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

List of which calculations are completed at QCISD(T) /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	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	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	Ca	Calcium atom	¹S	K_h
34	BeH	beryllium monohydride	²Σ	C_∞v
35	BeH^-	berylium monohydride anion	¹Σ	C_∞v
36	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
37	MgH	magnesium monohydride	²Σ	C_∞v
38	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
39	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
40	CaH	Calcium monohydride	²Σ	C_∞v
41	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
42	TiH	Titanium monohydride	⁴Φ	C_∞v
43	ZnH⁺	Zinc, protonated
44	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
45	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
46	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	B	Boron atom	²P	K_h
50	B	Boron atom	⁴P	K_h
51	B⁺	Boron atom cation	¹S	K_h
52	Al	Aluminum atom	²P	K_h
53	Al^-	Aluminum atom anion	³P	K_h
54	Al⁺	Aluminum atom cation	¹S	K_h
55	Sc	Scandium atom	²D	K_h
56	Sc⁺	Scandium cation	³D	K_h
57	Ga	Gallium atom	²P
58	Ga^-	Gallium atom anion	³P	O_h
59	Ga⁺	Gallium atom cation	¹S
60	BH	Boron monohydride	¹Σ	C_∞v
61	BH	Boron monohydride	³Π	C_∞v
62	BH^-	boron monohydride anion	²Π	C_∞v
63	BH^-	boron monohydride anion	⁴Σ	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH	aluminum monohydride	¹Σ	C_∞v
66	AlH^-	aluminum monohydride anion	²Π	C_∞v
67	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
68	ScH	Scandium monohydride	¹Σ	C_∞v
69	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
70	GaH	Gallium monohydride	¹Σ	C_∞v
71	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
72	BH₂	boron dihydride	²A₁	C_2v
73	BH₂^-	boron dihydride anion	³B₁	C_2v
74	BH₂^-	boron dihydride anion	¹A₁	C_2v
75	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
76	AlH₂	aluminum dihydride	²A₁	C_2v
77	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
78	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
79	BH₃	boron trihydride	¹A₁^'	D_3h
80	BH₃^-	boron trihydride anion	²A₂^"	D_3h
81	BH₃⁺	boron trihydride cation	²E^'	D_3h
82	BH₃⁺	boron trihydride cation	²B₂	C_2v
83	BH₃⁺	boron trihydride cation		C_2v
84	AlH₃	aluminum trihydride	¹A₁^'	D_3h
85	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
86	AlH₃^-	aluminum trihydride anion		C_3v
87	AlH₃⁺	aluminum trihydride cation	²E	D_3h
88	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
89	ScH₃	Scandium trihydride	¹A₁^'	D_3h
90	ScH₃	Scandium trihydride	¹A₁	C_3v
91	GaH₃	Gallium trihydride	¹A₁^'	D_3h
92	BH₄	borohydride	²B₂	C_2v
93	BH₄^-	borohydride anion	¹A₁	T_d
94	C	Carbon atom	³P₀	K_h
95	C	Carbon atom	³P₁	K_h
96	C^-	Carbon atom anion	²D	K_h
97	C⁺	Carbon atom cation	²P	K_h
98	Si	Silicon atom	³P	K_h
99	Si	Silicon atom	¹S	K_h
100	Si^-	Silicon atom anion	⁴S	K_h
101	Si⁺	Silicon atom cation	²P	K_h
102	Ge	Germanium atom	³P	K_h
103	Ge^-	Germanium anion	⁴S	K_h
104	Ge⁺	Germanium cation	²P	K_h
105	CH	Methylidyne	²Π_1/2	C_∞v
106	CH	Methylidyne	⁴Σ^-	C_∞v
107	CH^-	methylidyne anion	³Σ	C_∞v
108	CH⁺	Methylidyne cation	¹Σ	C_∞v
109	SiH	Silylidyne	²Π	C_∞v
110	SiH^-	silicon monohydride anion	³Σ	C_∞v
111	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
112	GeH	germylidene	²Π	C_∞v
113	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
114	CH₂	Methylene	³B₁	C_2v
115	CH₂	Methylene	³Σ_G	D_∞h
116	CH₂	Methylene	¹A₁	C_2v
117	CH₂^-	methylene anion	²B₁	C_2v
118	CH₂⁺	methylene cation	²A₁	C_2v
119	CH₂⁺	methylene cation	²Π	D_∞h
120	SiH₂	silicon dihydride	¹A₁	C_2v
121	SiH₂	silicon dihydride	³B₁	C_2v
122	SiH₂^-	silicon dihydride anion	²B₁	C_2v
123	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
124	GeH₂	germylene	¹A₁	C_2v
125	GeH₂^-	germylene anion	²B₁	C_2v
126	CH₃	Methyl radical	²A₁	D_3h
127	CH₃^-	methyl anion	¹A₁	C_3v
128	CH₃⁺	methyl cation	¹A₁^'	D_3h
129	SiH₃	Silyl radical	²A₁	C_3v
130	SiH₃^-	Silyl anion	¹A₁	C_3v
131	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
132	GeH₃	Germyl radical	²A₁	C_3v
133	GeH₃⁺	germyl cation	¹A₁^'	D_3h
134	CD₄	methane-d4	¹A₁	T_d
135	CH₂D₂	methane-d2	¹A₁	C_2v
136	CH₃D	methane-d	¹A₁	C_3v
137	CH₄	Methane	¹A₁	T_d
138	CH₄^-	Methane anion	²A₁	T_d
139	CH₄^-	Methane anion	²A₁	C_3v
140	CH₄⁺	Methane cation	²B₁	C_2v
141	CH₄⁺	Methane cation	²T₂	T_d
142	CH₄⁺	Methane cation	²B₂	D_2d
143	CHD₃	methane-d3	¹A₁	C_3v
144	SiH₂D₂	silane-d2
145	SiH₄	Silane	¹A₁	T_d
146	GeH₄	Germane	¹A₁	T_d
147	SiH₅⁺	Silane, protonated
148	N	Nitrogen atom	⁴S	K_h
149	N^-	Nitrogen atom anion	³S	K_h
150	N⁺	Nitrogen atom cation	³P	K_h
151	P	Phosphorus atom	⁴S	K_h
152	P^-	Phosphorus atom anion	³P	K_h
153	P⁺	Phosphorus atom cation	³P	K_h
154	V	Vanadium atom	⁴F	K_h
155	V⁺	Vanadium atom cation	⁵D	K_h
156	As	Arsenic atomic	⁴S	K_h
157	As^-	Arsenic anion	³P	K_h
158	As⁺	Arsenic cation	³P	K_h
159	NH	Imidogen	³Σ^-	C_∞v
160	NH	Imidogen	¹Σ⁺	C_∞v
161	NH^-	Imidogen anion	²Π	C_∞v
162	NH⁺	imidogen cation	²Π	C_∞v
163	PH	phosphorus monohydride	³Σ^-	C_∞v
164	PH	phosphorus monohydride	¹Δ	C_∞v
165	PH^-	phosphorus monohydride anion	²Π	C_∞v
166	PH⁺	phosphorus monohydride cation	²Π	C_∞v
167	AsH	Arsenic monohydride	³Σ	C_∞v
168	AsH	Arsenic monohydride	¹Σ	C_∞v
169	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
170	ND₂	Amidogen-d2	²B₁	C_2v
171	NH₂	Amino radical	²B₁	C_2v
172	NH₂^-	amino anion	¹A₁	C_2v
173	NH₂⁺	Amino cation	³B₁	C_2v
174	NH₂⁺	Amino cation	¹A₁	C_2v
175	PH₂	Phosphino radical	²B₁	C_2v
176	PH₂^-	Phosphino anion	¹A₁	C_2v
177	PH₂⁺	Phosphino cation	¹A₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S	Sulfur atom
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
213	HSe	Selenium monohydride	²Π	C_∞v
214	HSe^-	selenium monohydride anion	¹Σ	C_∞v
215	HSe⁺	selenium monohydride cation	³Σ	C_∞v
216	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
217	D₂O	Deuterium oxide	¹A₁	C_2v
218	H₂O	Water	¹A₁	C_2v
219	H₂O^-	water anion	²A₁	C_2v
220	H₂O^-	water anion	²A^'	C_s
221	H₂O⁺	water cation	²B₁	C_2v
222	HDO	Water-d1	¹A₁	C_2v
223	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
224	H₂S	Hydrogen sulfide	¹A₁	C_2v
225	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
226	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
227	H₂Se	Hydrogen selenide	¹A₁	C_2v
228	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
229	H₃O⁺	hydronium cation	¹A₁	C_3v
230	H₃S⁺	Sulfonium cation	¹A₁	C_3v
231	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
232	F	Fluorine atom	²P	K_h
233	F^-	Fluorine atom anion	¹S	K_h
234	F⁺	Fluorine atom cation	³S	K_h
235	F⁺	Fluorine atom cation	¹D	K_h
236	Cl	Chlorine atom	²P	K_h
237	Cl^-	Chlorine atom anion	¹S	K_h
238	Cl⁺	Chlorine atom cation	³P	K_h
239	Cl⁺	Chlorine atom cation	¹D	K_h
240	Br	Bromine atom	²P	K_h
241	Br^-	Bromine atom anion	¹S	K_h
242	Br⁺	Bromine atom cation	³P	K_h
243	DF	Hydrofluoric acid-d	¹Σ	C_∞v
244	HF	Hydrogen fluoride	¹Σ	C_∞v
245	HF^-	hydrogen fluoride anion	²Σ	C_∞v
246	HF⁺	hydrogen fluoride cation	²Π	C_∞v
247	DCl	Hydrochloric acid-d	¹Σ	C_∞v
248	HCl	Hydrogen chloride	¹Σ	C_∞v
249	HCl^-	hydrogen chloride anion	²Σ	C_∞v
250	HCl⁺	hydrogen chloride cation	²Π	C_∞v
251	HBr	hydrogen bromide	¹Σ	C_∞v
252	HBr^-	hydrogen bromide anion	²Σ	C_∞v
253	HBr⁺	hydrogen bromide cation	²Π	C_∞v
254	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
255	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
256	Ne	Neon atom	¹S	K_h
257	Ne	Neon atom
258	Ne^-	Neon atom anion	²S	K_h
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Ar^-	Argon atom anion	²S	K_h
262	Ar⁺	Argon atom cation	²P	K_h
263	Kr	Krypton atom	¹S	K_h
264	Kr⁺	Krypton cation	²P	K_h
265	HeLi⁺	Helium Lithium cation
266	NeH	neon hydrogen	²Σ	C_∞v
267	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
268	ArH⁺	Argon hydride cation	¹Σ	C_∞v
269	KrH⁺	Protonated Krypton	¹Σ	C_∞v
270	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
271	Li₂	Lithium diatomic	¹Σ_g	D_∞v
272	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
273	NaLi	lithium sodium	¹Σ	C_∞v
274	NaLi^-	lithium sodium anion	²Σ	C_∞v
275	NaLi⁺	lithium sodium cation	²Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	LiBe	Lithium Beryllium	²Σ	C_∞v
280	LiMg	Lithium magnesium	²Σ	C_∞v
281	NaBe	Sodium Beryllium	²Σ	C_∞v
282	NaMg	Sodium Magnesium	²Σ	C_∞v
283	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
284	Be₂	Beryllium diatomic	³Π_g	D_∞h
285	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
286	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
287	BeMg	Beryllium Magnesium	¹Σ	C_∞v
288	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
289	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
290	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
303	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
304	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
305	BGa	Boron Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	¹Σ	C_∞v
308	Ga₂	Gallium diatomic	³P_iu
309	HBBH	Diborane(2)	³Σ_G	D_∞h
310	LiBH₄	Lithium borohydride	¹A₁	C_3v
311	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
312	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
313	B₂H₆	Diborane	¹A_g	D_2h
314	B₂H₆⁺	Diborane cation
315	Al₂H₆	dialane	¹A_G	D_2h
316	Ga₂H₆	digallane	¹A_G	D_2h
317	LiC	Lithium Carbide	⁴Σ	C_∞v
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	CaC	Calcium monocarbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC	boron monocarbide	²Π	C_∞v
323	BC^-	boron monocarbide anion	³Π_u	C_∞v
324	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
325	AlC	Aluminum carbide	⁴Σ	C_∞v
326	BSi	Boron silicide	⁴Σ	C_∞v
327	BSi	Boron silicide	²Σ	C_∞v
328	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
329	C₂	Carbon diatomic	³Π_u	D_∞h
330	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
331	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
332	C₂⁺	carbon diatomic cation	²Π	D_∞h
333	SiC	silicon monocarbide	³Σ	C_∞v
334	SiC	silicon monocarbide	¹Σ	C_∞v
335	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
336	SiC⁺	silicon monocarbide cation	²Π	C_∞v
337	Si₂	Silicon diatomic	³Σ_g	D_∞h
338	Si₂	Silicon diatomic	¹Σ_g	D_∞h
339	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
340	Si₂⁺	silcon diatomic cation	²Π	D_∞h
341	GeC	Germanium monocarbide	¹Σ	C_∞v
342	GeC	Germanium monocarbide
343	SiGe	Silicon Germanium
344	Ge₂	Germanium diatomic	³Σ_g	D_∞h
345	C₂H	Ethynyl radical	²Σ	C_∞v
346	C₂H^-	Ethynyl anion	¹Σ	C_∞v
347	C₂H⁺	Ethynyl cation	³Π	C_∞v
348	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
349	C₂H₂	Acetylene	¹Σ_g	D_∞h
350	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
351	C₂H₂⁺	acetylene cation
352	CCH₂	vinylidene	³B₂	C_2v
353	H₂CC^-	vinylidene anion
354	HCCH^-	acetylene anion
355	HCCH^-	acetylene anion
356	Si₂H₂	disilyne
357	Si₂H₂	disilyne
358	Si₂H₂	disilyne
359	Si₂H₂	disilyne
360	CH₃Li	methyl lithium	¹A₁	C_3v
361	CH₂BH	methyleneborane	¹A₁	C_2v
362	C₂H₃	vinyl	²A^'	C_s
363	C₂H₃^-	vinyl anion	¹A^'	C_s
364	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
365	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
366	C₂H₄	Ethylene	¹A_g	D_2h
367	C₂H₄^-	Ethylene anion	²A_g	C_2h
368	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
369	C₂H₄⁺	Ethylene cation	²B₃	D₂
370	CH₃CH	methylmethylene	³A^"	C_s
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	C₂H₆	Ethane	¹A_1g	D_3d
378	C₂H₆	Ethane	¹A₁^'	D_3h
379	C₂H₆⁺	ethane cation	²B_g	C_2h
380	Si₂H₆	disilane	¹E_u	D_3d
381	GeH₃CH₃	methyl germane	¹A₁	C_3v
382	C₂H₇⁺	Ethane, protonated	¹A	C₂
383	LiN	Lithium Nitride	³Σ	C_∞v
384	LiN	Lithium Nitride	¹Σ	C_∞v
385	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
386	LiP	Lithium monophosphide
387	LiP	Lithium monophosphide
388	BeN	Beryllium mononitride	⁴Σ	C_∞v
389	BeN	Beryllium mononitride	²Π	C_∞v
