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

List of which calculations are completed at MP2 /aug-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 cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	CuH	Copper monohydride	¹Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Be⁺	Beryllium atom cation	²S	K_h
31	Mg	Magnesium atom	¹S	K_h
32	Mg^-	Magnesium atom anion	²P	K_h
33	Mg⁺	Magnesium atom cation	²S	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	TiH	Titanium monohydride	⁴Φ	C_∞v
41	ZnH⁺	Zinc, protonated
42	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
43	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
44	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
45	BeH₂⁺	Beryllium dihydride cation
46	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
47	B	Boron atom	²P	K_h
48	B	Boron atom	⁴P	K_h
49	B^-	Boron atom anion	³P	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	⁴S	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	D₂O	Deuterium oxide	¹A₁	C_2v
217	H₂O	Water	¹A₁	C_2v
218	H₂O^-	water anion	²A₁	C_2v
219	H₂O^-	water anion	²A^'	C_s
220	H₂O⁺	water cation	²B₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
223	H₂S	Hydrogen sulfide	¹A₁	C_2v
224	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
225	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
226	H₂Se	Hydrogen selenide	¹A₁	C_2v
227	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
228	H₃O⁺	hydronium cation	¹A₁	C_3v
229	H₃S⁺	Sulfonium cation	¹A₁	C_3v
230	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
231	F	Fluorine atom	²P	K_h
232	F^-	Fluorine atom anion	¹S	K_h
233	F⁺	Fluorine atom cation	³S	K_h
234	F⁺	Fluorine atom cation	¹D	K_h
235	Cl	Chlorine atom	²P	K_h
236	Cl^-	Chlorine atom anion	¹S	K_h
237	Cl⁺	Chlorine atom cation	³P	K_h
238	Cl⁺	Chlorine atom cation	¹D	K_h
239	Br	Bromine atom	²P	K_h
240	Br^-	Bromine atom anion	¹S	K_h
241	Br⁺	Bromine atom cation	³P	K_h
242	DF	Hydrofluoric acid-d	¹Σ	C_∞v
243	HF	Hydrogen fluoride	¹Σ	C_∞v
244	HF^-	hydrogen fluoride anion	²Σ	C_∞v
245	HF⁺	hydrogen fluoride cation	²Π	C_∞v
246	DCl	Hydrochloric acid-d	¹Σ	C_∞v
247	HCl	Hydrogen chloride	¹Σ	C_∞v
248	HCl^-	hydrogen chloride anion	²Σ	C_∞v
249	HCl⁺	hydrogen chloride cation	²Π	C_∞v
250	HBr	hydrogen bromide	¹Σ	C_∞v
251	HBr^-	hydrogen bromide anion	²Σ	C_∞v
252	HBr⁺	hydrogen bromide cation	²Π	C_∞v
253	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
254	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
255	Ne	Neon atom	¹S	K_h
256	Ne	Neon atom
257	Ne^-	Neon atom anion	²S	K_h
258	Ne⁺	Neon atom cation	²P	K_h
259	Ar	Argon atom	¹S	K_h
260	Ar^-	Argon atom anion	²S	K_h
261	Ar⁺	Argon atom cation	²P	K_h
262	Kr	Krypton atom	¹S	K_h
263	Kr⁺	Krypton cation	²P	K_h
264	HeLi⁺	Helium Lithium cation
265	NeH	neon hydrogen	²Σ	C_∞v
266	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
267	ArH⁺	Argon hydride cation	¹Σ	C_∞v
268	KrH⁺	Protonated Krypton	¹Σ	C_∞v
269	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
270	Li₂	Lithium diatomic	¹Σ_g	D_∞v
271	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
272	Li₂⁺	lithium diatomic cation	²Σ_g	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	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	³Σ_g	D_∞h
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	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	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	¹A₁	C_2v
353	CCH₂	vinylidene	³B₂	C_2v
354	H₂CC^-	vinylidene anion
355	HCCH^-	acetylene anion
356	HCCH^-	acetylene anion
357	Si₂H₂	disilyne
358	Si₂H₂	disilyne
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	CH₃Li	methyl lithium	¹A₁	C_3v
362	CH₂BH	methyleneborane	¹A₁	C_2v
363	C₂H₃	vinyl	²A^'	C_s
364	C₂H₃^-	vinyl anion	¹A^'	C_s
365	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
366	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
367	C₂H₄	Ethylene	¹A_g	D_2h
368	C₂H₄^-	Ethylene anion	²A_g	C_2h
369	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
370	C₂H₄⁺	Ethylene cation	²B₃	D₂
371	CH₃CH	methylmethylene	³A^"	C_s
372	Si₂H₄	Disilene
373	Si₂H₄	Disilene
374	Si₂H₄	Disilene
375	CH₃BH₂	methylborane	¹A^'	C_s
376	C₂H₅	Ethyl radical	²A^'	C_s
377	C₂H₅^-	Ethyl anion	¹A^'	C_s
378	C₂H₆	Ethane	¹A_1g	D_3d
379	C₂H₆	Ethane	¹A₁^'	D_3h
380	C₂H₆⁺	ethane cation	²B_g	C_2h
381	C₂H₆⁺	ethane cation	²A_g	C_i
382	CH₃SiH₃	methyl silane	¹A₁	C₃
383	Si₂H₆	disilane	¹E_u	D_3d
384	GeH₃CH₃	methyl germane	¹A₁	C_3v
385	C₂H₇⁺	Ethane, protonated	¹A	C₂
386	LiN	Lithium Nitride	³Σ	C_∞v
387	LiN	Lithium Nitride	¹Σ	C_∞v
388	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
389	LiP	Lithium monophosphide
390	LiP	Lithium monophosphide
391	BeN	Beryllium mononitride	⁴Σ	C_∞v
392	BeN	Beryllium mononitride	²Π	C_∞v
393	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
394	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
396	MgN	Magnesium Nitride
397	MgN	Magnesium Nitride
398	BN^-	boron nitride anion	²Σ	C_∞v
399	AlN^-	aluminum mononitride anion	²Σ	C_∞v
400	AlN⁺	aluminum mononitride cation	²Π	C_∞v
401	BP	Boron monophosphide	³Π	C_∞v
402	BP	Boron monophosphide	¹Σ	C_∞v
403	AlP	Aluminum monophosphide	³Σ	C_∞v
404	AlP	Aluminum monophosphide	³Π	C_∞v
405	AlP	Aluminum monophosphide	¹Σ	C_∞v
406	GaN	Gallium mononitride	³Π	C_∞v
407	GaN	Gallium mononitride	¹Σ	C_∞v
408	GaP	Gallium monophosphide	³Σ	C_∞v
409	GaP	Gallium monophosphide	¹Σ	C_∞v
410	GaAs	Gallium arsenide	³Π
411	GaAs	Gallium arsenide	¹Σ
412	BN	boron nitride	³Π	C_∞v
413	BN	boron nitride	¹Σ	C_∞v
414	BN⁺	boron nitride cation	²Π	C_∞v
415	AlN	Aluminum nitride	¹Σ	C_∞v
416	CN	Cyano radical	²Σ	C_∞v
417	CN^-	cyanide anion	¹Σ	C_∞v
418	CN⁺	Cyano cation	¹Σ	C_∞v
419	CP	Carbon monophosphide	²Σ	C_∞v
420	CP^-	carbon monophosphide anion	¹Σ	C_∞v
421	CP⁺	carbon monophosphide cation	³Σ	C_∞v
422	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
423	SiN	Silicon nitride	²Σ	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	HNC	hydrogen isocyanide	¹Σ	C_∞v
444	HCN	Hydrogen cyanide	¹Σ	C_∞v
445	HCN^-	Hydrogen cyanide anion	²A^'	C_s
446	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
447	HNC⁺	hydrogen isocyanide cation
448	HCP	Phosphaethyne	¹Σ	C_∞v
449	HCP⁺	Phosphaethyne cation
450	NNH	Dinitrogen monohydride	²A^'	C_s
451	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
452	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
453	LiNH₂	lithium amide
454	HBNH	Boranimine	¹Σ	C_∞v
455	CNH₂	Aminomethylidyne radical	²B₂	C_2v
456	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
457	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
458	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
459	HCNH	methyleneazane	²A^'	CS cis
460	HCNH	methyleneazane	²A^'	CS trans
461	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
462	H₂NN	Isodiazene
463	N₂H₂	(E)-diazene	¹A_g	C_2h
464	N₂H₂	(Z)-Diazene	¹A₁	C_2v
465	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
466	CH₂NH	Methanimine	¹A^'	C_s
467	CH₂NH⁺	Methanimine cation
468	CHNH₂	aminomethylene
469	CHNH₂⁺	Aminocarbene cation
470	CH₂PH	Phosphaethene	¹A^'	C_s
471	BH₂NH₂	Boranamine
472	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
473	N₂H₄	Hydrazine	¹A	C₂
474	N₂H₄⁺	hydrazine cation	²A_G	C_2h
475	P₂H₄	Diphosphine	¹A	C₂
476	CH₃NH₂	methyl amine	¹A^'	C_s
477	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
478	CH₃PH₂	Methyl phosphine	¹A^'	C_s
479	SiH₃NH₂	Silane, amino
480	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
481	BH₃PH₃	borane phosphine
482	BH₃NH₃	borane ammonia	¹A₁	C_3v
483	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
484	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
485	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
486	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
487	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
488	N₂H₇⁺	ammonia ammonium dimer
489	LiO	lithium oxide	²Σ	C_∞v
490	LiO^-	lithium oxide anion	¹Σ	C_∞v
491	LiO^-	lithium oxide anion	³Σ	C_∞v
492	LiO⁺	lithium oxide cation	³Σ	C_∞v
493	LiO⁺	lithium oxide cation	¹Σ	C_∞v
494	LiS	Lithium monosulfide	²Π	C_∞v
495	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
496	NaO	sodium monoxide	²Σ	C_∞v
497	NaO^-	sodium oxide anion	¹Σ	C_∞v
498	NaO⁺	sodium oxide cation	³Σ	C_∞v
499	NaS	Sodium sulfide	²Π	C_∞v
500	CuO	Copper Monoxide	²Π	C_∞v
501	LiSe	Lithium monoselenide
502	BeO	beryllium oxide	¹Σ	C_∞v
503	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
504	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
505	BeS	beryllium sulfide	¹Σ	C_∞v
506	MgO	magnesium oxide	¹Σ⁺	C_∞v
507	MgO^-	magnesium oxide anion	²Σ	C_∞v
508	MgO⁺	magnesium oxide cation	²Π	C_∞v
509	MgS	magnesium sulfide	¹Σ	C_∞v
510	MgS^-	magnesium sulfide anion	²Σ	C_∞v
511	MgS⁺	magnesium sulfide cation	²Π	C_∞v
