅NO	3(2H)-Pyridinone	c9000004
698	C₅H₅NO	3(4H)-Pyridinone	c9000026
699	C₅H₅NO	3(6H)-Pyridinone	c9000015
700	C₅H₅NO	3-Pyridinol	c109002
701	C₅H₅NO	4(1H)-Pryidinone	c9000060
702	C₅H₅NO	4(3H)-Pryidinone	c9000059
703	C₅H₅NO	4-Pyridinol	c626642
704	C₆H₅OH	phenol	phenol
705	C₆H₆O	2,4-Cyclohexadienone	c24599573
706	C₆H₅SH	Benzenethiol	phsh
707	C₄H₈O₂S	Sulfolane	sulfolane
708	CH(C₂H₃)₃	trivinyl methane	tvm
709	C₆H₁₀O	cyclohexanone	chexo
710	C₆H₁₂O	hexanal	c6h12o
711	CF₃COCl	trifluoroacetyl chloride	cf3cocl
712	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
713	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
714	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
715	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
716	C₆H₅F	Fluorobenzene	bzf
717	C₆H₅Cl	chlorobenzene	bzcl
718	C₆H₅Br	bromobenzene	bzbr
719	C₆H₅CCH	phenylacetylene	phac
720	C₆H₅CHCH₂	Styrene	styrene
721	C₈H₈	cubane	cubane
722	C₈H₈	cyclooctatetraene	cot
723	C₆H₅CH₂CH₃	Ethylbenzene	etbz
724	CH₃C₆H₄CH₃	meta-xylene	mxylene
725	CH₃C₆H₄CH₃	paraxylene	pxylene
726	C₈H₁₆	cyclooctane	cyclooct
727	C₈H₁₈	Octane	c8h18
728	C₆H₅CN	phenyl cyanide	phcn
729	C₆H₁₂N₂	Triethylenediamine	ted
730	C₄O₄^--	squarate dianion	c4o4--
731	S₈	Octasulfur	s8
732	C₆H₄O₂	parabenzoquinone	pbq
733	C₄H₄N₂O₂	Uracil	uracil
734	C₆H₅OCH₃	Anisole	anisole
735	C₆H₁₂O₂	Methyl pivalate	c598981
736	C₆H₁₂O₂	Hexanoic acid	hexa
737	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
738	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
739	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
740	C₂F₆	hexafluoroethane	c2f6
741	C₂Cl₆	hexachloroethane	c2cl6
742	IF₇	Iodine heptafluoride	if7
743	C₆H₄F₂	metadifluorobenzene	mdfb
744	C₆H₄F₂	orthodifluorobenzene	odfb
745	C₆H₄F₂	1,4-difluorobenzene	pdfb
746	C₉H₁₂	n-propyl benzene	prbz
747	C(CN)₄	tetracyanomethane	c5n4
748	C₈H₇N	Indole	indole
749	C₃H₃N₃O₃	cyanuric acid	cyanuric
750	C₆H₅NO₂	Nitrobenzene	c6h5no2
751	C₆H₅COOH	benzoic acid	benzo
752	CH₃COC₆H₅	acetophenone	acph
753	C₁₀H₁₆	adamantane	adamantane
754	C₆N₄^-	tetracyanoethylene anion	tcne-
755	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
756	C₃F₈	perfluoropropane	c3f8
757	Fe(CO)₅	Iron pentacarbonyl	ipc
758	Fe(C₅H₅)₂	ferrocene	fecp2
759	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
760	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
761	C₁₂H₈	Acenaphthylene	acenaph
762	C₁₂H₁₀	biphenyl	biphenyl
763	C₁₂H₁₀	Heptalene	heptalene
764	C₆F₆	hexafluorobenzene	c6f6
765	C₁₃H₁₀	Fluorene	fluorene
766	C₁₄H₁₀	Anthracene	anth
767	C₁₄H₁₀	Phenanthrene	phenanthrene
768	C₁₄H₁₄	Bibenzyl	bibenzyl
769	C₁₂H₁₀N₂	azobenzene	azobenzene
770	C₁₆H₁₀	Pyrene	pyrene
771	C₁₈H₁₂	Tetracene	tetracene
772	C₂₄H₁₂	Coronene	coronene
773	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