390	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
391	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
392	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
393	MgN	Magnesium Nitride
394	MgN	Magnesium Nitride
395	BN^-	boron nitride anion	²Σ	C_∞v
396	AlN^-	aluminum mononitride anion	²Σ	C_∞v
397	AlN⁺	aluminum mononitride cation	²Π	C_∞v
398	BP	Boron monophosphide	³Π	C_∞v
399	BP	Boron monophosphide	¹Σ	C_∞v
400	AlP	Aluminum monophosphide	³Σ	C_∞v
401	AlP	Aluminum monophosphide	³Π	C_∞v
402	AlP	Aluminum monophosphide	¹Σ	C_∞v
403	GaN	Gallium mononitride	³Π	C_∞v
404	GaN	Gallium mononitride	¹Σ	C_∞v
405	GaP	Gallium monophosphide	³Σ	C_∞v
406	GaP	Gallium monophosphide	¹Σ	C_∞v
407	GaAs	Gallium arsenide	³Π
408	GaAs	Gallium arsenide	¹Σ
409	BN	boron nitride	³Π	C_∞v
410	BN	boron nitride	¹Σ	C_∞v
411	BN⁺	boron nitride cation	²Π	C_∞v
412	AlN	Aluminum nitride	³Π_i	C_∞v
413	AlN	Aluminum nitride	¹Σ	C_∞v
414	CN	Cyano radical	²Σ	C_∞v
415	CN^-	cyanide anion	¹Σ	C_∞v
416	CN⁺	Cyano cation	¹Σ	C_∞v
417	CP^-	carbon monophosphide anion	¹Σ	C_∞v
418	CP⁺	carbon monophosphide cation	³Σ	C_∞v
419	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
420	SiN^-	silicon mononitride anion	¹Σ	C_∞v
421	SiN⁺	silicon mononitride cation	³Π	C_∞v
422	SiP	Silicon monophosphide	²Π	C_∞v
423	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
424	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
425	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
426	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
427	N₂	Nitrogen diatomic
428	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
429	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
430	PN	Phosphorus mononitride	¹Σ	C_∞v
431	PN^-	phosphorus nitride anion	²Π	C_∞v
432	PN⁺	phosphorus nitride cation	²Π	C_∞v
433	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
434	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
435	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
436	AsN	Arsenic mononitride	¹Σ	C_∞v
437	AsP	Arsenic monophosphide	¹Σ	C_∞v
438	As₂	Arsenic diatomic	¹Σ_g	D_∞h
439	HCN	Hydrogen cyanide	¹Σ	C_∞v
440	HCN^-	Hydrogen cyanide anion	²A^'	C_s
441	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
442	HNC⁺	hydrogen isocyanide cation
443	HCP⁺	Phosphaethyne cation
444	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
445	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
446	LiNH₂	lithium amide
447	HBNH	Boranimine	¹Σ	C_∞v
448	CNH₂	Aminomethylidyne radical	²B₂	C_2v
449	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
450	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
451	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
452	HCNH	methyleneazane	²A^'	CS cis
453	HCNH	methyleneazane	²A^'	CS trans
454	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
455	H₂NN	Isodiazene
456	N₂H₂	(E)-diazene	¹A_g	C_2h
457	N₂H₂	(Z)-Diazene	¹A₁	C_2v
458	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
459	CH₂NH	Methanimine	¹A^'	C_s
460	CH₂NH⁺	Methanimine cation
461	CHNH₂	aminomethylene
462	CHNH₂⁺	Aminocarbene cation
463	CH₂PH	Phosphaethene	¹A^'	C_s
464	BH₂NH₂	Boranamine
465	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
466	N₂H₄	Hydrazine	¹A	C₂
467	N₂H₄⁺	hydrazine cation	²A_G	C_2h
468	CH₃NH₂	methyl amine	¹A^'	C_s
469	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
470	SiH₃NH₂	Silane, amino
471	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
472	BH₃PH₃	borane phosphine
473	BH₃NH₃	borane ammonia	¹A₁	C_3v
474	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
475	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
476	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
477	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
478	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
479	N₂H₇⁺	ammonia ammonium dimer
480	LiO	lithium oxide	²Σ	C_∞v
481	LiO^-	lithium oxide anion	³Σ	C_∞v
482	LiO⁺	lithium oxide cation	³Σ	C_∞v
483	LiO⁺	lithium oxide cation	¹Σ	C_∞v
484	LiS	Lithium monosulfide	²Π	C_∞v
485	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
486	NaO	sodium monoxide	²Σ	C_∞v
487	NaO⁺	sodium oxide cation	³Σ	C_∞v
488	NaS	Sodium sulfide	²Π	C_∞v
489	LiSe	Lithium monoselenide
490	BeO	beryllium oxide	¹Σ	C_∞v
491	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
492	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
493	MgO^-	magnesium oxide anion	²Σ	C_∞v
494	MgO⁺	magnesium oxide cation	²Π	C_∞v
495	CaO	Calcium monoxide	¹Σ	C_∞v
496	MgS^-	magnesium sulfide anion	²Σ	C_∞v
497	MgS⁺	magnesium sulfide cation	²Π	C_∞v
498	CaS	Calcium sulfide	¹Σ	C_∞v
499	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
500	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
501	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
502	BO	boron monoxide	²Σ	C_∞v
503	BO^-	boron monoxide anion	¹Σ	C_∞v
504	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
505	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
506	BS^-	boron monosulfide anion	¹Σ	C_∞v
507	BS⁺	boron monosulfide cation	¹Σ	C_∞v
508	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
509	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
510	ScO	Scandium monoxide	²Σ	C_∞v
511	GaO	Gallium monoxide	²Σ	C_∞v
512	GaS	Gallium monosulfide
513	BO⁺	boron monoxide cation	¹Σ	C_∞v
514	CO	Carbon monoxide	¹Σ	C_∞v
515	CO	Carbon monoxide	³Π	C_∞v
516	CO^-	carbon monoxide anion	²Π	C_∞v
517	CO⁺	carbon monoxide cation	²Σ	C_∞v
518	CS	carbon monosulfide	¹Σ	C_∞v
519	CS^-	carbon monosulfide anion	²Π	C_∞v
520	CS⁺	carbon monosulfide cation	²Σ	C_∞v
521	SiO	Silicon monoxide	¹Σ	C_∞v
522	SiO^-	silicon monoxide anion	²Π	C_∞v
523	SiO⁺	silicon monoxide cation	²Σ	C_∞v
524	SiS	silicon monosulfide	¹Σ	C_∞v
525	SiS^-	silicon monosulfide anion	²Π	C_∞v
526	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
527	TiO	Titanium monoxide	³Δ	C_∞v
528	CSe	Carbon monoselenide	¹Σ	C_∞v
529	CSe^-	Carbon monoselenide anion	²Π	C_∞v
530	GeO	Germanium monoxide	¹Σ	C_∞v
531	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
532	GeS	Germanium monosulfide	¹Σ	C_∞v
533	SiSe	Silicon Monoselenide
534	SiSe⁺	Silicon Monoselenide cation
535	GeSe	Germanium monoselenide
536	NO	Nitric oxide	²Π	C_∞v
537	NO^-	nitric oxide anion	³Σ	C_∞v
538	NO^-	nitric oxide anion	¹Δ	C_∞v
539	NO⁺	nitric oxide cation	¹Σ	C_∞v
540	NS	Mononitrogen monosulfide	²Π	C_∞v
541	NS^-	nitrogen sulfide anion	³Σ	C_∞v
542	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
543	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
544	PO	Phosphorus monoxide	²Π	C_∞v
545	PO^-	phosphorus monoxide anion	³Σ	C_∞v
546	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
547	PS	phosphorus sulfide	²Σ	C_∞v
548	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
549	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
550	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
551	VO	Vanadium monoxide	⁴Σ^-
552	AsO	Arsenic monoxide	²Π	C_∞v
553	NSe	Nitrogen monoselenide	²Π	C_∞v
554	AsS	Arsenic monosulfide	²Π	C_∞v
555	PSe	Phosphorus monoselenide	²Π	C_∞v
556	AsSe	Arsenic monoselenide	²Π	C_∞v
557	O₂	Oxygen diatomic	³Σ_g	D_∞h
558	O₂	Oxygen diatomic	¹Δ_g	D_∞h
559	O₂^-	oxygen diatomic anion	²Π	D_∞h
560	O₂^--	dioxygen dianion
561	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
562	SO	Sulfur monoxide	³Σ	C_∞v
563	SO	Sulfur monoxide	¹Σ	C_∞v
564	SO^-	sulfur monoxide anion	²Π	C_∞v
565	SO⁺	sulfur monoxide cation	²Π	C_∞v
566	S₂	Sulfur diatomic	³Σ_g	D_∞h
567	S₂	Sulfur diatomic	¹Σ	D_∞h
568	S₂^-	sulfur diatomic anion	²Π	D_∞h
569	S₂⁺	sulfur diatomic cation	²Π	D_∞h
570	SeO	Selenium monoxide	³Σ	C_∞v
571	SeO	Selenium monoxide	¹?	C_∞v
572	SeO^-	selenium monoxide anion	²Π	C_∞v
573	SeO⁺	selenium monoxide cation	²Π	C_∞v
574	SeS	Selenium monosulfide	³Σ	C_∞v
575	SeS^-	selenium monosulfide anion	²Π	C_∞v
576	Se₂	Selenium diatomic	³Σ_g	D_∞h
577	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
578	Se₂^-	selenium diatomic anion	²Π	D_∞h
579	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
580	LiOH	lithium hydroxide	¹Σ	C_∞v
581	BeOH	beryllium monohydroxide	²A^'	C_s
582	BeOH	beryllium monohydroxide	²Σ	C_∞v
583	HBO	Boron hydride oxide	¹Σ	C_∞v
584	HBS	hydrogen boron sulfide	¹Σ	C_∞v
585	COH	Hydroxymethylidyne
586	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
587	HCO	Formyl radical	²A^'	C_s
588	HCO^-	formyl anion	¹A^'	C_s
589	HCO⁺	Formyl cation	¹Σ	C_∞v
590	HCS	Thioformyl radical	²A^'	C_s
591	HCS^-	Thioformyl anion	¹A^'	C_s
592	HCS⁺	Thioformyl cation	¹Σ	C_∞v
593	HNO	Nitrosyl hydride	¹A^'	C_s
594	HNO^-	Nitrosyl hydride anion	²A^"	C_s
595	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
596	NOH	Hydroxyimidogen	³A^"	C_s
597	NOH⁺	O-protonated nitric oxide	²A^'	C_s
598	HNS	Sulfur imide	¹A^'	C_s
599	HNS^-	Sulfur imide anion	²A	C_s
600	HO₂	Hydroperoxy radical	²A^"	C_s
601	HO₂^-	Hydroperoxy anion	¹A^'	C_s
602	HO₂⁺	Hydroperoxy cation	³A^"	C_s
603	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
604	HSO⁺	Sulfur Monoxide, S-protonated
605	SOH	Sulfur Hydroxide
606	SOH⁺	Sulfur Monoxide, protonated
607	HS₂	Thiosulfeno radical	²A^"	C_s
608	H₂CO	Formaldehyde	¹A₁	C_2v
609	H₂CO^-	formaldehyde anion	²A^'	C_s
610	H₂CO^-	formaldehyde anion
611	H₂CO⁺	formaldehyde cation	²B₂	C_2v
612	HOCH	hydroxycarbene	¹A^'	CS trans
613	HOCH	hydroxycarbene	¹A^'	CS cis
614	H₂CS	Thioformaldehyde	¹A₁	C_2v
615	H₂CS^-	thioformaldehyde anion
616	H₂CS^-	thioformaldehyde anion
617	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
618	H₂CSe	Selenoformaldehyde
619	H₂NO	nitroxide	²B₁	C_2v
620	H₂NO	nitroxide	²A^'	C_s
621	H₂O₂	Hydrogen peroxide	¹A	C₂
622	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
623	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
624	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
625	H₂OO	water oxide
626	HOSH	hydrogen thioperoxide
627	H₂S₂	Disulfane	¹A	C₂
628	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
629	H₂Se₂	hydrogen diselenide
630	CH₂OH	Hydroxymethyl radical	²A	C₁
631	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
632	CH₃O^-	methoxy anion	¹A₁	C_3v
633	CH₃O⁺	Methoxy cation	³A₁	C_3v
634	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
635	NH₂OH	hydroxylamine	¹A^'	C_s
636	NH₂OH⁺	Hydroxylamine cation
637	NH₃O	Ammonia Oxide	¹A₁	C_3v
638	H₂POH	Phosphinous acid	¹A₁^'	CS trans
639	H₂POH	Phosphinous acid	¹A₁^'	CS cis
640	H₃PO	Phosphine oxide	¹A₁	C_3v
641	NH₂SH	Thiohydroxylamine
642	NH₂SH	Thiohydroxylamine
643	NH₃S	sulfidoazane
644	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
645	CH₃OH	Methyl alcohol	¹A^'	C_s
646	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
647	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
648	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
649	CH₃OH⁺	Methyl alcohol cation	²A	C₁
650	CH₃SH	Methanethiol	¹A^'	C_s
651	CH₃SH⁺	Methanethiol cation	²A^"	C_s
652	SiH₃OH	silanol
653	NH₂OH₂⁺	protonated hydroxylamine
654	NH₃OH⁺	N-protonated hydroxylamine
655	H₂OH₂O	water dimer	¹A^'	C_s
656	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
657	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
658	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
659	LiF	lithium fluoride	¹Σ	C_∞v
660	LiCl	lithium chloride	¹Σ	C_∞v
661	LiCl^-	lithium chloride anion	²Σ	C_∞v
662	LiCl⁺	lithium chloride cation	²Π	C_∞v
663	NaF	sodium fluoride	¹Σ	C_∞v
664	NaF^-	sodium fluoride anion	²Σ	C_∞v
665	NaF⁺	sodium fluoride cation	²Σ	C_∞v
666	NaCl	Sodium Chloride	¹Σ	C_∞v
667	NaCl^-	sodium chloride anion	²Σ	C_∞v
668	NaCl⁺	sodium chloride cation	²Π	C_∞v
669	LiBr	Lithium Bromide	¹Σ	C_∞v
670	LiBr^-	lithium bromide anion	²Σ	C_∞v
671	LiBr⁺	lithium bromide cation	²Π	C_∞v
672	NaBr^-	sodium bromide anion	²Σ	C_∞v
673	NaBr⁺	sodium bromide cation	²Π	C_∞v
674	LiF^-	lithium fluoride anion	²Σ	C_∞v
675	LiF⁺	lithium fluoride cation	²Π	C_∞v