512	ZnO	zinc monoxide	¹Σ	C_∞v
513	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
514	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
515	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
516	BO	boron monoxide	²Σ	C_∞v
517	BO^-	boron monoxide anion	¹Σ	C_∞v
518	AlO	Aluminum monoxide	²Σ	C_∞v
519	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
520	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
521	BS	boron sulfide	²Σ	C_∞v
522	BS^-	boron monosulfide anion	¹Σ	C_∞v
523	BS⁺	boron monosulfide cation	¹Σ	C_∞v
524	AlS	Aluminum sulfide	²Σ	C_∞v
525	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
526	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
527	ScO	Scandium monoxide	²Σ	C_∞v
528	GaO	Gallium monoxide	²Σ	C_∞v
529	GaS	Gallium monosulfide
530	BO⁺	boron monoxide cation	¹Σ	C_∞v
531	CO	Carbon monoxide	¹Σ	C_∞v
532	CO	Carbon monoxide	³Π	C_∞v
533	CO^-	carbon monoxide anion	²Π	C_∞v
534	CO⁺	carbon monoxide cation	²Σ	C_∞v
535	CS	carbon monosulfide	¹Σ	C_∞v
536	CS^-	carbon monosulfide anion	²Π	C_∞v
537	CS⁺	carbon monosulfide cation	²Σ	C_∞v
538	SiO	Silicon monoxide	¹Σ	C_∞v
539	SiO^-	silicon monoxide anion	²Π	C_∞v
540	SiO⁺	silicon monoxide cation	²Σ	C_∞v
541	SiS	silicon monosulfide	¹Σ	C_∞v
542	SiS^-	silicon monosulfide anion	²Π	C_∞v
543	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
544	TiO	Titanium monoxide	³Δ	C_∞v
545	CSe	Carbon monoselenide	¹Σ	C_∞v
546	CSe^-	Carbon monoselenide anion	²Π	C_∞v
547	GeO	Germanium monoxide	¹Σ	C_∞v
548	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
549	GeS	Germanium monosulfide	¹Σ	C_∞v
550	SiSe	Silicon Monoselenide
551	SiSe⁺	Silicon Monoselenide cation
552	GeSe	Germanium monoselenide
553	NO	Nitric oxide	²Π	C_∞v
554	NO^-	nitric oxide anion	³Σ	C_∞v
555	NO^-	nitric oxide anion	¹Δ	C_∞v
556	NO⁺	nitric oxide cation	¹Σ	C_∞v
557	NS	Mononitrogen monosulfide	²Π	C_∞v
558	NS^-	nitrogen sulfide anion	³Σ	C_∞v
559	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
560	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
561	PO	Phosphorus monoxide	²Π	C_∞v
562	PO^-	phosphorus monoxide anion	³Σ	C_∞v
563	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
564	PS	phosphorus sulfide	²Σ	C_∞v
565	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
566	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
567	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
568	VO	Vanadium monoxide	⁴Σ^-
569	AsO	Arsenic monoxide	²Π	C_∞v
570	NSe	Nitrogen monoselenide	²Π	C_∞v
571	AsS	Arsenic monosulfide	²Π	C_∞v
572	PSe	Phosphorus monoselenide	²Π	C_∞v
573	AsSe	Arsenic monoselenide	²Π	C_∞v
574	O₂	Oxygen diatomic	³Σ_g	D_∞h
575	O₂	Oxygen diatomic	¹Δ_g	D_∞h
576	O₂^-	oxygen diatomic anion	²Π	D_∞h
577	O₂^--	dioxygen dianion
578	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
579	SO	Sulfur monoxide	³Σ	C_∞v
580	SO	Sulfur monoxide	¹Σ	C_∞v
581	SO^-	sulfur monoxide anion	²Π	C_∞v
582	SO⁺	sulfur monoxide cation	²Π	C_∞v
583	S₂	Sulfur diatomic	³Σ_g	D_∞h
584	S₂	Sulfur diatomic	¹Σ	D_∞h
585	S₂^-	sulfur diatomic anion	²Π	D_∞h
586	S₂⁺	sulfur diatomic cation	²Π	D_∞h
587	SeO	Selenium monoxide	³Σ	C_∞v
588	SeO^-	selenium monoxide anion	²Π	C_∞v
589	SeO⁺	selenium monoxide cation	²Π	C_∞v
590	SeS	Selenium monosulfide	³Σ	C_∞v
591	SeS^-	selenium monosulfide anion	²Π	C_∞v
592	Se₂	Selenium diatomic	³Σ_g	D_∞h
593	LiOH	lithium hydroxide	¹Σ	C_∞v
594	NaOH	sodium hydroxide	¹Σ	C_∞v
595	BeOH	beryllium monohydroxide	²A^'	C_s
596	BeOH	beryllium monohydroxide	²Σ	C_∞v
597	MgOH	magnesium hydroxide	²A^'	C_s
598	HBO	Boron hydride oxide	¹Σ	C_∞v
599	HBS	hydrogen boron sulfide	¹Σ	C_∞v
600	COH	Hydroxymethylidyne
601	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
602	HCO	Formyl radical	²A^'	C_s
603	HCO^-	formyl anion	¹A^'	C_s
604	HCO⁺	Formyl cation	¹Σ	C_∞v
605	HCS	Thioformyl radical	²A^'	C_s
606	HCS^-	Thioformyl anion	¹A^'	C_s
607	HCS⁺	Thioformyl cation	¹Σ	C_∞v
608	HNO	Nitrosyl hydride	¹A^'	C_s
609	HNO^-	Nitrosyl hydride anion	²A^"	C_s
610	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
611	NOH	Hydroxyimidogen	³A^"	C_s
612	NOH⁺	O-protonated nitric oxide	²A^'	C_s
613	HNS	Sulfur imide	¹A^'	C_s
614	HNS^-	Sulfur imide anion	²A	C_s
615	HO₂	Hydroperoxy radical	²A^"	C_s
616	HO₂^-	Hydroperoxy anion	¹A^'	C_s
617	HO₂⁺	Hydroperoxy cation	³A^"	C_s
618	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
619	HSO⁺	Sulfur Monoxide, S-protonated
620	SOH	Sulfur Hydroxide
621	SOH⁺	Sulfur Monoxide, protonated
622	HS₂	Thiosulfeno radical	²A^"	C_s
623	H₂CO	Formaldehyde	¹A₁	C_2v
624	H₂CO^-	formaldehyde anion	²A^'	C_s
625	H₂CO^-	formaldehyde anion
626	H₂CO⁺	formaldehyde cation	²B₂	C_2v
627	HOCH	hydroxycarbene	¹A^'	CS trans
628	HOCH	hydroxycarbene	¹A^'	CS cis
629	H₂CS	Thioformaldehyde	¹A₁	C_2v
630	H₂CS^-	thioformaldehyde anion
631	H₂CS^-	thioformaldehyde anion
632	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
633	H₂CSe	Selenoformaldehyde
634	H₂NO	nitroxide	²B₁	C_2v
635	H₂NO	nitroxide	²A^'	C_s
636	H₂O₂	Hydrogen peroxide	¹A	C₂
637	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
638	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
639	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
640	H₂OO	water oxide
641	HOSH	hydrogen thioperoxide
642	H₂S₂	Disulfane	¹A	C₂
643	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
644	H₂Se₂	hydrogen diselenide
645	CH₂OH	Hydroxymethyl radical	²A	C₁
646	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
647	CH₃O	Methoxy radical	²A^'	C₁
648	CH₃O^-	methoxy anion	¹A₁	C_3v
649	CH₃O⁺	Methoxy cation	³A₁	C_3v
650	CH₃S	thiomethoxy	²A^'	C_3v
651	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
652	NH₂OH	hydroxylamine	¹A^'	C_s
653	NH₂OH⁺	Hydroxylamine cation
654	NH₃O	Ammonia Oxide	¹A₁	C_3v
655	H₂POH	Phosphinous acid	¹A₁^'	CS trans
656	H₂POH	Phosphinous acid	¹A₁^'	CS cis
657	H₃PO	Phosphine oxide	¹A₁	C_3v
658	NH₂SH	Thiohydroxylamine
659	NH₂SH	Thiohydroxylamine
660	NH₃S	sulfidoazane
661	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
662	CH₃OH	Methyl alcohol	¹A^'	C_s
663	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
664	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
665	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
666	CH₃OH⁺	Methyl alcohol cation	²A	C₁
667	CH₃SH	Methanethiol	¹A^'	C_s
668	CH₃SH⁺	Methanethiol cation	²A^"	C_s
669	SiH₃OH	silanol
670	CH₃SeH	Methane selenol	¹A^'	C_s
671	NH₂OH₂⁺	protonated hydroxylamine
672	NH₃OH⁺	N-protonated hydroxylamine
673	H₂OH₂O	water dimer	¹A^'	C_s
674	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
675	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
676	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
677	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
678	LiF	lithium fluoride	¹Σ	C_∞v
679	LiCl	lithium chloride	¹Σ	C_∞v
680	LiCl^-	lithium chloride anion	²Σ	C_∞v
681	LiCl⁺	lithium chloride cation	²Π	C_∞v
682	NaF	sodium fluoride	¹Σ	C_∞v
683	NaF^-	sodium fluoride anion	²Σ	C_∞v
684	NaF⁺	sodium fluoride cation	²Σ	C_∞v
685	NaCl	Sodium Chloride	¹Σ	C_∞v
686	NaCl^-	sodium chloride anion	²Σ	C_∞v
687	NaCl⁺	sodium chloride cation	²Π	C_∞v
688	CuF	Copper monofluoride	¹Σ	C_∞v
689	LiBr	Lithium Bromide	¹Σ	C_∞v
690	LiBr^-	lithium bromide anion	²Σ	C_∞v
691	LiBr⁺	lithium bromide cation	²Π	C_∞v
692	NaBr	Sodium Bromide	¹Σ	C_∞v
693	LiF^-	lithium fluoride anion	²Σ	C_∞v
694	LiF⁺	lithium fluoride cation	²Π	C_∞v
695	BeF	Beryllium monofluoride	²Σ	C_∞v
696	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
697	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
698	BeCl	beryllium monochloride	²Σ	C_∞v
699	MgF	Magnesium monofluoride	²Σ	C_∞v
700	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
701	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
702	MgCl	magnesium monochloride	²Σ	C_∞v
703	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
704	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
705	TiCl	Titanium Monochloride	⁴Σ	C_∞v
706	ZnF	Zinc monofluoride	²Σ	C_∞v
707	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
708	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
709	BF	Boron monofluoride	¹Σ	C_∞v
710	BF^-	Boron monofluoride anion	²Π	C_∞v
711	BF⁺	Boron monofluoride cation	²Σ	C_∞v
712	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
713	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
714	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
715	BCl	boron monochloride	¹Σ	C_∞v
716	BCl^-	boron monochloride anion	²Π	C_∞v
717	BCl⁺	boron monochloride cation	²Σ	C_∞v
718	AlCl	Aluminum monochloride	¹Σ	C_∞v
719	AlCl^-	aluminum monochloride anion	²Π	C_∞v
720	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
721	ScF	Scandium monofluoride	¹Σ	C_∞v
722	BBr	Boron monobromide	¹Σ	C_∞v
723	GaF	Gallium monofluoride	¹Σ	C_∞v