676	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
677	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
678	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
679	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
680	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
681	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
682	TiCl	Titanium Monochloride	⁴Σ	C_∞v
683	ZnF	Zinc monofluoride	²Σ	C_∞v
684	CaBr	Calcium monobromide
685	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
686	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
687	BF	Boron monofluoride	¹Σ	C_∞v
688	BF^-	Boron monofluoride anion	²Π	C_∞v
689	BF⁺	Boron monofluoride cation	²Σ	C_∞v
690	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
691	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
692	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
693	BCl^-	boron monochloride anion	²Π	C_∞v
694	BCl⁺	boron monochloride cation	²Σ	C_∞v
695	AlCl	Aluminum monochloride	¹Σ	C_∞v
696	AlCl^-	aluminum monochloride anion	²Π	C_∞v
697	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
698	ScF	Scandium monofluoride	¹Σ	C_∞v
699	BBr	Boron monobromide	¹Σ	C_∞v
700	GaF	Gallium monofluoride	¹Σ	C_∞v
701	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
702	AlBr	Aluminum monobromide
703	GaCl	Gallium monochloride	¹Σ_G	C_∞v
704	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
705	GaBr	Gallium monobromide
706	CF	Fluoromethylidyne	²Π	C_∞v
707	CF^-	carbon monofluoride anion	³Σ	C_∞v
708	CF^-	carbon monofluoride anion	¹Σ	C_∞v
709	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
710	CCl^-	carbon monochloride anion	³Σ	C_∞v
711	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
712	SiF	silicon monofluoride	²Π	C_∞v
713	SiF^-	silicon monofluoride anion	³Σ	C_∞v
714	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
715	SiCl	Clorosilylidyne	²Π	C_∞v
716	SiCl^-	silicon monochloride anion	³Σ	C_∞v
717	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
718	CBr	Carbon monobromide	²Π	C_∞v
719	GeF	Germanium monofluoride	²Π	C_∞v
720	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
721	GeCl	Germanium monochloride	²Π	C_∞v
722	GeCl⁺	Germanium monochloride cation
723	SiBr	Silicon monobromide	²Π	C_∞v
724	SiBr⁺	Silicon monobromide cation
725	NF	nitrogen fluoride	¹Σ	C_∞v
726	NF^-	nitrogen monofluorine anion	²Π	C_∞v
727	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
728	NCl	nitrogen monochloride	³Σ	C_∞v
729	NCl	nitrogen monochloride	¹Σ	C_∞v
730	NCl^-	nitrogen monochloride anion	²Π	C_∞v
731	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
732	PF	phosphorus monofluoride	¹Δ	C_∞v
733	PF^-	phosphorus monofluoride anion	²Π	C_∞v
734	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
735	PCl	phosphorus chloride	¹Σ	C_∞v
736	PCl^-	phosphorus monochloride anion	²Π	C_∞v
737	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
738	AsF	Arsenic monofluoride	³Σ	C_∞v
739	AsF	Arsenic monofluoride	¹Δ	C_∞v
740	NBr	nitrogen monobromide	³Σ^-	C_∞v
741	AsCl	Arsenic monochloride	³Σ	C_∞v
742	PBr	Phosphorus monobromide
743	FO	Oxygen monofluoride	²Π	C_∞v
744	FO^-	flourine oxide anion	¹Σ	C_∞v
745	FO⁺	fluorine monoxide cation	³Σ	C_∞v
746	ClO	Monochlorine monoxide	²Π	C_∞v
747	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
748	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
749	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
750	SF	Monosulfur monofluoride	²Π	C_∞v
751	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
752	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
753	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
754	SCl	sulfur monochloride	²Π	C_∞v
755	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
756	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
757	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
758	BrO	Bromine monoxide	²Π	C_∞v
759	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
760	BrO⁺	Bromine monoxide cation
761	SeF	Selenium monofluoride	²Π	C_∞v
762	SBr	Sulfur monobromide radical
763	SBr⁺	Sulfur monobromide cation
764	SeCl	Selenium monochloride	²Π	C_∞v
765	SeBr	Selenium monobromide
766	BrCl	Bromine monochloride	¹Σ	C_∞v
767	F₂	Fluorine diatomic	¹Σ_g	D_∞h
768	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
769	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
770	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
771	ClF^-	clorine monofluoride anion	²Σ	C_∞v
772	ClF⁺	clorine monofluoride cation	²Π	C_∞v
773	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
774	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
775	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
776	BrF	Bromine monofluoride	¹Σ	C_∞v
777	BrF^-	bromine fluoride anion	²Σ	C_∞v
778	BrF⁺	bromine fluoride cation	²Π	C_∞v
779	BrCl^-	bromine chloride anion	²Σ	C_∞v
780	BrCl⁺	bromine chloride cation	²Π	C_∞v
781	Br₂	Bromine diatomic	¹Σ_g	D_∞h
782	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
783	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
784	HCF	Fluoromethylene	¹A^'	C_s
785	HCF	Fluoromethylene	³A^"	C_s
786	HCCl	Chloromethylene	¹A^'	C_s
787	HCCl	Chloromethylene	³A^"	C_s
788	HSiF	fluorosilylene
789	HSiCl	Chlorosilylene
790	HSiBr	monobromosilylene
791	CHBr	bromomethylene	¹A^'	C_s
792	CHBr	bromomethylene	³A^"	C_s
793	HOF	Hypofluorous acid	¹A^'	C_s
794	HOCl	hypochlorous acid	¹A^'	C_s
795	HOCl⁺	hypochlorous acid cation
796	HOBr	Hypobromous acid	¹A^'	C_s
797	HOBr⁺	Hypobromous acid cation	²A^"	C_s
798	F₂H⁺	Fluorine, protonated	¹A^'	C_s
799	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
800	ClFH⁺	Chlorine fluoride, F-protonated
801	FClH⁺	Chlorine fluoride, Cl-protonated
802	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
803	CH₂Br	bromomethyl radical	²A^'	C_s
804	CH₂Br	bromomethyl radical
805	CH₂F	fluoromethyl radical	²A	C_s
806	CH₂F⁺	fluoromethyl cation
807	CH₂Cl⁺	chloromethyl cation
808	CH₂Cl	chloromethyl radical	²A^'	C_s
809	CH₂Cl	chloromethyl radical	²B₁	C_2v
810	NH₂F	monofluoroamine	¹A^'	C_s
811	NH₂Cl	chloramine	¹A^'	C_s
812	CH₃F⁺	methyl fluoride cation
813	CD₃F	methylfluoride-d3	¹A₁	C_3v
814	CH₃F	Methyl fluoride	¹A₁	C_3v
815	CD₃Cl	methyl chloride d3	¹A₁	C_3v
816	CH₃Cl	Methyl chloride	¹A₁	C_3v
817	CH₃Cl⁺	Methyl chloride cation
818	SiH₃F	monofluorosilane	¹A₁	C_3v
819	SiH₃Cl	chlorosilane	¹A₁	C₁
820	CH₃Br	methyl bromide	¹A₁	C_3v
821	GeH₃F	monofluorogermane
822	GeH₃Cl	monochlorogermane
823	SiH₃Br	bromosilane	¹A₁	C_3v
824	NH₃Cl⁺	protonated monochloroammonia
825	CH₃ClH⁺	methyl chloride, protonated
826	NH₄Cl	Ammonium chloride
827	LiNe⁺	Lithium Neon cation
828	Ne₂	Neon diatomic	¹Σ_g	D_∞h
829	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
830	Ar₂	Argon diatomic	¹S_g	D_∞h
831	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
832	Li₃	Lithium trimer	²B₂	C_2v
833	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
834	C₃	carbon trimer	¹Σ_g	D_∞h
835	C₃	carbon trimer	¹A₁	C_2v
836	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
837	SiC₂	Silicon dicarbide
838	C₃H₃	cyclopropenyl radical	²A^'	C_s
839	C₃H₃^-	Propargyl anion	¹A^'	C_s
840	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
841	C₃H₄	cyclopropene	¹A₁	C_2v
842	CH₂CCH₂	allene	¹A₁	D_2d
843	CH₃CCH	propyne	¹A^'	C_3v
844	C₃H₅	Allyl radical	²A₂	C_2v
845	C₃H₅	Allyl radical	²A^"	C_s
846	C₃H₅⁺	Allyl cation	¹A₁	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	³A^"	C_s
874	HCCN	cyanomethylene	³Σ	C_∞v
875	HCCN	cyanomethylene
876	HN₃	hydrogen azide	¹A^'	C_s
877	HN₃⁺	Hydrazoic acid cation
878	HNCNH	diiminomethane	¹A	C₂
879	NH₂CN	cyanamide	¹A₁	C_2v
880	HNNNH⁺	1,2-Triazadienium
881	NH₂NN⁺	hydrazoic acid, protonated
882	CH₃CN	Acetonitrile	¹A₁	C_3v
883	CH₃CN^-	acetonitrile anion	²E	C_3v
884	CH₃CN^-	acetonitrile anion	²A^'	C_s
885	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
886	CHNCH₂	2H-Azirine
887	CHNHCH	1H-Azirine
888	H₂CCNH	Ethenimine
889	H₂CNCH	methyleneaminomethylene
890	HCCNH₂	Ethynamine
891	HCNCH₂⁺	2H-Azirine cation
892	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
893	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
894	NH₂CNH⁺	cyanamide, cn protonated
895	NH₃CN⁺	cyanamide, amine protonated
896	CH₂CHNH	vinylazine	²A^"	CS cis
897	CH₂CHNH	vinylazine	²A^"	CS trans
898	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
899	CH₃CHNH	ethanimine	¹A^'	CS NH down
900	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
901	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
902	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
903	CH₃CH₂NH₂	Ethylamine
904	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
905	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
906	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
907	Li₂O	dilithium oxide	¹Σ_g	D_∞h
908	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
909	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
910	Li₂S	dilithium sulfide	¹A₁	C_2v
911	Na₂O	disodium monoxide	¹Σ_g	Linear
912	Na₂S	Sodium sulfide
913	Na₂S	Sodium sulfide
914	LiO₂	Lithium dioxide
915	NaO₂	Sodium superoxide
916	CCO	Dicarbon monoxide	³Σ	C_∞v
917	CCO	Dicarbon monoxide	¹Π	C_∞v
918	NCO	isocyanato radical	²Π	C_∞v
919	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
920	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
921	N₂O	Nitrous oxide	¹Σ	C_∞v
922	N₂O^-	Nitrous oxide anion	²A^'	C_s
923	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
924	NNS	Nitrogen sulfide	¹Σ	C_∞v
925	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
926	CO₂	Carbon dioxide	¹Σ_g	D_∞h
927	CO₂^-	Carbon dioxide anion	²A₁	C_2v
928	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
929	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
930	OCS	Carbonyl sulfide	¹Σ	C_∞v
931	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
932	CS₂	Carbon disulfide	¹Σ_g	D_∞h
933	CS₂^-	Carbon disulfide anion	²A₁	C_2v
934	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
935	TiO₂	Titanium dioxide	¹A₁	C_2v
936	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
937	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
938	OCSe	Carbonyl selenide	¹Σ	C_∞v
939	SCSe	Carbon sulfide selenide
940	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
941	CSe₂	Carbon diselenide	¹A₁	D_∞h
942	NO₂	Nitrogen dioxide	²A₁	C_2v
943	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
944	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
945	NSO	sulfinyl amidogen
946	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
947	SNO	Nitrogen oxide sulfide
948	AsO₂	Aresenic dioxide	²A₁	C_2v
949	O₃	Ozone	¹A₁	C_s
950	O₃^-	Ozone anion	²B₁	C_2v
951	O₃⁺	Ozone cation	²A₁	C_2v
952	SO₂	Sulfur dioxide	¹A₁	C_2v
953	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
954	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
955	SSO	Disulfur monoxide	¹A^'	C_s
956	S₃	Sulfur trimer	¹A₁	C_2v
957	S₃	Sulfur trimer
958	S₃^-	Sulfur trimer anion	²B₁	C_2v
959	S₃⁺	Sulfur trimer cation	²B₂	C_2v
960	SeO₂	Selenium dioxide	¹A₁	C_2v
961	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
962	HCCO	ketenyl radical	²Π	C_∞v
963	HCCO	ketenyl radical	²A^"	C_s
964	HCNO	fulminic acid	¹Σ	C_∞v
965	HCNO	fulminic acid	¹A^'	C_s
966	HNCS	Isothiocyanic acid
967	HNCS	Isothiocyanic acid
968	HSCN	thiocyanic acid	¹A^'	C_s
969	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
970	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
971	HCOO	formate neutral radical	²A^'	C_s
972	HOCO	Hydrocarboxyl radical	¹A^'	cis
973	HOCO	Hydrocarboxyl radical	¹A^'	trans
974	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
975	HNO₂⁺	nitrous acid cation	²A^'	C_s
976	O₃H⁺	protonated ozone	¹A^'	C_s
977	O₃H⁺	protonated ozone
978	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
979	C₂H₂O	Oxirene	¹A₁	C_2v