724	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
725	AlBr	Aluminum monobromide
726	GaCl	Gallium monochloride	¹Σ_G	C_∞v
727	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
728	GaBr	Gallium monobromide
729	CF	Fluoromethylidyne	²Π	C_∞v
730	CF^-	carbon monofluoride anion	¹Σ	C_∞v
731	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
732	CCl	carbon monochloride	²Π	C_∞v
733	CCl^-	carbon monochloride anion	³Σ	C_∞v
734	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
735	SiF	silicon monofluoride	²Π	C_∞v
736	SiF^-	silicon monofluoride anion	³Σ	C_∞v
737	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
738	SiCl	Clorosilylidyne	²Π	C_∞v
739	SiCl^-	silicon monochloride anion	³Σ	C_∞v
740	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
741	CBr	Carbon monobromide	²Π	C_∞v
742	GeF	Germanium monofluoride	²Π	C_∞v
743	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
744	GeCl	Germanium monochloride	²Π	C_∞v
745	GeCl⁺	Germanium monochloride cation
746	SiBr	Silicon monobromide	²Π	C_∞v
747	SiBr⁺	Silicon monobromide cation
748	NF	nitrogen fluoride	³Σ	C_∞v
749	NF	nitrogen fluoride	¹Σ	C_∞v
750	NF^-	nitrogen monofluorine anion	²Π	C_∞v
751	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
752	NCl	nitrogen monochloride	³Σ	C_∞v
753	NCl	nitrogen monochloride	¹Σ	C_∞v
754	NCl^-	nitrogen monochloride anion	²Π	C_∞v
755	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
756	PF	phosphorus monofluoride	³Σ	C_∞v
757	PF	phosphorus monofluoride	¹Δ	C_∞v
758	PF^-	phosphorus monofluoride anion	²Π	C_∞v
759	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
760	PCl	phosphorus chloride	³Σ	C_∞v
761	PCl	phosphorus chloride	¹Σ	C_∞v
762	PCl^-	phosphorus monochloride anion	²Π	C_∞v
763	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
764	AsF	Arsenic monofluoride	³Σ	C_∞v
765	AsF	Arsenic monofluoride	¹Δ	C_∞v
766	NBr	nitrogen monobromide	³Σ^-	C_∞v
767	AsCl	Arsenic monochloride	³Σ	C_∞v
768	PBr	Phosphorus monobromide
769	FO	Oxygen monofluoride	²Π	C_∞v
770	FO^-	flourine oxide anion	¹Σ	C_∞v
771	FO⁺	fluorine monoxide cation	³Σ	C_∞v
772	ClO	Monochlorine monoxide	²Π	C_∞v
773	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
774	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
775	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
776	SF	Monosulfur monofluoride	²Π	C_∞v
777	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
778	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
779	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
780	SCl	sulfur monochloride	²Π	C_∞v
781	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
782	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
783	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
784	BrO	Bromine monoxide	²Π	C_∞v
785	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
786	BrO⁺	Bromine monoxide cation
787	SeF	Selenium monofluoride	²Π	C_∞v
788	SBr	Sulfur monobromide radical
789	SBr⁺	Sulfur monobromide cation
790	SeCl	Selenium monochloride	²Π	C_∞v
791	SeBr	Selenium monobromide
792	BrCl	Bromine monochloride	¹Σ	C_∞v
793	F₂	Fluorine diatomic	¹Σ_g	D_∞h
794	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
795	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
796	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
797	ClF^-	clorine monofluoride anion	²Σ	C_∞v
798	ClF⁺	clorine monofluoride cation	²Π	C_∞v
799	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
800	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
801	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
802	BrF	Bromine monofluoride	¹Σ	C_∞v
803	BrF^-	bromine fluoride anion	²Σ	C_∞v
804	BrCl^-	bromine chloride anion	²Σ	C_∞v
805	BrCl⁺	bromine chloride cation	²Π	C_∞v
806	Br₂	Bromine diatomic	¹Σ_g	D_∞h
807	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
808	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
809	HCF	Fluoromethylene	¹A^'	C_s
810	HCF	Fluoromethylene	³A^"	C_s
811	HCCl	Chloromethylene	¹A^'	C_s
812	HCCl	Chloromethylene	³A^"	C_s
813	HSiF	fluorosilylene
814	HSiCl	Chlorosilylene
815	HSiBr	monobromosilylene
816	CHBr	bromomethylene	¹A^'	C_s
817	CHBr	bromomethylene	³A^"	C_s
818	HOF	Hypofluorous acid	¹A^'	C_s
819	DOCl	Hypochlorous acid-d	¹A^'	C_s
820	HOCl	hypochlorous acid	¹A^'	C_s
821	HOCl⁺	hypochlorous acid cation
822	HOBr	Hypobromous acid	¹A^'	C_s
823	HOBr⁺	Hypobromous acid cation	²A^"	C_s
824	F₂H⁺	Fluorine, protonated	¹A^'	C_s
825	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
826	ClFH⁺	Chlorine fluoride, F-protonated
827	FClH⁺	Chlorine fluoride, Cl-protonated
828	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
829	CH₂Br	bromomethyl radical	²A^'	C_s
830	CH₂Br	bromomethyl radical
831	CH₂F	fluoromethyl radical	²A	C_s
832	CH₂F⁺	fluoromethyl cation
833	CH₂Cl⁺	chloromethyl cation
834	CH₂Cl	chloromethyl radical	²A^'	C_s
835	CH₂Cl	chloromethyl radical	²B₁	C_2v
836	NH₂F	monofluoroamine	¹A^'	C_s
837	NH₂Cl	chloramine	¹A^'	C_s
838	CH₃F⁺	methyl fluoride cation
839	CD₃F	methylfluoride-d3	¹A₁	C_3v
840	CH₃F	Methyl fluoride	¹A₁	C_3v
841	CD₃Cl	methyl chloride d3	¹A₁	C_3v
842	CH₃Cl	Methyl chloride	¹A₁	C_3v
843	CH₃Cl⁺	Methyl chloride cation
844	SiH₃F	monofluorosilane	¹A₁	C_3v
845	SiH₃Cl	chlorosilane	¹A₁	C₁
846	CH₃Br	methyl bromide	¹A₁	C_3v
847	GeH₃F	monofluorogermane
848	GeH₃Cl	monochlorogermane
849	SiH₃Br	bromosilane	¹A₁	C_3v
850	NH₃Cl⁺	protonated monochloroammonia
851	CH₃ClH⁺	methyl chloride, protonated
852	NH₄Cl	Ammonium chloride
853	LiNe⁺	Lithium Neon cation
854	Ne₂	Neon diatomic	¹Σ_g	D_∞h
855	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
856	Ar₂	Argon diatomic	¹S_g	D_∞h
857	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
858	Li₃	Lithium trimer	²B₂	C_2v
859	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
860	C₃	carbon trimer	¹Σ_g	D_∞h
861	C₃	carbon trimer	¹A₁	C_2v
862	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
863	SiC₂	Silicon dicarbide
864	C₃H₃	cyclopropenyl radical	²A^'	C_s
865	C₃H₃^-	Propargyl anion	¹A^'	C_s
866	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
867	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
868	C₃H₄	cyclopropene	¹A₁	C_2v
869	CH₂CCH₂	allene	¹A₁	D_2d
870	CH₃CCH	propyne	¹A^'	C_3v
871	C₃H₅	Allyl radical	²A₂	C_2v
872	C₃H₅	Allyl radical	²A^"	C_s
873	C₃H₅⁺	Allyl cation	¹A₁	C_2v
874	CH₃CHCH	1-propenyl radical	²A^'	C_s
875	C₃H₆	Cyclopropane	¹A₁^'	D_3h
876	CH₂CHCH₃	Propene	¹A^'	C_s
877	C₃H₇	n-Propyl radical	²A^"	C₁
878	C₃H₇⁺	cyclopropane, protonated
879	CH₃CHCH₃	Isopropyl radical	²A	C₂
880	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
881	C₃H₈	Propane	¹A₁	C_2v
882	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
883	Si₃H₈	trisilane
884	LiCN	lithium cyanide	¹Σ	C*V LiCN
885	LiCN	lithium cyanide	¹A^'	C_s
886	LiCN	lithium cyanide	¹Σ	C*V LiNC
887	NaCN	Sodium Cyanide	¹Σ	C_∞v
888	NaCN	Sodium Cyanide	¹A	C_s
889	NaCN	Sodium Cyanide	¹Σ	C_∞v
890	ZnCN	Zinc monocyanide	²Σ	C_∞v
891	ZnNC	Zinc isocyanide	²Σ	C_∞v
892	AlCN	Aluminum monocyanide
893	AlNC	Aluminum isocyanide
894	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
895	CNN	Diazocarbene
896	NCN	Cyanoimidogen	³Σ_g	D_∞h
897	NCN	Cyanoimidogen	¹Σ_g	D_∞h
898	N₃	azide radical	²Π_g	D_∞h
899	N₃^-	azide anion	¹Σ_G	D_∞h
900	N₃⁺	azide cation	³Σ_g	D_∞h
901	N₃⁺	azide cation	³Σ	C_∞v
902	HCCN	cyanomethylene	³A^"	C_s
903	HCCN	cyanomethylene	³Σ	C_∞v
904	HCCN	cyanomethylene
905	HN₃	hydrogen azide	¹A^'	C_s
906	HN₃⁺	Hydrazoic acid cation
907	HNCNH	diiminomethane	¹A	C₂
908	CH₂N₂	diazirine	¹A₁	C_2v
909	CH₂NN	diazomethane	¹A₁	C_2v
910	NH₂CN	cyanamide	¹A^'	C_s
911	NH₂CN	cyanamide	¹A₁	C_2v
912	HNNNH⁺	1,2-Triazadienium
913	NH₂NN⁺	hydrazoic acid, protonated
914	CH₃CN	Acetonitrile	¹A₁	C_3v
915	CH₃CN^-	acetonitrile anion	²E	C_3v
916	CH₃CN^-	acetonitrile anion	²A^'	C_s
917	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
918	CH₃NC	methyl isocyanide	¹A₁	C_3v
919	CHNCH₂	2H-Azirine
920	CHNHCH	1H-Azirine
921	H₂CCNH	Ethenimine
922	H₂CNCH	methyleneaminomethylene
923	HCCNH₂	Ethynamine
924	HCNCH₂⁺	2H-Azirine cation
925	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
926	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
927	NH₂CNH⁺	cyanamide, cn protonated
928	NH₃CN⁺	cyanamide, amine protonated
929	CH₂CHNH	vinylazine	²A^"	CS cis
930	CH₂CHNH	vinylazine	²A^"	CS trans
931	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
932	NHCHNH₂	aminomethanimine	¹A	C₁
933	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
934	CH₃CHNH	ethanimine	¹A^'	CS NH up
935	CH₃CHNH	ethanimine	¹A^'	CS NH down
936	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
937	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
938	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
939	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
940	CH₃CH₂NH₂	Ethylamine