980	CH₂CO	Ketene	¹A₁	C_2v
981	CH₂CO⁺	Ketene cation	²B₁	C_2v
982	HCCOH	ethynol	¹A^'	C_s
983	CH₂CS	Thioketene
984	Be(OH)₂	Beryllium hydroxide
985	Be(OH)₂	Beryllium hydroxide
986	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
987	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
988	NH₂NO	Nitrosamide	¹A	C₁
989	H₂COO	Dioxymethyl radical	²A^'	C_s
990	H₂COO⁺	dioxymethyl cation	²A^'	C_s
991	HCOOH	Formic acid	¹A^'	C_s
992	HCOOH	Formic acid
993	H₂O₃	Hydrogen trioxide	¹A	C₂
994	HSSSH	trisulfane	¹A	C₂
995	HSSSH	trisulfane	¹A^'	C_s
996	NaOCH₃	Sodium methoxide	¹A₁	C_3v
997	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
998	BH₃CO	Borane carbonyl	¹A₁	C_3v
999	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1000	CH₂COH⁺	ketene, protonated
1001	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1002	CH₂NOH	formaldoxime	¹A^'	C_s
1003	CH₃NO	nitrosomethane	¹A^'	C_s
1004	CHONH₂	formamide	¹A^'	Planar
1005	CHONH₂	formamide	¹A	Non-Planar
1006	CNOH₃	1,2-oxaziridine	¹A	C₁
1007	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1008	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1009	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1010	CHSNH₂	thioformamide
1011	NHCHSH	Methanimidothioic acid
1012	CH₂OOH	CH2OOH radical	²A	C₁
1013	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1014	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1015	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1016	C₂H₄O⁺	ethylene oxide cation
1017	CH₃CHO	Acetaldehyde	¹A^'	C_s
1018	CH₃CHO⁺	acetaldehyde cation
1019	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1020	C₂H₄S	Thiirane	¹A₁	C_2v
1021	CH₂CHSH	Ethenethiol
1022	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1023	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1024	NH₂CHOH⁺	Formamide, O-protonated
1025	CH₂(OH)₂	methanediol	¹A	C₂
1026	CH₃SSH	Hydrogen methyl disulfide
1027	HSCH₂SH	Methanedithiol
1028	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1029	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1030	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1031	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1032	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1033	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1034	CH₃OCH₂	methoxymethyl radical	²A	C₁
1035	NH₂CH₂OH	aminomethanol
1036	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1037	CH₃CH₂SH	ethanethiol	¹A	C₁
1038	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1039	CH₃SCH₃⁺	dimethyl sulfide cation
1040	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1041	CuF₂	Copper difluoride	²Π_g	D_∞h
1042	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1043	BrCN	Cyanogen bromide	¹Σ	C_∞v
1044	FBO	Boron monofluoride monoxide
1045	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1046	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1047	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1048	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1049	BeBr₂	Beryllium bromide
1050	CaBr₂	Calcium dibromide
1051	FCO	Carbonyl fluoride	²A^'	C_s
1052	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1053	ClCO	carbonyl monochloride	²A^'	C_s
1054	BF₂	Boron difluoride radical	²A₁	C_2v
1055	FNO	Nitrosyl fluoride	¹A^'	C_s
1056	ClNO	Nitrosyl chloride	¹A^'	C_s
1057	FNS	Thionitrosyl fluoride	¹A^'	C_s
1058	FSN	Thiazyl fluoride	¹A^'	C_s
1059	OPCl	Phosphorus oxychloride
1060	BrNO	Nitrosyl bromide	¹A^'	C_s
1061	CF₂	Difluoromethylene	¹A₁	D_∞h
1062	CF₂	Difluoromethylene	³B₁	C_2v
1063	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1064	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1065	CFCl	chlorofluoromethylene	¹A^'	C_s
1066	SiF₂	Silicon difluoride	¹A₁	C_2v
1067	SiF₂	Silicon difluoride	³B₁	C_2v
1068	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1069	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1070	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1071	GeF₂	Germanium difluoride	¹A₁	C_2v
1072	GeCl₂	Germanium dichloride	¹A₁	C_2v
1073	CBr₂	dibromomethylene	¹A₁	C_2v
1074	CBr₂	dibromomethylene	³B₁	C_2v
1075	FOO⁺	Fluorine dioxide cation
1076	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1077	OClO	Chlorine dioxide	²B₁	D_∞h
1078	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1079	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1080	ClSO	Sulfur chloride oxide	²A^"	C_s
1081	BrOO	Bromine dioxide
1082	OBrO	Bromine dioxide radical	²B₁	C_2v
1083	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1084	PF₂	Phosphorus difluoride
1085	PF₂⁺	Phosphorus difluoride cation
1086	FClO	chlorosyl fluoride	¹A^'	C_s
1087	ClOF	Chlorine hypofluorite	¹A^'	C_s
1088	SF₂	sulfur difluoride	¹A₁	C_2v
1089	SF₂^-	sulfur difluoride anion	²A^'	C_s
1090	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1091	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1092	SCl₂	Sulfur dichloride	¹A₁	C_2v
1093	SeF₂	Selenium difluoride
1094	BrOCl	Bromine hypochlorite	¹A^'	C_s
1095	SeCl₂	Selenium Dichloride
1096	SBr₂	Sulfur dibromide
1097	SeBr₂	Selenium dibromide
1098	BrOBr	Bromine oxide	¹A₁	C_2v
1099	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1100	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1101	Br₃^-	tribromide anion
1102	SFCl	Sulfur chloride fluoride
1103	HCCF	Fluoroacetylene	¹Σ	C_∞v
1104	HCCCl	Chloroacetylene	¹Σ	C_∞v
1105	HCCBr	bromoacetylene	¹Σ	C_∞v
1106	HFCO⁺	formyl fluoride cation	²A^'	C_s
1107	COHCl	Formyl chloride	¹A^'	C_s
1108	COHBr	Formyl bromide	¹A^'	C_s
1109	CHCl₂	dichloromethyl radical	²B₁	C_2v
1110	CHCl₂	dichloromethyl radical	²A^'	C_s
1111	CHF₂	difluoromethyl radical	²A	C_s
1112	CHF₂⁺	difluoromethyl cation
1113	CHFCl	Chlorofluoromethyl radical
1114	CHFCl⁺	Chlorofluoromethyl cation
1115	CHCl₂⁺	dichloromethyl cation
1116	CHBr₂	dibromomethyl radical
1117	HOClO	Chlorous acid	¹A	C₁
1118	NHF₂	difluoramine
1119	NHCl₂	dichloroamine
1120	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1121	SiH₂F₂	difluorosilane
1122	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1123	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1124	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1125	CH₂Br₂	dibromomethane	¹A₁	C_2v
1126	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1127	CH₃MgBr	Methyl Magnesium Bromide
1128	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1129	CH₂FOH	fluoromethanol
1130	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1131	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1132	CHClCH₃	1-chloroethyl radical	²A	C₁
1133	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1134	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1135	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1136	C₄	Carbon tetramer	³Σ_g	D_∞h
1137	C₄	Carbon tetramer
1138	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1139	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1140	C₄H₄	cyclobutadiene	¹A_g	D_2h
1141	C₄H₄	Tetrahedrane
1142	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1143	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1144	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1145	C₄H₈	methylcyclopropane	¹A^'	C_s
1146	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1147	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1148	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1149	Li₃N	trilithium nitride	¹A^'	D_3h
1150	Li₃N	trilithium nitride	¹A₁	C_3v
1151	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1152	As₄	Arsenic tetramer	¹A₁	T_d
1153	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1154	H₂CNCN	cyanamide, methylene
1155	HNCCNH	Ethenediimine
1156	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1157	CH₃N₃	methyl azide	¹A^'	C_s
1158	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1159	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1160	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1161	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1162	CH₅N₃	Guanidine	¹A	C₁
1163	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1164	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1165	H₂NCHCHNH₂	diaminoethylene
1166	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1167	CH₆N₃⁺	guanidinium	¹A₁	D₃
1168	CH₇N₃	triaminomethane
1169	C₄H₈	cyclobutane	¹A₁	D_2d
1170	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1171	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1172	N(SiH₃)₃	trisilylamine
1173	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1174	(CH₃)₃NH⁺	protonated trimethyl amine
1175	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1176	Na₂O₂	disodium dioxide
1177	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1178	ONNO	NO dimer	¹A_g	trans C2H
1179	ONNO	NO dimer	¹A₁	cis C2V
1180	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1181	CS₃^--	Carbonotrithioate
1182	NO₃^-	nitrate anion	¹A₁^'	D_3h
1183	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1184	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1185	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1186	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1187	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1188	SO₃^--	Sulfate dianion
1189	SeO₃	selenium trioxide	¹A₁^'	D_3h
1190	S₄	Sulfur tetramer
1191	S₄	Sulfur tetramer
1192	S₄	Sulfur tetramer
1193	HCO₃^-	bicarbonate anion
1194	HNO₃	Nitric acid	¹A^'	C_s
1195	NH₂NO₂	nitramide	¹A^'	C_s
1196	C₃H₂O	Propadienal
1197	C₃H₂O	Propadienal
1198	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1199	H₂CO₃	Carbonic acid	¹A₁	C_2v
1200	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1201	H₂SO₃	Sulfurous acid	¹A^'	C_s
1202	C₂H₃NO	Nitrosoethylene
1203	CH₃NCO	methylisocyante
1204	HOCH₂CN	cyanomethanol
1205	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1206	NH₂COOH	Carbamic acid	¹A^'	C_s
1207	NH₂COOH	Carbamic acid	¹A	C₁
1208	H₃AlO₃	Aluminum hydroxide
1209	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1210	CH₂CHCHO	Acrolein	¹A^'	C_s
1211	CH₂CHCHO	Acrolein
1212	NH₂CONH₂	Urea	¹A	C₂
1213	NH₂CONH₂	Urea	¹A^'	C_s
1214	NH₂CONH₂	Urea	¹A₁	C_2v
1215	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1216	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1217	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1218	CH₂C(OH)NH₂	1-amino vinyl alchohol
1219	CH₃C(OH)=NH	Ethaninidic acid
1220	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1221	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1222	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1223	CH₃CSNH₂	Ethanethioamide
1224	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1225	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1226	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1227	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1228	C₃H₅OH	Cyclopropanol	¹A	C₁
1229	C₃H₆O	2-Propen-1-ol	¹A	C₁
1230	C₃H₆O	Acetone enol	¹A^'	C_s
1231	C₃H₆O	Oxetane	¹A₁	C_2v
1232	C₃H₆O	Oxetane	¹A^'	C_s
1233	CH₃CH₂CHO	Propanal	¹A^'	C_s
1234	CH₃COCH₃^-	acetone anion	²A^'	C_s
1235	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1236	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1237	C₃H₇OH	1-Propanol
1238	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1239	Li₂F₂	Lithium fluoride dimer
1240	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1241	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1242	FNO₂	Nitryl fluoride	¹A₁	C_2v
1243	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1244	ClONO	chlorine nitrite	¹A^'	CS cis
1245	BrONO	Bromine nitrite	¹A^'	CS trans
1246	CF₂O	Carbonic difluoride	¹A₁	C_2v
1247	CF₂O⁺	Carbonic difluoride cation
1248	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1249	Cl₂CS	Thiophosgene	¹A₁	C_2v
1250	COBr₂	Carbonic dibromide	¹A₁	C_2v
1251	BF₃	Borane, trifluoro-	¹A^'	D_3h
1252	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1253	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1254	BF₃⁺	boron trifluoride cation
1255	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1256	BClF₂	Chlorodifluoroborane
1257	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1258	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1259	BCl₃⁺	Boron Trichloride cation
1260	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1261	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1262	BBr₃	Boron tribromide	¹A₁^'	D_3h
1263	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1264	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1265	CF₂Cl	difluorochloromethyl radical
1266	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1267	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1268	CFCl₂	dichlorofluoromethyl radical
1269	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1270	CBr₃	tribromomethyl radical
1271	FOOF	Perfluoroperoxide	¹A	C₂
1272	ClO₂F	Chloryl fluoride	¹A^'	C_s
1273	F₂SO	Thionyl Fluoride	¹A^'	C_s
1274	ClOOCl	Dichlorine dioxide	¹A	C₂
1275	SOCl₂	thionyl chloride	¹A^'	C_s
1276	SSCl₂	Thiothionyl chloride
1277	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1278	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1279	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1280	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1281	NCl₃	nitrogen trichloride	¹A₁	C_3v
1282	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1283	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1284	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1285	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1286	SF₃	Sulfur trifluoride	²A^'	C_s
1287	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1288	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1289	HClO₃	Chloric Acid	¹A^'	C_s
1290	HClO₃	Chloric Acid	¹A	C₁
1291	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1292	SiHF₃	trifluorosilane
1293	CDCl₃	trichloromethane-d	¹A₁	C_3v
1294	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1295	CHFClBr	fluorochlorobromomethane	¹A	C₁
1296	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1297	CHBr₂F	dibromofluoromethane
1298	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1299	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1300	AsF₃H⁺	Arsenic trifluoride, protonated
1301	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1302	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1303	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1304	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1305	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1306	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1307	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1308	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1309	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1310	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1311	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1312	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1313	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1314	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1315	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1316	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1317	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1318	CH₂CHCH₂F	Allyl Fluoride
1319	CH₂CHCH₂F	Allyl Fluoride
1320	CH₃CHCHF	trans-1-Fluoro-1-propene
1321	CH₂FCH₂OH	2-fluoroethanol
1322	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1323	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1324	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1325	CH₂FCH₂CH₃	1-Fluoropropane
1326	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1327	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1328	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1329	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1330	B₅H₉	pentaborane9
1331	C₅H₄	pentatetraene
1332	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1333	C₅H₆	Propellane	¹A₁	D_3h
1334	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1335	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1336	C₅H₈	Bicyclo[1.1.1]pentane
1337	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1338	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1339	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1340	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1341	C₄H₄N	pyrrolide radical	²A₂	C_2v
1342	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1343	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1344	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1345	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1346	C₄H₅N	Pyrrole	¹A₁	C_2v
1347	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1348	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1349	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1350	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1351	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1352	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1353	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1354	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1355	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1356	B₂O₃	diboron trioxide
1357	B₂O₃	diboron trioxide
1358	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1359	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1360	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1361	HOONO₂	peroxy nitric acid	¹A	C₁
1362	HSO₄^-	bisulfate anion	¹A^'	C_s
1363	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1364	CHOOCHO	diformyl ether
1365	H₂SO₄	Sulfuric acid	¹A	C₁
1366	H₂SeO₄	Selenic acid	¹A	C₂
1367	C₃H₃NO	Isoxazole	¹A^'	C_s
1368	C₃H₃NO	Oxazole	¹A^'	C_s
1369	C₃H₃NS	Thiazole
1370	H₃PO₄	Phosphoric Acid	¹A	C₃
1371	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1372	C₄H₄Se	selenophene
1373	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1374	HOCHCCHOH	allenediol	¹A	C₂
1375	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1376	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1377	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1378	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1379	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1380	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1381	CH₂CHSCHCH₂	Divinyl sulfide
1382	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1383	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1384	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1385	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1386	C₄H₁₀O	1-Butanol	¹A^'	C_s
1387	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1388	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1389	C₄H₉SH	1-Butanethiol
1390	ClONO₂	Chlorine nitrate	¹A^'	C_s
1391	BrONO₂	Bromine nitrate	¹A^'	C_s
1392	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1393	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1394	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1395	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1396	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1397	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1398	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1399	CBrCl₂F	bromodichlorofluoromethane
1400	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1401	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1402	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1403	CBr₂ClF	dibromochlorofluoromethane
1404	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1405	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1406	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1407	CBr₄	Carbon tetrabromide	¹A₁	T_d
1408	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1409	GeBr₄	Germanium tetrabromide
1410	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1411	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1412	SeF₄	Selenium tetrafluoride
1413	SCl₄	Sulfur tetrachloride
1414	HClO₄	perchloric acid	¹A	C_s
1415	CF₃OH	trifluoromethanol	¹A^'	C_s
1416	CH₂ClCCCl	1,3-dichloropropyne
1417	CHCl₂CCH	3,3-dichloropropyne
1418	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1419	CHCl₂CHO	dichloroacetaldehyde
1420	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1421	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1422	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1423	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1424	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1425	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1426	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1427	CH₂FCH₂CH₂F	1,3-difluoropropane
1428	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1429	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1430	C₂H₂N₂O	Furazan
1431	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1432	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1433	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1434	C₆H₅^-	phenyl anion	¹A₁	C_2v
1435	C₆H₆	Prismane
1436	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1437	C₆H₆	Benzvalene	¹A₁	C_2v
1438	C₆H₆	Dewar Benzene
1439	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1440	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1441	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1442	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1443	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1444	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1445	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1446	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1447	C₆H₁₂	hex-1-ene	¹A^'	C_s
1448	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1449	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1450	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1451	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1452	C₂O₄^--	oxalate anion	¹A₁	D_2d
1453	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1454	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1455	C₃H₂O₃	vinylene carbonate
1456	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1457	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1458	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1459	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1460	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1461	C₅H₆O	2H-Pyran
1462	C₅H₆O	3-Methylfuran	¹A^'	C_s
1463	C₅H₆O	Pentadienal
1464	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1465	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1466	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1467	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1468	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1469	C₅H₈O	Cyclopentanone	¹A	C₂
1470	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1471	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1472	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1473	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1474	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1475	C₄F₂	difluorobutadiyne
1476	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1477	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1478	C₂ClF₃	Ethene, chlorotrifluoro-
1479	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1480	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1481	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1482	C₂Br₄	tetrabromoethene
1483	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1484	SiF₅^-	silicon pentafluoride anion