941	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
942	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
943	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
944	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
945	Li₂O	dilithium oxide	¹Σ_g	D_∞h
946	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
947	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
948	Li₂S	dilithium sulfide	¹A₁	C_2v
949	Na₂O	disodium monoxide	¹Σ_g	Linear
950	Na₂O	disodium monoxide	¹A₁	C_2v
951	Na₂S	Sodium sulfide
952	Na₂S	Sodium sulfide
953	LiO₂	Lithium dioxide
954	NaO₂	Sodium superoxide
955	CCO	Dicarbon monoxide	³Σ	C_∞v
956	CCO	Dicarbon monoxide	¹Π	C_∞v
957	NCO	isocyanato radical	²Π	C_∞v
958	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
959	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
960	N₂O	Nitrous oxide	¹Σ	C_∞v
961	N₂O^-	Nitrous oxide anion	²A^'	C_s
962	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
963	NNS	Nitrogen sulfide	¹Σ	C_∞v
964	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
965	CO₂	Carbon dioxide	¹Σ_g	D_∞h
966	CO₂^-	Carbon dioxide anion	²A₁	C_2v
967	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
968	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
969	OCS	Carbonyl sulfide	¹Σ	C_∞v
970	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
971	CS₂	Carbon disulfide	¹Σ_g	D_∞h
972	CS₂^-	Carbon disulfide anion	²A₁	C_2v
973	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
974	TiO₂	Titanium dioxide	¹A₁	C_2v
975	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
976	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
977	OCSe	Carbonyl selenide	¹Σ	C_∞v
978	SCSe	Carbon sulfide selenide
979	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
980	CSe₂	Carbon diselenide	¹A₁	D_∞h
981	NO₂	Nitrogen dioxide	²A₁	C_2v
982	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
983	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
984	NSO	sulfinyl amidogen
985	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
986	SNO	Nitrogen oxide sulfide
987	AsO₂	Aresenic dioxide	²A₁	C_2v
988	O₃	Ozone	¹A₁	C_s
989	SO₂	Sulfur dioxide	¹A₁	C_2v
990	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
991	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
992	SSO	Disulfur monoxide	¹A^'	C_s
993	S₃	Sulfur trimer	¹A₁	C_2v
994	S₃	Sulfur trimer
995	S₃^-	Sulfur trimer anion	²B₁	C_2v
996	S₃⁺	Sulfur trimer cation	²B₂	C_2v
997	SeO₂	Selenium dioxide	¹A₁	C_2v
998	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
999	HCCO	ketenyl radical	²Π	C_∞v
1000	HCCO	ketenyl radical	²A^"	C_s
1001	HCNO	fulminic acid	¹Σ	C_∞v
1002	HCNO	fulminic acid	¹A^'	C_s
1003	HNCS	Isothiocyanic acid
1004	HSCN	thiocyanic acid	¹A^'	C_s
1005	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1006	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1007	HCOO	formate neutral radical	²A^'	C_s
1008	HOCO	Hydrocarboxyl radical	¹A^'	cis
1009	HOCO	Hydrocarboxyl radical	¹A^'	trans
1010	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1011	HNO₂⁺	nitrous acid cation	²A^'	C_s
1012	O₃H⁺	protonated ozone	¹A^'	C_s
1013	O₃H⁺	protonated ozone
1014	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1015	C₂H₂O	Oxirene	¹A₁	C_2v
1016	CH₂CO	Ketene	¹A₁	C_2v
1017	CH₂CO⁺	Ketene cation	²B₁	C_2v
1018	CH₂CS	Thioketene
1019	Be(OH)₂	Beryllium hydroxide
1020	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1021	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1022	NH₂NO	Nitrosamide	¹A	C₁
1023	CH₂O₂	Dioxirane	¹A₁	C_2v
1024	H₂COO	Dioxymethyl radical	²A^'	C_s
1025	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1026	HCOOH	Formic acid	¹A^'	C_s
1027	HCOOH	Formic acid
1028	H₂O₃	Hydrogen trioxide	¹A	C₂
1029	HSSSH	trisulfane	¹A	C₂
1030	HSSSH	trisulfane	¹A^'	C_s
1031	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1032	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1033	BH₃CO	Borane carbonyl	¹A₁	C_3v
1034	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1035	CH₂COH⁺	ketene, protonated
1036	CH₂NOH	formaldoxime	¹A^'	C_s
1037	CH₃NO	nitrosomethane	¹A^'	C_s
1038	CHONH₂	formamide	¹A^'	Planar
1039	CHONH₂	formamide	¹A	Non-Planar
1040	CNOH₃	1,2-oxaziridine	¹A	C₁
1041	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1042	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1043	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1044	CHSNH₂	thioformamide
1045	NHCHSH	Methanimidothioic acid
1046	CH₂OOH	CH2OOH radical	²A	C₁
1047	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1048	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1049	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1050	C₂H₄O⁺	ethylene oxide cation
1051	CH₃CHO	Acetaldehyde	¹A^'	C_s
1052	CH₃CHO⁺	acetaldehyde cation
1053	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1054	C₂H₄S	Thiirane	¹A₁	C_2v
1055	CH₂CHSH	Ethenethiol
1056	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1057	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1058	NH₂CHOH⁺	Formamide, O-protonated
1059	CH₂(OH)₂	methanediol	¹A	C₂
1060	CH₃SSH	Hydrogen methyl disulfide
1061	HSCH₂SH	Methanedithiol
1062	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1063	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1064	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1065	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1066	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1067	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1068	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1069	CH₃OCH₂	methoxymethyl radical	²A	C₁
1070	NH₂CH₂OH	aminomethanol
1071	CH₃CH₂OH	Ethanol	¹A^'	C_s
1072	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1073	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1074	CH₃CH₂SH	ethanethiol	¹A	C₁
1075	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1076	CH₃SCH₃⁺	dimethyl sulfide cation
1077	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1078	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1079	H₂OCH₃OH	water methanol dimer	¹A	C₁
1080	CuF₂	Copper difluoride	²Π_g	D_∞h
1081	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1082	FCN	Cyanogen fluoride	¹Σ	C_∞v
1083	ClCN	chlorocyanogen	¹Σ	C_∞v
1084	BrCN	Cyanogen bromide	¹Σ	C_∞v
1085	FBO	Boron monofluoride monoxide
1086	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1087	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1088	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1089	BeBr₂	Beryllium bromide
1090	FCO	Carbonyl fluoride	²A^'	C_s
1091	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1092	ClCO	carbonyl monochloride	²A^'	C_s
1093	BF₂	Boron difluoride radical	²A₁	C_2v
1094	FNO	Nitrosyl fluoride	¹A^'	C_s
1095	ClNO	Nitrosyl chloride	¹A^'	C_s
1096	FNS	Thionitrosyl fluoride	¹A^'	C_s
1097	FSN	Thiazyl fluoride	¹A^'	C_s
1098	OPCl	Phosphorus oxychloride
1099	BrNO	Nitrosyl bromide	¹A^'	C_s
1100	CF₂	Difluoromethylene	¹A₁	D_∞h
1101	CF₂	Difluoromethylene	³B₁	C_2v
1102	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1103	CFCl	chlorofluoromethylene	¹A^'	C_s
1104	SiF₂	Silicon difluoride	¹A₁	C_2v
1105	SiF₂	Silicon difluoride	³B₁	C_2v
1106	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1107	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1108	GeF₂	Germanium difluoride	¹A₁	C_2v
1109	GeCl₂	Germanium dichloride	¹A₁	C_2v
1110	CBr₂	dibromomethylene	¹A₁	C_2v
1111	CBr₂	dibromomethylene	³B₁	C_2v
1112	FOO⁺	Fluorine dioxide cation
1113	OClO	Chlorine dioxide	²B₁	D_∞h
1114	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1115	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1116	ClSO	Sulfur chloride oxide	²A^"	C_s
1117	BrOO	Bromine dioxide
1118	OBrO	Bromine dioxide radical	²B₁	C_2v
1119	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1120	PF₂	Phosphorus difluoride
1121	PF₂⁺	Phosphorus difluoride cation
1122	FClO	chlorosyl fluoride	¹A^'	C_s
1123	F₂O	Difluorine monoxide	¹A₁	C_2v
1124	ClOF	Chlorine hypofluorite	¹A^'	C_s
1125	SF₂	sulfur difluoride	¹A₁	C_2v
1126	SF₂^-	sulfur difluoride anion	²A^'	C_s
1127	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1128	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1129	SCl₂	Sulfur dichloride	¹A₁	C_2v
1130	SeF₂	Selenium difluoride
1131	BrOCl	Bromine hypochlorite	¹A^'	C_s
1132	SeCl₂	Selenium Dichloride
1133	SBr₂	Sulfur dibromide
1134	SeBr₂	Selenium dibromide
1135	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1136	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1137	Br₃^-	tribromide anion
1138	SFCl	Sulfur chloride fluoride
1139	HCCF	Fluoroacetylene	¹Σ	C_∞v
1140	HCCCl	Chloroacetylene	¹Σ	C_∞v
1141	HCCBr	bromoacetylene	¹Σ	C_∞v
1142	HFCO	formyl fluoride	¹A^'	C_s
1143	HFCO⁺	formyl fluoride cation	²A^'	C_s
1144	COHCl	Formyl chloride	¹A^'	C_s