1485	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1486	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1487	SF₅	Sulfur pentafluoride	²A₁	C_4v
1488	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1489	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1490	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1491	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1492	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1493	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1494	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1495	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1496	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1497	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1498	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1499	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1500	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1501	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1502	C₄H₈O₂	Butanoic acid	¹A	C₁
1503	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1504	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1505	CH(CN)₃	tricyanomethane
1506	HN=C=C(CN)₂	Dicyanoketenimine
1507	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1508	C₅H₈O₂	Acetylacetone	¹A	C₂
1509	C₇H₁₀	Norbornene
1510	F₂CCCF₂	tetrafluoroallene
1511	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1512	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1513	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1514	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1515	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1516	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1517	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1518	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1519	C₈H₆	Calicene	¹A₁	C_2v
1520	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1521	S₄N₄	Tetrasulfur tetranitride
1522	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1523	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1524	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1525	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1526	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1527	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1528	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1529	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1530	C₆H₄Cl₂	1,4-dichlorobenzene
1531	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1532	C₉H₂₀	Nonane	¹A₁	C_2v
1533	C(CN)₄	tetracyanomethane	¹A₁	T_d
1534	CH₃COC₆H₅	acetophenone	¹A	C₁
1535	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1536	C₃F₆	hexafluoropropene
1537	C₈H₁₈O	1-Octanol
1538	C₁₀H₈	naphthalene	¹A_g	D_2h
1539	C₁₀H₁₀	bullvalene
1540	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1541	C₁₂H₈	biphenylene	¹A_g	D_2h
1542	S₂F₁₀	disulphur decafluoride
1543	C₆H₅COC₆H₅	benzophenone	¹A	C₂

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Na⁺	Sodium atom cation	na+
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Be^-	Beryllium atom anion	be-
15	Ca^-	Calcium atom anion	ca-
16	Ca⁺	Calcium atom cation	ca+
17	Zn	Zinc atom	zn
18	Zn^-	Zinc atom anion	zn-
19	Zn⁺	Zinc atom cation	zn+
20	ZnH	Zinc monohydride	znh
21	CaH₂	Calcium Hydride	cah2
22	ZnH₂	Zinc hydride	znh2
23	B^-	Boron atom anion	b-
24	AlH₄^-	Aluminum tetrahydride anion	alh4-
25	C^-	Carbon atom anion	c-
26	Ti	Titanium atom	ti
27	Ti^-	Titanium atom anion	ti-
28	Ti⁺	Titanium atom cation	ti+
29	Sn	Tin atom	sn
30	Sn⁺	Tin cation	sn+
31	SiH₄⁺	Silane cation	sih4+
32	SnH₄	Stannane	snh4
33	Sb	Antimony atom	sb
34	SbH	Antimony monohydride	sbh
35	SbH₃	Stibine	sbh3
36	Cr	Chromium atom	cr
37	Te	Tellurium atom	te
38	Te⁺	Tellurium atom cation	te+
39	CrH	Chromium hydride	crh
40	TeH	Telluryl radical	teh
41	H₂Te	Hydrogen Telluride	h2te
42	Mn	Manganese atom	mn
43	I	Iodine atom	iodine
44	I^-	Iodine atom anion	iodine-
45	I⁺	Iodine atom cation	iodine+
46	HI	Hydrogen iodide	hi
47	HI⁺	Hydrogen iodide cation	hi+
48	H₂F⁺	dihydrogen fluoride cation	h2f+
49	H₂I⁺	Iodonium	h2i+
50	Fe	Iron atom	fe
51	Xe	Xenon atom	xe
52	XeH⁺	Xenon, protonated	xeh+
53	Co	Cobalt atom	cobalt
54	Ni	Nickel atom	ni
55	Li₂⁺	lithium diatomic cation	li2+
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	BC⁺	boron monocarbide cation	bc+
63	ZnCH₂	Zinc methylene	znch2
64	CCH₂	vinylidene	vinylidene
65	CuCH₃	monomethyl copper	cuch3
66	ZnCH₃	Zinc monomethyl	znch3
67	CH₂SiH₂	silaethylene	ch2sih2
68	C₂H₅⁺	Ethyl cation	c2h5+
69	CH₃SiH₃	methyl silane	ch3sih3
70	CP	Carbon monophosphide	cp
71	SiN	Silicon nitride	sin
72	TiN	Titanium mononitride	tin
73	SbN	Antimony nitride	sbn
74	HNB	hydrogen nitrogen boron	hnb
75	HNC	hydrogen isocyanide	hnc
76	HCP	Phosphaethyne	hcp
77	NNH	Dinitrogen monohydride	nnh
78	HPO	Hydrogen phosphorus oxide	hpo
79	P₂H₄	Diphosphine	p2h4
80	CH₃PH₂	Methyl phosphine	ch3ph2
81	LiO^-	lithium oxide anion	lio-
82	NaO^-	sodium oxide anion	nao-
83	KO	Potassium monoxide	ko
84	KO⁺	Potassium monoxide cation	ko+
85	CuO	Copper Monoxide	cuo
86	BeS	beryllium sulfide	bes
87	MgO	magnesium oxide	mgo
88	MgS	magnesium sulfide	mgs
89	ZnO	zinc monoxide	zno
90	AlO	Aluminum monoxide	alo
91	BS	boron sulfide	bs
92	AlS	Aluminum sulfide	als
93	CSe⁺	Carbon monoselenide cation	cse+
94	SeS⁺	selenium monosulfide cation	ses+
95	TeO	Tellurium monoxide	teo
96	Te₂	Tellurium diatomic	te2
97	NaOH	sodium hydroxide	naoh
98	KOH	Potassium hydroxide	koh
99	MgOH	magnesium hydroxide	mgoh
100	CaOH	Calcium monohydroxide	caoh
101	CH₃O	Methoxy radical	ch3o
102	CH₃S	thiomethoxy	ch3s
103	CH₃SeH	Methane selenol	ch3seh
104	H₂ONH₃	Water Ammonia Dimer	h2onh3
105	KF	Potassium Fluoride	kf
106	KCl	Potassium Chloride	kcl
107	CuF	Copper monofluoride	cuf
108	CuCl	Copper monochloride	cucl
109	NaBr	Sodium Bromide	nabr
110	KBr	Potassium Bromide	kbr
111	LiI	Lithium Iodide	lii
112	NaI	Sodium Iodide	nai
113	KI	Potassium Iodide	ki
114	BeF	Beryllium monofluoride	bef
115	BeCl	beryllium monochloride	becl
116	MgF	Magnesium monofluoride	mgf
117	CaF	Calcium monofluoride	caf
118	MgCl	magnesium monochloride	mgcl
119	CaCl	calcium monochloride	cacl
120	ZnF^-	Zinc monofluoride anion	znf-
121	ZnF⁺	Zinc monofluoride cation	znf+
122	ZnCl	Zinc monochloride	zncl
123	BCl	boron monochloride	bcl
124	AlI	Aluminum monoiodide	ali
125	CCl	carbon monochloride	ccl
126	NF	nitrogen fluoride	nf
127	PF	phosphorus monofluoride	pf
128	PCl	phosphorus chloride	pcl
129	SbF	Antimony monofluoride	sbf
130	SbCl	Antimony monochloride	sbcl
131	IO	Iodine monoxide	io
132	IF	Iodine monofluoride	if
133	ICl	Iodine monochloride	icl
134	IBr	Iodine monobromide	ibr
135	I₂	Iodine diatomic	i2
136	I₂⁺	Iodine diatomic cation	i2+
137	DOCl	Hypochlorous acid-d	docl
138	HOI	Hypoiodous acid	hoi
139	FHF	Hydrogen difluoride	fhf
140	H₂F₂	Hydrogen fluoride dimer	h2f2
141	CH₃I	methyl iodide	ch3i
142	SiH₃I	Silyl Iodide	sih3i
143	C₃H₃	Propargyl radical	propargyl
144	C₃H₃⁺	cyclopropenyl cation	cpr+
145	Zn(CH₃)₂	dimethyl zinc	dmz
146	SiH₂(CH₃)₂	dimethylsilane	dms
147	KCN	Potassium cyanide	kcn
148	CuCN	Copper cyanide	cucn
149	N₃^-	azide anion	n3-
150	HCNN	diazomethyl radical	hcnn
151	CH₂N₂	diazirine	ch2n2
152	CH₂NN	diazomethane	ch2nn
153	CH₃NC	methyl isocyanide	ch3nc
154	NHCHNH₂	aminomethanimine	cn2h4
155	C₂H₅N	Aziridine	c2h5n
156	CH₂CHNH₂	aminoethene	aminoethene
157	CH₂NCH₃	N-methylmethanimine	nmm
158	NH₂BHNH₂	diaminoborane	nh2bhnh2
159	CH₃NHCH₃	Dimethylamine	ch3nhch3
160	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
161	CNO^-	fulminate	cno-
162	NCO^-	cyanate	nco-
163	SCN	thiocyanato radical	scn
164	SCN^-	thiocyanide anion	scn-
165	BO₂	Boron dioxide	bo2
166	SiO₂	silicon dioxide	sio2
167	SCTe	Carbon sulfide Telluride	scte
168	PO₂	Phosphorus dioxide	po2
169	PO₂^-	Phosphorus dioxide anion	po2-
170	TeO₂	Tellurium Dioxide	teo2
171	CS₂H⁺	Carbon disulfide, protonated	cs2h+
172	HNCO	Isocyanic acid	hnco
173	HOCN	cyanic acid	hocn
174	HCO₂^-	formate anion	hco2-
175	HNNO	nitrosoazane	hnno
176	HNO₂	Nitrous acid	hno2
177	CH₂O₂	Dioxirane	diox
178	CH₂CHO	Vinyloxy radical	ch2cho
179	CH₃CO	Acetyl radical	ch3co
180	CH₃CO^-	Acetyl anion	ch3co-
181	CH₃OO	methylperoxy radical	ch3oo
182	CH₂CHOH	ethenol	ch2choh
183	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
184	CH₃OOH	Methyl peroxide	ch3ooh
185	H₂OH₂CO	water formaldehyde dimer	h2oh2co
186	CH₃CH₂OH	Ethanol	etoh
187	CH₃OCH₃	Dimethyl ether	meome
188	CH₃OHH₂O	methanol water dimer	ch3ohh2o
189	H₂OCH₃OH	water methanol dimer	h2och3oh
190	ZnF₂	Zinc difluoride	znf2
191	FCN	Cyanogen fluoride	fcn
192	ClCN	chlorocyanogen	clcn
193	ICN	Cyanogen iodide	icn
194	MgCl₂	Magnesium dichloride	mgcl2
195	ZnCl₂	Zinc dichloride	zncl2
196	CaF₂	Calcium difluoride	caf2
197	INO	Nitrosyl iodide	ino
198	CCl₂	dichloromethylene	ccl2
199	SiCl₂	Dichlorosilylene	sicl2
200	FOO	Dioxygen monofluoride radical	foo
201	ClOO	chloroperoxy radical	cloo
202	ClS₂	Sulfur chloride	cls2
203	NF₂	Difluoroamino radical	nf2
204	F₂O	Difluorine monoxide	f2o
205	Cl₂O	Dichlorine monoxide	cl2o
206	I₃^-	triiodide	i3-
207	HCCF⁺	fluoroacetylene cation	hccf+
208	HFCO	formyl fluoride	hfco
209	BHF₂	Difluoroborane	bhf2
210	BHCl₂	Borane, dichloro-	bhcl2
211	CH₂FCl	fluorochloromethane	ch2fcl
212	CH₂FI	fluoroiodomethane	ch2fi
213	CH₂ClI	chloroiodomethane	ch2cli
214	CH₂BrI	bromoiodomethane	ch2bri
215	CH₂I₂	Diiodomethane	ch2i2
216	CH₂CHF⁺	fluoroethene cation	ch2chf+
217	C₂H₃Cl	Ethene, chloro-	ch2chcl
218	C₂H₃Br	vinyl bromide	c2h3br
219	C₂H₃I	Vinyl iodide	c2h3i
220	C₂H₅F	fluoroethane	c2h5f
221	CH₃CH₂Cl	Ethyl chloride	c2h5cl
222	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
223	C₂H₅I	Ethyl iodide	c2h5i
224	XeF₂	Xenon difluoride	xef2
225	C₄⁺	Carbon tetramer cation	c4+
226	C₂H₃CCH	1-Buten-3-yne	c2h3cch
227	H₂CCCCH₂	Butatriene	h2cccch2
228	C₄H₆	1-Methylcyclopropene	c3100047
229	C₄H₆	Cyclobutene	c822355
230	C₄H₆	Methylenecyclopropane	c6142730
231	CH₂CCHCH₃	1,2-Butadiene	butad12
232	CH₃CCCH₃	2-Butyne	c503173
233	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
234	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
235	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
236	B(CH₃)₃	trimethylborane	bme3
237	Al(CH₃)₃	trimethyl aluminum	tma
238	C(CH₃)₃	Tert-butyl radical	tbutyl
239	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
240	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
241	CH₃CH(CH₃)CH₃	Isobutane	isobutane
242	SiH(CH₃)₃	trimethylsilane	trimsi
243	C₂N₂⁺	Cyanogen cation	c2n2+
244	P₄	Phosphorus tetramer	p4
245	HCCCN	Cyanoacetylene	hcccn
246	C₃H₃N	acrylonitrile	ch2chcn
247	C₃H₇N	Cyclopropylamine	cpram
248	C₃H₇N	Azetidine	azet
249	C₂H₈N₂	Ethylenediamine	ethdiam
250	CH₃NHNHCH₃	dimethyl hydrazine	dmh
251	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
252	N(CH₃)₃	Trimethylamine	trimeam
253	Li₂O₂	dilithium dioxide	li2o2
254	K₂O₂	dipotassium dioxide	k2o2
255	B₂O₂	Diboron dioxide	b2o2
256	CO₃	Carbon trioxide	co3
257	CO₃^--	carbonate	co3--
258	NO₃	Nitrogen trioxide	no3
259	SO₃⁺	Sulfur trioxide cation	so3+
260	TeO₃	Tellurium trioxide	teo3
261	HSO₃	Hydroxysulfonyl radical	hso3
262	C₂H₂CO	cyclopropenone	c2h2co
263	HCCCHO	2-propynal	hcccho
264	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
265	H₂CS₃	thiocarbonic acid	h2cs3
266	CH₃COO^-	acetate anion	ch3coo-
267	CH₃ONO	Methyl nitrite	ch3ono
268	H₃BO₃	Boric acid	h3bo3
269	C₃H₄O	2-Propyn-1-ol	c107197
270	C₃H₄O	allenol	c9000071
271	C₃H₄O	Cyclopropanone	cpone
272	C₃H₄O	Methylketene	c6004440
273	NH₂CONH₂⁺	Urea cation	urea+
274	NH₂CSNH₂	Thiourea	thiourea
275	C₂H₄O₂	1,3-dioxetane	c2h4o2
276	CH₃COOH	Acetic acid	ch3cooh
277	CH₃OCHO	methyl formate	ch3ocho
278	CHOCH₂OH	hydroxy acetaldehyde	haa
279	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
280	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