1145	COHBr	Formyl bromide	¹A^'	C_s
1146	CHCl₂	dichloromethyl radical	²B₁	C_2v
1147	CHCl₂	dichloromethyl radical	²A^'	C_s
1148	CHF₂	difluoromethyl radical	²A	C_s
1149	CHF₂⁺	difluoromethyl cation
1150	CHFCl	Chlorofluoromethyl radical
1151	CHFCl⁺	Chlorofluoromethyl cation
1152	CHCl₂⁺	dichloromethyl cation
1153	CHBr₂	dibromomethyl radical
1154	HOClO	Chlorous acid	¹A	C₁
1155	NHF₂	difluoramine
1156	NHCl₂	dichloroamine
1157	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1158	CH₂FCl	fluorochloromethane	¹A^'	C_s
1159	SiH₂F₂	difluorosilane
1160	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1161	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1162	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1163	CH₂Br₂	dibromomethane	¹A₁	C_2v
1164	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1165	CH₃MgBr	Methyl Magnesium Bromide
1166	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1167	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1168	C₂H₃Br	vinyl bromide	¹A^'	C_s
1169	CH₂FOH	fluoromethanol
1170	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1171	CHClCH₃	1-chloroethyl radical	²A	C₁
1172	C₂H₅F	fluoroethane	¹A^'	C_s
1173	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1174	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1175	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1176	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1177	C₄	Carbon tetramer	³Σ_g	D_∞h
1178	C₄	Carbon tetramer
1179	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1180	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1181	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1182	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1183	C₄H₄	cyclobutadiene	¹A_g	D_2h
1184	C₄H₄	Tetrahedrane
1185	C₄H₆	1-Methylcyclopropene	¹A	C₁
1186	C₄H₆	Cyclobutene	¹A₁	C_2v
1187	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1188	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1189	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1190	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1191	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1192	C₄H₈	methylcyclopropane	¹A^'	C_s
1193	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1194	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1195	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1196	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1197	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1198	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1199	Li₃N	trilithium nitride	¹A^'	D_3h
1200	Li₃N	trilithium nitride	¹A₁	C_3v
1201	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1202	As₄	Arsenic tetramer	¹A₁	T_d
1203	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1204	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1205	H₂CNCN	cyanamide, methylene
1206	HNCCNH	Ethenediimine
1207	C₃H₃N	acrylonitrile	¹A^'	C_s
1208	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1209	CH₃N₃	methyl azide	¹A^'	C_s
1210	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1211	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1212	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1213	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1214	CH₅N₃	Guanidine	¹A	C₁
1215	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1216	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1217	H₂NCHCHNH₂	diaminoethylene
1218	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1219	CH₆N₃⁺	guanidinium	¹A₁	D₃
1220	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1221	CH₇N₃	triaminomethane
1222	C₄H₈	cyclobutane	¹A₁	D_2d
1223	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1224	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1225	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1226	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1227	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1228	N(SiH₃)₃	trisilylamine
1229	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1230	(CH₃)₃NH⁺	protonated trimethyl amine
1231	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1232	Na₂O₂	disodium dioxide
1233	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1234	ONNO	NO dimer	¹A₁	cis C2V
1235	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1236	CS₃^--	Carbonotrithioate
1237	NO₃^-	nitrate anion	¹A₁^'	D_3h
1238	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1239	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1240	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1241	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1242	SO₃^--	Sulfate dianion
1243	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1244	SeO₃	selenium trioxide	¹A₁^'	D_3h
1245	S₄	Sulfur tetramer
1246	S₄	Sulfur tetramer
1247	S₄	Sulfur tetramer
1248	HCO₃^-	bicarbonate anion
1249	HNO₃	Nitric acid	¹A^'	C_s
1250	NH₂NO₂	nitramide	¹A^'	C_s
1251	C₃H₂O	Propadienal
1252	C₃H₂O	Propadienal
1253	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1254	H₂CO₃	Carbonic acid	¹A₁	C_2v
1255	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1256	H₂SO₃	Sulfurous acid	¹A^'	C_s
1257	CH₃NCO	methylisocyante
1258	HOCH₂CN	cyanomethanol
1259	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1260	CH₃ONO	Methyl nitrite	¹A^'	C₁
1261	NH₂COOH	Carbamic acid	¹A^'	C_s
1262	NH₂COOH	Carbamic acid	¹A	C₁
1263	H₃AlO₃	Aluminum hydroxide
1264	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1265	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1266	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1267	C₃H₄O	Methylketene	¹A^'	C_s
1268	CH₂CHCHO	Acrolein	¹A^'	C_s
1269	CH₂CHCHO	Acrolein
1270	NH₂CONH₂	Urea	¹A	C₂
1271	NH₂CONH₂	Urea	¹A^'	C_s
1272	NH₂CONH₂	Urea	¹A₁	C_2v
1273	CH₃COOH	Acetic acid	¹A^'	C_s
1274	CH₃OCHO	methyl formate	¹A^'	C_s
1275	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1276	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1277	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1278	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1279	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1280	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1281	CH₂C(OH)NH₂	1-amino vinyl alchohol
1282	CH₃C(OH)=NH	Ethaninidic acid
1283	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1284	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1285	CH₃CONH₂	Acetamide	¹A^'	C₁
1286	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1287	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1288	CH₃CSNH₂	Ethanethioamide
1289	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1290	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1291	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1292	C₃H₅OH	Cyclopropanol	¹A	C₁
1293	C₃H₆O	2-Propen-1-ol	¹A	C₁
1294	C₃H₆O	Acetone enol	¹A^'	C_s
1295	C₃H₆O	Oxetane	¹A₁	C_2v
1296	C₃H₆O	Oxetane	¹A^'	C_s
1297	C₃H₆O	Propylene oxide	¹A	C₁
1298	CH₃CH₂CHO	Propanal	¹A^'	C_s
1299	CH₃COCH₃	Acetone	¹A₁	C_2v
1300	CH₃COCH₃^-	acetone anion	²A^'	C_s
1301	C₃H₆S	Thietane	¹A^'	C_s
1302	C₃H₆S	Thiirane, methyl-	¹A	C₁
1303	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1304	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1305	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1306	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1307	C₃H₇OH	1-Propanol	¹A^'	C_s
1308	C₃H₇OH	1-Propanol
1309	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1310	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1311	Li₂F₂	Lithium fluoride dimer
1312	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1313	FNO₂	Nitryl fluoride	¹A₁	C_2v
1314	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1315	ClNO₂	Nitryl chloride	¹A₁	C_2v
1316	ClONO	chlorine nitrite	¹A^'	CS cis
1317	BrONO	Bromine nitrite	¹A^'	CS trans
1318	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1319	CF₂O	Carbonic difluoride	¹A₁	C_2v
1320	CF₂O⁺	Carbonic difluoride cation
1321	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1322	CCl₂O	Phosgene	¹A₁	C_2v
1323	Cl₂CS	Thiophosgene	¹A₁	C_2v
1324	COBr₂	Carbonic dibromide	¹A₁	C_2v
1325	BF₃	Borane, trifluoro-	¹A^'	D_3h
1326	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1327	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1328	BF₃⁺	boron trifluoride cation
1329	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1330	BClF₂	Chlorodifluoroborane
1331	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1332	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1333	BCl₃⁺	Boron Trichloride cation
1334	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1335	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1336	BBr₃	Boron tribromide	¹A₁^'	D_3h