281	HCOOHH₂O	Formic acid water dimer	hcoohh2o
282	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
283	CH₃CONH₂	Acetamide	acetamide
284	C₃H₆O	Propylene oxide	prox
285	CH₃COCH₃	Acetone	acetone
286	C₃H₆S	Thietane	thietane
287	C₃H₆S	Thiirane, methyl-	methiirane
288	C₂H₆O₂	1,2-Ethanediol	ethdiol
289	CH₃OOCH₃	dimethylperoxide	dmp
290	CH₃SOCH₃	Dimethyl sulfoxide	dmso
291	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
292	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
293	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
294	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
295	C₃H₇SH	1-Propanethiol	prsh
296	CH₃CHSHCH₃	2-Propanethiol	isoprsh
297	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
298	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
299	Na₂F₂	Sodium Fluoride Dimer	na2f2
300	Na₂Cl₂	Disodium dichloride	na2cl2
301	C₂Cl₂	dichloroacetylene	c2cl2
302	ClNO₂	Nitryl chloride	clno2
303	N₂F₂	(Z)-Difluorodiazene	n2f2_z
304	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
305	CCl₂O	Phosgene	cl2co
306	AlF₂Cl	Aluminum chloride difluoride	alclf2
307	AlFCl₂	Aluminum dichloride fluoride	alcl2f
308	AlCl₃	Aluminum trichloride	alcl3
309	AlBr₃	Aluminum Bromide	albr3
310	ClO₃	Chlorine trioxide	clo3
311	ClO₃^-	chlorate anion	clo3-
312	BrO₃^-	Bromate anion	bro3-
313	CF₃	Trifluoromethyl radical	cf3
314	CCl₃	Trichloromethyl radical	ccl3
315	CCl₃^-	Trichloromethyl anion	ccl3-
316	SiCl₃	trichlorosilyl radical	sicl3
317	SiCl₃⁺	trichlorosilyl cation	sicl3+
318	FSSF	Difluorodisulfane	fssf
319	S₂F₂	Thio-thionyl fluoride	s2f2
320	SeOCl₂	selenium oxychloride	seocl2
321	PF₃	Phosphorus trifluoride	pf3
322	PCl₃	Phosphorus trichloride	pcl3
323	SbF₃	Antimony Trifluoride	sbf3
324	SbCl₃	Antimony Trichloride	sbcl3
325	AsBr₃	Arsenic tribromide	asbr3
326	NI₃	Nitrogen triiodide	ni3
327	PI₃	Phosphorus triiodide	pi3
328	ClSSCl	Disulfur dichloride	s2cl2
329	BrF₃	Bromine trifluoride	brf3
330	IF₃	iodone trifluoride	if3
331	CHF₂Cl	difluorochloromethane	chf2cl
332	CHFCl₂	fluorodichloromethane	chfcl2
333	CHCl₃	Chloroform	chcl3
334	SiHCl₃	Trichlorosilane	sihcl3
335	CHF₂I	difluoroiodomethane	chf2i
336	CHFClI	fluorochloroiodomethane	chfcli
337	CHCl₂I	dichloroiodomethane	chcl2i
338	CHBr₃	bromoform	chbr3
339	CHI₃	Iodoform	chi3
340	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
341	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
342	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
343	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
344	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
345	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
346	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
347	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
348	CH₃COF	Acetyl fluoride	ch3cof
349	CH₃COCl	Acetyl Chloride	ch3cocl
350	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
351	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
352	CH₂CFCH₃	2-fluoropropene	2fpro
353	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
354	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
355	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
356	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
357	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
358	C₅H₅^-	cylopentadienyl anion	c5h5-
359	C₅H₆	1,3-Cyclopentadiene	c542927
360	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
361	C₅H₆	3-Penten-1-yne, (E)-	c2004695
362	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
363	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
364	C₅H₆	Cyclopropylacetylene	c6746947
365	C₅H₇	1,3-pentadienyl radical	pdyl
366	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
367	C₅H₈	1,2-Pentadiene	c591957
368	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
369	C₅H₈	1,3-Pentadiene, (E)-	c2004708
370	C₅H₈	1,4-Pentadiene	c591935
371	C₅H₈	1-pentyne	a1pentyne
372	C₅H₈	2,3-Pentadiene	c591968
373	C₅H₈	Cyclobutane, methylene-	c1120565
374	C₅H₈	Cyclopentene	c142290
375	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
376	C₅H₁₀	1-Butene, 2-methyl-	c563462
377	C₅H₁₀	2-Butene, 2-methyl-	c513359
378	C₅H₁₀	2-Pentene, (E)-	c646048
379	C₅H₁₀	2-Pentene, (Z)-	c627203
380	C₅H₁₀	Cyclopentane	c287923
381	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
382	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
383	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
384	C₅H₁₂	Butane, 2-methyl-	buta2
385	C₅H₁₂	Pentane	pentane
386	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
387	Si(CH₃)₄	tetramethylsilane	tms
388	N₂O₃	Dinitrogen trioxide	n2o3
389	C₃H₂N₂	Malononitrile	c3h2n2
390	C₂H₃N₃	1H-1,2,4-Triazole	c288880
391	C₃H₄N₂	1H-Pyrazole	1hpyraz
392	C₄H₅N	(E)-2-Butenenitrile	c627269
393	C₄H₅N	(Z)-2-Butenenitrile	c1190767
394	C₄H₅N	2H-pyrrole	pyrrole2
395	C₄H₅N	3H-pyrrole	pyrrole3
396	C₄H₅N	Cyclopropanecarbonitrile	c5500210
397	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
398	C₃H₆N₂	3-Aminopropionitrile	c151188
399	C₅H₈	Bicyclo[2.1.0]pentane	c185944
400	C₅H₈	Spiropentane	c157404
401	C₄H₉N	Cyclobutylamine	cbam
402	C₄H₉N	Pyrrolidine	pyrrolidine
403	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
404	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
405	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
406	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
407	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
408	CaCO₃	Calcium Carbonate	caco3
409	PO₄^---	phosphate	po4---
410	SO₄^--	sulfate	so4--
411	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
412	CHOCOOH	oxo acetic acid	oaa
413	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
414	CH₃NO₃	Methyl nitrate	ch3no3
415	C₄H₄O	Furan	furan
416	C₄H₄O⁺	Furan cation	furan+
417	C₄H₄S	Thiophene	furans
418	C₃H₄O₂	β–Propiolactone	beta
419	C₃H₄O₂	2-Propenoic acid	propenoic2
420	C₃H₄O₂	propanedial	propanedial
421	C₃H₄O₂	propenalol	propenalol
422	C₂H₄O₃	trioxolane124	triox
423	CH₂CHCONH₂	Acrylamide	c79061
424	CH₅N₃S	Hydrazinecarbothioamide	c79196
425	H₂NCH₂COOH	Glycine	glycine
426	C₄H₆O	cis-2-butenal	butenal2c
427	C₄H₆O	Cyclobutanone	cbutone
428	C₄H₆O	Furan, 2,3-dihydro-	furan23h
429	C₄H₆O	Furan, 2,5-dihydro-	furan25h
430	CHOCHCHCH₃	2-Butenal	butenal2
431	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
432	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
433	C₂H₆N₂O	Urea, methyl-	c598505
434	C₃H₆O₂	1,3-Dioxolane	dioxolane
435	CH₃COOCH₃	methyl acetate	aame
436	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
437	C₃H₇NO	dimethylformamide	dmf
438	C₃H₇NO	Propanamide	propanam
439	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
440	C₄H₈O	Cyclobutanol	c2919235
441	C₄H₈O	Furan, tetrahydro-	thf
442	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
443	CH₃COCH₂CH₃	2-Butanone	buta2one
444	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
445	CHOCH₂CH₂CH₃	Butanal	butanal
446	C₃H₈O₂	1,3-Propanediol	c504632
447	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
448	C₃H₈O₂	Methane, dimethoxy-	c109875
449	C₃H₈O₂	Propylene glycol	c57556
450	C₃H₈S₂	1,3-Propanedithiol	c109808
451	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
452	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
453	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
454	C₄H₁₀O	Ethoxy ethane	etoet
455	C₄H₁₀O	Propane, 2-methoxy-	c598538
456	C₄H₁₀O⁺	1-Butanol cation	butanol1+
457	C₂H₅SC₂H₅	Diethyl sulfide	etset
458	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
459	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
460	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
461	FNO₃	Fluorine nitrate	fno3
462	TiCl₄	Titanium tetrachloride	ticl4
463	ClO₄^-	perchlorate anion	clo4-
464	BF₄^-	tetrafluoroboron anion	bf4-
465	ClFO₃	Perchloryl fluoride	clfo3
466	SO₂Cl₂	Sulfuryl chloride	so2cl2
467	F₃NO	Nitrogen trifluoride oxide	f3no
468	F₃PO	Phosphoryl fluoride	pf3o
469	Cl₃PO	Phosphoryl chloride	pcl3o
470	CF₄	Carbon tetrafluoride	cf4
471	SiF₄	Silicon tetrafluoride	sif4
472	CFCl₃	Trichloromonofluoromethane	cfcl3
473	CCl₄	Carbon tetrachloride	ccl4
474	CCl₄⁺	Carbon tetrachloride cation	ccl4+
475	SiCl₄	Silane, tetrachloro-	sicl4
476	CF₃I	trifluoroiodomethane	cf3i
477	CCl₃I	trichloroiodomethane	ccl3i
478	CFClBrI	fluorochlorobromoiodomethane	cfclbri
479	CF₂I₂	difluorodiiodomethane	cf2i2
480	CCl₂I₂	dichlorodiiodomethane	ccl2i2
481	CBr₃I	tribromoiododmethane	cbr3i
482	CI₄	tetraiodomethane	ci4
483	SiI₄	silicon tetraiodide	sii4
484	C₂HF₃	Trifluoroethylene	c2hf3
485	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
486	CHClCCl₂	Trichloroethylene	chclccl2
487	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
488	HSO₃F	Fluorosulfonic acid	hso3f
489	CHClCCHCl	1,3-dichloroallene	chclcchcl
490	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
491	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
492	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
493	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
494	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
495	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
496	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
497	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
498	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
499	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
500	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
501	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
502	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
503	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
504	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
505	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
506	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
507	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
508	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
509	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
510	C₄H₉F	1-fluorobutane	butaf1
511	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
512	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
513	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
514	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
515	XeF₄	Xenon tetrafluoride	xef4
516	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
517	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
518	C₆H₄	Benzyne	benzyne
519	C₆H₅	phenyl	phenyl
520	C₆H₆	2,4-Hexadiyne	hexadiyne
521	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
522	C₆H₆	Benzene	benzene
523	C₆H₆⁺	Benzene cation	c6h6+
524	C₆H₈	(E)-hexa-1,3,5-triene	c821078
525	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
526	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
527	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
528	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
529	C₆H₈	3-Methylenecyclopentene	c930267
530	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
531	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
532	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
533	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
534	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
535	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
536	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
537	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
538	C₆H₁₀	1-Hexyne	hexyne1
539	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
540	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
541	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
542	C₆H₁₀	2-Hexyne	c764352
543	C₆H₁₀	cyclohexene	cyclohexene
544	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
545	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
546	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