1337	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1338	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1339	CF₂Cl	difluorochloromethyl radical
1340	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1341	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1342	CFCl₂	dichlorofluoromethyl radical
1343	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1344	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1345	CBr₃	tribromomethyl radical
1346	FOOF	Perfluoroperoxide	¹A	C₂
1347	ClO₂F	Chloryl fluoride	¹A^'	C_s
1348	F₂SO	Thionyl Fluoride	¹A^'	C_s
1349	ClOOCl	Dichlorine dioxide	¹A	C₂
1350	FSSF	Difluorodisulfane	¹A	C₂
1351	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1352	SOCl₂	thionyl chloride	¹A^'	C_s
1353	SSCl₂	Thiothionyl chloride
1354	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1355	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1356	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1357	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1358	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1359	NCl₃	nitrogen trichloride	¹A₁	C_3v
1360	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1361	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1362	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1363	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1364	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1365	SF₃	Sulfur trifluoride	²A^'	C_s
1366	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1367	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1368	BrF₃	Bromine trifluoride	¹A₁	C_2v
1369	HClO₃	Chloric Acid	¹A^'	C_s
1370	HClO₃	Chloric Acid	¹A	C₁
1371	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1372	SiHF₃	trifluorosilane
1373	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1374	CDCl₃	trichloromethane-d	¹A₁	C_3v
1375	CHCl₃	Chloroform	¹A₁	C_3v
1376	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1377	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1378	CHFClBr	fluorochlorobromomethane	¹A	C₁
1379	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1380	CHBr₂F	dibromofluoromethane
1381	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1382	CHBr₃	bromoform	¹A₁	C_3v
1383	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1384	AsF₃H⁺	Arsenic trifluoride, protonated
1385	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1386	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1387	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1388	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1389	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1390	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1391	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1392	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1393	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1394	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1395	CH₃COF	Acetyl fluoride	¹A^'	NULL
1396	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1397	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1398	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1399	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1400	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1401	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1402	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1403	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1404	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1405	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1406	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1407	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1408	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1409	CH₂CHCH₂F	Allyl Fluoride
1410	CH₂CHCH₂F	Allyl Fluoride
1411	CH₃CHCHF	trans-1-Fluoro-1-propene
1412	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1413	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1414	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1415	CH₂FCH₂OH	2-fluoroethanol
1416	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1417	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1418	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1419	CH₂FCH₂CH₃	1-Fluoropropane
1420	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1421	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1422	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1423	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1424	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1425	B₅H₉	pentaborane9
1426	C₅H₄	pentatetraene
1427	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1428	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1429	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1430	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1431	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1432	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1433	C₅H₆	Propellane	¹A₁	D_3h
1434	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1435	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1436	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1437	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1438	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1439	C₅H₈	1-pentyne	¹A^'	C_s
1440	C₅H₈	Bicyclo[1.1.1]pentane
1441	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1442	C₅H₈	Cyclopentene	¹A^'	C_s
1443	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1444	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1445	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1446	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1447	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1448	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1449	C₃H₂N₂	Malononitrile	¹A₁	C_s
1450	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1451	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1452	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1453	C₄H₄N	pyrrolide radical	²A₂	C_2v
1454	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1455	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1456	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1457	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1458	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1459	C₄H₅N	Pyrrole	¹A₁	C_2v
1460	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1461	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1462	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1463	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1464	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1465	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1466	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1467	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1468	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1469	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1470	B₂O₃	diboron trioxide
1471	B₂O₃	diboron trioxide
1472	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1473	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1474	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1475	HOONO₂	peroxy nitric acid	¹A	C₁
1476	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1477	CHOOCHO	diformyl ether
1478	H₂SO₄	Sulfuric acid	¹A	C₁
1479	H₂SeO₄	Selenic acid	¹A	C₂
1480	C₃H₃NO	Isoxazole	¹A^'	C_s
1481	C₃H₃NO	Oxazole	¹A^'	C_s
1482	C₃H₃NS	Thiazole
1483	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1484	C₄H₄O	Furan	¹A₁	C₂
1485	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1486	C₄H₄S	Thiophene	¹A₁	C_2v
1487	C₄H₄Se	selenophene
1488	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1489	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1490	HOCHCCHOH	allenediol	¹A	C₂
1491	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1492	C₂H₄O₃	trioxolane124	¹A	C₂
1493	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1494	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1495	H₂NCH₂COOH	Glycine	¹A^'	C_s
1496	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1497	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1498	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1499	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1500	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1501	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1502	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1503	CH₂CHSCHCH₂	Divinyl sulfide
1504	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1505	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1506	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1507	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1508	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1509	C₃H₇NO	dimethylformamide	¹A^'	C_s