547	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
548	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
549	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
550	C₆H₁₂	(E)-2-Hexene	e2hexene
551	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
552	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
553	C₆H₁₂	(Z)-hex-2-ene	z2hexene
554	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
555	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
556	C₆H₁₂	3-methylenepentane	c760214
557	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
558	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
559	C₆H₁₂	Cyclohexane	cyclohexane
560	C₆H₁₂	Cyclopentane, methyl-	c96377
561	C₆H₁₂	Ethylcyclobutane	c4806615
562	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
563	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
564	C₆H₁₄	Hexane	hexane
565	C₆H₁₄	Pentane, 2-methyl-	penta2
566	C₆H₁₄	Pentane, 3-methyl-	penta3
567	C₄N₂	2-Butynedinitrile	c4n2
568	C₂H₂N₄	sym-tetrazine	ttz
569	C₃H₃N₃	1,3,5-Triazine	triazine135
570	CH₃N₅	5-Aminotetrazole	c4418615
571	C₄H₄N₂	1,3-Diazine	diazine13
572	C₄H₄N₂	Pyrazine	pyrazine
573	C₄H₄N₂	Pyridazine	pyridazine
574	C₄H₄N₂	Succinonitrile	c110612
575	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
576	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
577	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
578	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
579	C₅H₅N	E-2,4-pentadienenitrile	bdcn
580	C₅H₅N	Pyridine	pyridine
581	B₃N₃H₆	borazine	borazine
582	C₆H₆	Fulvene	fulvene
583	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
584	C₅H₇N	(E)-2-Pentenenitrile	c26294984
585	C₅H₇N	(E)-3-Pentenenitrile	c16529661
586	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
587	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
588	C₅H₇N	Cyclobutanecarbonitrile	c4426113
589	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
590	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
591	C₅H₉N	Pentanenitrile	c110598
592	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
593	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
594	C₅H₁₁N	Cyclopentanamine	cypentam
595	C₅H₁₁N	Piperidine	piper
596	C₄H₁₂N₂	1,2-Butanediamine	c4426486
597	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
598	Li₂CO₃	Lithium Carbonate	li2co3
599	C₂H₃NO₃	Oxamic acid	oxamic
600	C₄H₄O₂	2(5H)-Furanone	furanone
601	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
602	C₂H₄N₂O₂	Oxalamide	oxalamide
603	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
604	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
605	C₂H₄O₄	Formic acid dimer	fadimer
606	C₄H₅NO	3-Methylisoxazole	isox3m
607	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
608	C₄H₅NS	4-Methylthiazole	c693958
609	C₅H₆O	2-methylfuran	furan2m
610	C₅H₆S	Thiophene, 2-methyl-	c554143
611	C₅H₆S	Thiophene, 3-methyl-	c616444
612	C₄H₆O₂	2,3-Butanedione	c431038
613	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
614	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
615	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
616	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
617	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
618	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
619	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
620	C₄H₆OS	Vinyl sulfoxide	c1115157
621	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
622	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
623	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
624	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
625	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
626	C₄H₇NO	2-Pyrrolidinone	c616455
627	C₄H₇NO	Ethoxyacetonitrile	etoaccn
628	C₄H₇NO	Methacrylamide	c79390
629	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
630	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
631	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
632	CH₃CH(NH₂)COOH	Alanine	alanine
633	CH₃NHCH₂COOH	Sarcosine	sarcosine
634	NH₂CH₂CH₂COOH	β–alanine	betaalanine
635	NH₂COOC₂H₅	Urethane	urethane
636	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
637	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
638	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
639	NH₂CONHC₂H₅	Urea, ethyl-	c625525
640	C₄H₈O₂	1,3-Dioxane	dioxan13
641	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
642	C₄H₈O₂	1,4-Dioxane	dioxan14
643	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
644	C₄H₈OS	s-Ethyl thioacetate	c625605
645	C₃H₈O₃	1,2,3-Propanetriol	glycerin
646	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
647	C₄H₉NO	Butanamide	c541355
648	C₄H₉NO	Propanamide, 2-methyl-	c563837
649	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
650	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
651	C₅H₁₀O	2-Pentanone	mpk
652	C₅H₁₀O	Cyclopentanol	c96413
653	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
654	C₅H₁₀O	Pentanal	pal
655	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
656	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
657	C₅H₁₀S	Cyclopentanethiol	c1679078
658	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
659	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
660	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
661	C₄H₁₀O₂	1,3-Butanediol	budiol13
662	C₄H₁₀O₂	1,4-Butanediol	budiol14
663	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
664	C₄H₁₀OS	Diethyl sulfoxide	c70291
665	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
666	C₄H₁₁NO	Diethylhydroxylamine	c3710847
667	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
668	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
669	C₅H₁₂O	1-Pentanol	pentanol1
670	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
671	C₅H₁₂O	2-Pentanol	peol2
672	C₅H₁₂O	3-Pentanol	pentan3ol
673	C₅H₁₂O	Butane, 1-methoxy-	meobu
674	C₅H₁₂O	Propane, 1-ethoxy-	proet
675	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
676	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
677	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
678	C₅H₁₂S	1-Pentanethiol	c110667
679	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
680	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
681	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
682	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
683	C₅H₁₂S	Ethyl propyl sulfide	c4110503
684	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
685	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
686	CF₃CN	Acetonitrile, trifluoro-	cf3cn
687	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
688	B₂F₄	Diboron tetrafluoride	b2f4
689	C₂F₄	Tetrafluoroethylene	c2f4
690	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
691	C₂FCl₃	fluorotrichloroethene	c2fcl3
692	C₂Cl₄	Tetrachloroethylene	c2cl4
693	PF₅	Phosphorus pentafluoride	pf5
694	PCl₅	Phosphorus pentachloride	pcl5
695	SbCl₅	Antimony pentachloride	sbcl5
696	BrF₅	bromine pentafluoride	brf5
697	ClF₅	chlorinepentafluoride	clf5
698	IF₅	pentafluoroiodine	if5
699	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
700	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
701	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
702	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
703	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
704	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
705	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
706	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
707	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
708	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
709	C₆H₅CH₂	benzyl radical	benzyl
710	C₆H₅CH₃	toluene	toluene
711	C₇H₈	cycloheptatriene	cht
712	C₇H₈	Norbornadiene	norbor
713	C₇H₈	Quadricyclane	qucy
714	C₇H₁₂	Norbornane	nor
715	C₇H₁₄	cycloheptane	c7h14
716	C₇H₁₆	2-methylhexane	2mhex
717	C₇H₁₆	3-methylhexane	hex3m
718	C₇H₁₆	heptane	heptane
719	C₆H₇N	2-Methylpyridine	mp
720	C₆H₅NH₂	aniline	aniline
721	C₆H₁₃N	2-Methylpiperidine	pip2m
722	C₆H₁₃N	cyclohexanamine	cham
723	C₆H₁₅N	triethylamine	tea
724	N₂O₅	Dinitrogen pentoxide	n2o5
725	C₄H₂O₃	Maleic Anhydride	malan
726	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
727	C₅H₄O₂	furfural	furfural
728	C₆H₅O	phenoxy radical	phenoxy
729	C₅H₅NO	2(1H)-Pyridinone	c72762006
730	C₅H₅NO	2(3H)-Pyridinone	c9000048
731	C₅H₅NO	2(5H)-Pyridinone	c9000037
732	C₅H₅NO	2-Pyridinol	c109104
733	C₅H₅NO	3(2H)-Pyridinone	c9000004
734	C₅H₅NO	3(4H)-Pyridinone	c9000026
735	C₅H₅NO	3(6H)-Pyridinone	c9000015
736	C₅H₅NO	3-Pyridinol	c109002
737	C₅H₅NO	4(1H)-Pryidinone	c9000060
738	C₅H₅NO	4(3H)-Pryidinone	c9000059
739	C₅H₅NO	4-Pyridinol	c626642
740	C₆H₅OH	phenol	phenol
741	C₆H₆O	2,4-Cyclohexadienone	c24599573
742	C₆H₅SH	Benzenethiol	phsh
743	HO₂CCHNH₂CH₂OH	Serine	serine
744	C₄H₈O₂S	Sulfolane	sulfolane
745	CH(C₂H₃)₃	trivinyl methane	tvm
746	C₆H₁₀O	cyclohexanone	chexo
747	C₆H₁₂O	hexanal	c6h12o
748	C₆H₁₂O	Oxepane	oxepane
749	C₃H₇OC₃H₇	di-n-propyl ether	propr
750	CF₃COCl	trifluoroacetyl chloride	cf3cocl
751	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
752	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
753	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
754	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
755	C₆H₅F	Fluorobenzene	bzf
756	C₆H₅Cl	chlorobenzene	bzcl
757	C₆H₅Br	bromobenzene	bzbr
758	C₆H₅CCH	phenylacetylene	phac
759	C₈H₆	benzocyclobutadiene	bcbd
760	C₈H₆	Pentalene	pentalene
761	C₆H₅CHCH₂	Styrene	styrene
762	C₈H₈	cubane	cubane
763	C₈H₈	cyclooctatetraene	cot
764	C₆H₅CH₂CH₃	Ethylbenzene	etbz
765	CH₃C₆H₄CH₃	meta-xylene	mxylene
766	CH₃C₆H₄CH₃	paraxylene	pxylene
767	C₈H₁₆	cyclooctane	cyclooct
768	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
769	C₈H₁₈	Octane	c8h18
770	C₆H₅CN	phenyl cyanide	phcn
771	C₆H₁₂N₂	Triethylenediamine	ted
772	C₄O₄^--	squarate dianion	c4o4--
773	S₈	Octasulfur	s8
774	C₆H₄O₂	parabenzoquinone	pbq
775	C₄H₄N₂O₂	Uracil	uracil
776	C₆H₅OCH₃	Anisole	anisole
777	C₅H₉NO₂	Proline	proline
778	C₆H₁₂O₂	Methyl pivalate	c598981
779	C₆H₁₂O₂	Hexanoic acid	hexa
780	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
781	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
782	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
783	C₂F₆	hexafluoroethane	c2f6
784	IF₇	Iodine heptafluoride	if7
785	C₆H₄F₂	metadifluorobenzene	mdfb
786	C₆H₄F₂	orthodifluorobenzene	odfb
787	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
788	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
789	C₉H₈	Indene	indene
790	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
791	C₉H₁₂	n-propyl benzene	prbz
792	C₅H₄N₄	purine	purine
793	C₈H₇N	Indole	indole
794	C₃H₃N₃O₃	cyanuric acid	cyanuric
795	C₆H₅NO₂	Nitrobenzene	c6h5no2
796	C₆H₅COOH	benzoic acid	benzo
797	C₆H₃F₃	Benzene trifluoride 123	bzf3a
798	C₁₀H₈	Azulene	azu
799	C₁₀H₁₆	adamantane	adamantane
800	C₆N₄	Tetracyanoethylene	tcne
801	C₆N₄^-	tetracyanoethylene anion	tcne-
802	C₁₀H₂₂	Decane	decane
803	C₄F₆	perfluorobutadiene	c4f6
804	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
805	C₃F₈	perfluoropropane	c3f8
806	Fe(CO)₅	Iron pentacarbonyl	ipc
807	Fe(C₅H₅)₂	ferrocene	fecp2
808	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
809	C₁₂H₈	Acenaphthylene	acenaph
810	C₁₂H₁₀	biphenyl	biphenyl
811	C₁₂H₁₀	Heptalene	heptalene
812	C₆H₁₂O₆	Inositol	inositol
813	C₆F₆	hexafluorobenzene	c6f6
814	C₁₃H₁₀	Fluorene	fluorene
815	C₁₄H₁₀	Anthracene	anth
816	C₁₄H₁₀	Phenanthrene	phenanthrene
817	C₁₄H₁₄	Bibenzyl	bibenzyl
818	C₁₂H₁₀N₂	azobenzene	azobenzene
819	C₁₆H₁₀	Pyrene	pyrene
820	C₁₈H₁₂	Tetracene	tetracene
821	C₁₉H₁₆	Triphenylmethane	tpm
822	C₂₄H₁₂	Coronene	coronene
823	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