1510	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1511	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1512	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1513	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1514	C₄H₁₀O	1-Butanol	¹A^'	C_s
1515	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1516	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1517	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1518	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1519	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1520	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1521	C₄H₉SH	1-Butanethiol
1522	ClONO₂	Chlorine nitrate	¹A^'	C_s
1523	BrONO₂	Bromine nitrate	¹A^'	C_s
1524	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1525	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1526	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1527	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1528	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1529	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1530	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1531	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1532	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1533	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1534	CCl₄	Carbon tetrachloride	¹A₁	T_d
1535	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1536	CBrCl₂F	bromodichlorofluoromethane
1537	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1538	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1539	CBr₂ClF	dibromochlorofluoromethane
1540	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1541	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1542	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1543	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1544	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1545	SeF₄	Selenium tetrafluoride
1546	SCl₄	Sulfur tetrachloride
1547	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1548	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1549	HClO₄	perchloric acid	¹A	C_s
1550	CF₃OH	trifluoromethanol	¹A^'	C_s
1551	CH₂ClCCCl	1,3-dichloropropyne
1552	CHCl₂CCH	3,3-dichloropropyne
1553	CHCl₂CHO	dichloroacetaldehyde
1554	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1555	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1556	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1557	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1558	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1559	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1560	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1561	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1562	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1563	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1564	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1565	CH₂FCH₂CH₂F	1,3-difluoropropane
1566	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1567	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1568	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1569	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1570	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1571	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1572	C₂H₂N₂O	Furazan
1573	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1574	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1575	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1576	C₆H₅^-	phenyl anion	¹A₁	C_2v
1577	C₆H₆	Prismane
1578	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1579	C₆H₆	Benzene	¹A_1g	D_6h
1580	C₆H₆	Benzvalene	¹A₁	C_2v
1581	C₆H₆	Dewar Benzene
1582	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1583	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1584	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1585	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1586	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1587	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1588	C₆H₁₀	1-Hexyne	¹A^'	C_s
1589	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1590	C₆H₁₀	cyclohexene	¹A	C₂
1591	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1592	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1593	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1594	C₆H₁₂	hex-1-ene	¹A^'	C_s
1595	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1596	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1597	C₅H₅N	Pyridine	¹A₁	C_2v
1598	C₆H₆	Fulvene	¹A₁	C_2v
1599	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1600	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1601	C₅H₉N	Pentanenitrile	¹A^'	C_s
1602	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1603	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1604	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1605	C₅H₁₁N	Piperidine	¹A^'	NH axial
1606	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1607	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1608	C₃H₂O₃	vinylene carbonate
1609	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1610	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1611	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1612	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1613	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1614	C₅H₆O	2H-Pyran
1615	C₅H₆O	Pentadienal
1616	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1617	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1618	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1619	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1620	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1621	C₅H₈O	Cyclopentanone	¹A	C₂
1622	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1623	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1624	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1625	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1626	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1627	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1628	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1629	C₄F₂	difluorobutadiyne
1630	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1631	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1632	C₂ClF₃	Ethene, chlorotrifluoro-
1633	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1634	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1635	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1636	C₂Br₄	tetrabromoethene
1637	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1638	SiF₅^-	silicon pentafluoride anion
1639	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1640	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1641	SF₅	Sulfur pentafluoride	²A₁	C_4v
1642	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1643	BrF₅	bromine pentafluoride	¹A₁	C_4v
1644	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1645	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1646	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1647	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1648	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1649	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1650	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1651	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1652	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1653	C₄H₈O₂	Butanoic acid	¹A	C₁
1654	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1655	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1656	C₆H₅CH₃	toluene	¹A^'	C_s
1657	C₇H₁₂	Norbornane	¹A₁	C_2v
1658	C₇H₁₄	cycloheptane	¹A	C₂
1659	CH(CN)₃	tricyanomethane
1660	HN=C=C(CN)₂	Dicyanoketenimine
1661	C₆H₅NH₂	aniline	¹A^'	C_s
1662	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1663	C₆H₁₃N	cyclohexanamine	¹A	C₁
1664	C₅H₄O₂	furfural	¹A^'	OCCO cis
1665	C₅H₄O₂	furfural	¹A^'	OCCO trans
1666	C₆H₅OH	phenol	¹A^'	C_s
1667	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1668	C₅H₈O₂	Acetylacetone	¹A	C₂
1669	C₇H₁₀	Norbornene
1670	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1671	C₆H₁₂O	Oxepane
1672	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1673	F₂CCCF₂	tetrafluoroallene
1674	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1675	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1676	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1677	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1678	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1679	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1680	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1681	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1682	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1683	C₆H₅Br	bromobenzene	¹A₁	C_2v
1684	C₈H₆	Calicene	¹A₁	C_2v
1685	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1686	C₈H₈	cubane	¹A_1G	O_h
1687	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1688	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1689	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1690	S₄N₄	Tetrasulfur tetranitride
1691	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1692	C₆H₅OCH₃	Anisole	¹A^'	C_s
1693	C₅H₉NO₂	Proline	¹A	C₁
1694	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1695	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1696	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1697	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1698	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1699	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1700	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1701	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1702	C₆H₄Cl₂	1,4-dichlorobenzene
1703	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1704	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1705	C(CN)₄	tetracyanomethane	¹A₁	T_d
1706	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1707	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1708	CH₃COC₆H₅	acetophenone	¹A	C₁
1709	C₃F₆	hexafluoropropene
1710	C₁₀H₈	Azulene	¹A₁	C_2v
1711	C₁₀H₈	naphthalene	¹A_g	D_2h
1712	C₁₀H₁₀	bullvalene
1713	C₁₀H₂₂	Decane	¹A_G	C_2h
1714	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1715	C₁₂H₈	biphenylene	¹A_g	D_2h
1716	S₂F₁₀	disulphur decafluoride
1717	C₁₃H₁₀	Fluorene
1718	C₁₄H₁₄	Bibenzyl	¹A	C₂
1719	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	H₃⁺	hydrogen trimer cation	h3+
4	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	Ca	Calcium atom	ca
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	CaH	Calcium monohydride	cah
21	CaH⁺	Calcium monohydride cation	cah+
22	ZnH	Zinc monohydride	znh
23	CaH₂	Calcium Hydride	cah2
24	ZnH₂	Zinc hydride	znh2
25	AlH₄^-	Aluminum tetrahydride anion	alh4-
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	LiK	Lithium Potassium	lik
56	NaK	Sodium Potassium	nak
57	NaK⁺	Sodium Potassium diatomic cation	nak+
58	K₂	Potassium diatomic	k2
59	Cu₂	Copper diatomic	cu2
60	Ca₂	Calcium diatomic	ca2
61	CaC	Calcium monocarbide	cac
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	AlN	Aluminum nitride	aln
68	TiN	Titanium mononitride	tin
69	SbN	Antimony nitride	sbn
70	HNB	hydrogen nitrogen boron	hnb
71	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
72	KO	Potassium monoxide	ko
73	KO⁺	Potassium monoxide cation	ko+
74	CaO	Calcium monoxide	cao
75	CaS	Calcium sulfide	cas
76	CSe⁺	Carbon monoselenide cation	cse+
77	SeS⁺	selenium monosulfide cation	ses+
78	TeO	Tellurium monoxide	teo
79	Se₂^-	selenium diatomic anion	se2-
80	Se₂⁺	selenium diatomic cation	se2+
81	Te₂	Tellurium diatomic	te2
82	KOH	Potassium hydroxide	koh
83	CaOH	Calcium monohydroxide	caoh
84	KF	Potassium Fluoride	kf
85	KCl	Potassium Chloride	kcl
86	CuCl	Copper monochloride	cucl
87	NaBr^-	sodium bromide anion	nabr-
88	NaBr⁺	sodium bromide cation	nabr+
89	KBr	Potassium Bromide	kbr
90	LiI	Lithium Iodide	lii
91	NaI	Sodium Iodide	nai
92	KI	Potassium Iodide	ki
93	CaF	Calcium monofluoride	caf
94	CaCl	calcium monochloride	cacl
95	ZnF^-	Zinc monofluoride anion	znf-
96	ZnF⁺	Zinc monofluoride cation	znf+
97	ZnCl	Zinc monochloride	zncl
98	CaBr	Calcium monobromide	cabr
99	AlI	Aluminum monoiodide	ali
100	CF^-	carbon monofluoride anion	cf-
101	SbF	Antimony monofluoride	sbf
102	SbCl	Antimony monochloride	sbcl
103	IO	Iodine monoxide	io
104	BrF⁺	bromine fluoride cation	brf+
105	IF	Iodine monofluoride	if
106	ICl	Iodine monochloride	icl
107	IBr	Iodine monobromide	ibr
108	I₂	Iodine diatomic	i2
109	I₂⁺	Iodine diatomic cation	i2+
110	HOI	Hypoiodous acid	hoi
111	FHF	Hydrogen difluoride	fhf
112	H₂F₂	Hydrogen fluoride dimer	h2f2
113	CH₃I	methyl iodide	ch3i
114	SiH₃I	Silyl Iodide	sih3i
115	C₃H₃	Propargyl radical	propargyl
116	Zn(CH₃)₂	dimethyl zinc	dmz
117	KCN	Potassium cyanide	kcn
118	CuCN	Copper cyanide	cucn
119	HCNN	diazomethyl radical	hcnn
120	C₂H₅N	Aziridine	c2h5n
121	CH₂CHNH₂	aminoethene	aminoethene
122	NH₂BHNH₂	diaminoborane	nh2bhnh2
123	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
124	CNO^-	fulminate	cno-
125	NCO^-	cyanate	nco-
126	SCN	thiocyanato radical	scn
127	SCN^-	thiocyanide anion	scn-
128	BO₂	Boron dioxide	bo2
129	SiO₂	silicon dioxide	sio2
130	SCTe	Carbon sulfide Telluride	scte
131	PO₂	Phosphorus dioxide	po2
132	PO₂^-	Phosphorus dioxide anion	po2-
133	O₃^-	Ozone anion	o3-
134	O₃⁺	Ozone cation	o3+
135	TeO₂	Tellurium Dioxide	teo2
136	CS₂H⁺	Carbon disulfide, protonated	cs2h+
137	HNCO	Isocyanic acid	hnco
138	HOCN	cyanic acid	hocn
139	HCO₂^-	formate anion	hco2-
140	HNNO	nitrosoazane	hnno
141	HNO₂	Nitrous acid	hno2
142	HCCOH	ethynol	hccoh
143	CH₂CHO	Vinyloxy radical	ch2cho
144	CH₃CO	Acetyl radical	ch3co
145	CH₃CO^-	Acetyl anion	ch3co-
146	CH₃CO⁺	acetyl cation	ch3co+
147	CH₃OO	methylperoxy radical	ch3oo
148	CH₂CHOH	ethenol	ch2choh
149	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
150	CH₃OOH	Methyl peroxide	ch3ooh
151	ZnF₂	Zinc difluoride	znf2
152	ICN	Cyanogen iodide	icn
153	MgCl₂	Magnesium dichloride	mgcl2
154	CaCl₂	Calcium Chloride	cacl2
155	ZnCl₂	Zinc dichloride	zncl2
156	CaBr₂	Calcium dibromide	cabr2
157	CaF₂	Calcium difluoride	caf2
158	INO	Nitrosyl iodide	ino
159	CF₂^-	Difluoromethylene anion	cf2-
160	CCl₂	dichloromethylene	ccl2
161	CCl₂⁺	dichloromethylene cation	ccl2+
162	SiCl₂	Dichlorosilylene	sicl2
163	FOO	Dioxygen monofluoride radical	foo
164	ClOO	chloroperoxy radical	cloo
165	ClOO⁺	chloroperoxy cation	cloo+
166	ClS₂	Sulfur chloride	cls2
167	NF₂	Difluoroamino radical	nf2
168	Cl₂O	Dichlorine monoxide	cl2o
169	BrOBr	Bromine oxide	brobr
170	I₃^-	triiodide	i3-
171	HCCF⁺	fluoroacetylene cation	hccf+
172	BHF₂	Difluoroborane	bhf2
173	BHCl₂	Borane, dichloro-	bhcl2
174	CH₂FI	fluoroiodomethane	ch2fi
175	CH₂ClI	chloroiodomethane	ch2cli
176	CH₂BrI	bromoiodomethane	ch2bri
177	CH₂I₂	Diiodomethane	ch2i2
178	CH₂CHF⁺	fluoroethene cation	ch2chf+
179	C₂H₃I	Vinyl iodide	c2h3i
180	CH₃OCl	methyl hypochlorite	ch3ocl
181	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
182	C₂H₅I	Ethyl iodide	c2h5i
183	XeF₂	Xenon difluoride	xef2
184	H₂CCCCH₂	Butatriene	h2cccch2
185	CH₃CCCH₃	2-Butyne	c503173
186	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
187	B(CH₃)₃	trimethylborane	bme3
188	Al(CH₃)₃	trimethyl aluminum	tma
189	C(CH₃)₃	Tert-butyl radical	tbutyl
190	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
191	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
192	SiH(CH₃)₃	trimethylsilane	trimsi
193	C₂N₂⁺	Cyanogen cation	c2n2+
194	P₄	Phosphorus tetramer	p4
195	C₃H₇N	Azetidine	azet
196	CH₃NHNHCH₃	dimethyl hydrazine	dmh
197	Li₂O₂	dilithium dioxide	li2o2
198	K₂O₂	dipotassium dioxide	k2o2
199	B₂O₂	Diboron dioxide	b2o2
200	CO₃	Carbon trioxide	co3
201	CO₃^--	carbonate	co3--
202	NO₃	Nitrogen trioxide	no3
203	TeO₃	Tellurium trioxide	teo3
204	HSO₃	Hydroxysulfonyl radical	hso3
205	C₂H₂CO	cyclopropenone	c2h2co
206	HCCCHO	2-propynal	hcccho
207	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
208	H₂CS₃	thiocarbonic acid	h2cs3
209	C₂H₃NO	Nitrosoethylene	c2h3no
210	CH₃COO^-	acetate anion	ch3coo-
211	H₃BO₃	Boric acid	h3bo3
212	C₃H₄O	allenol	c9000071
213	NH₂CONH₂⁺	Urea cation	urea+
214	NH₂CSNH₂	Thiourea	thiourea
215	C₂H₄O₂	1,3-dioxetane	c2h4o2
216	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
217	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
218	C₂H₅OO	ethylperoxy radical	c2h5oo
219	C₂H₆O₂	1,2-Ethanediol	ethdiol
220	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
221	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
222	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
223	CH₃OC₂H₅	Ethane, methoxy-	etome
224	C₃H₇SH	1-Propanethiol	prsh
225	CH₃CHSHCH₃	2-Propanethiol	isoprsh
226	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
227	Na₂F₂	Sodium Fluoride Dimer	na2f2
228	Na₂Cl₂	Disodium dichloride	na2cl2
229	C₂F₂	difluoroacetylene	c2f2
230	C₂Cl₂	dichloroacetylene	c2cl2
231	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
232	AlF₂Cl	Aluminum chloride difluoride	alclf2
233	AlFCl₂	Aluminum dichloride fluoride	alcl2f
234	AlCl₃	Aluminum trichloride	alcl3
235	AlBr₃	Aluminum Bromide	albr3
236	ClO₃	Chlorine trioxide	clo3
237	ClO₃^-	chlorate anion	clo3-
238	BrO₃^-	Bromate anion	bro3-
239	CF₃	Trifluoromethyl radical	cf3
240	CCl₃	Trichloromethyl radical	ccl3
241	CCl₃^-	Trichloromethyl anion	ccl3-
242	SiCl₃	trichlorosilyl radical	sicl3
243	SeOCl₂	selenium oxychloride	seocl2
244	SbF₃	Antimony Trifluoride	sbf3
245	SbCl₃	Antimony Trichloride	sbcl3
246	AsBr₃	Arsenic tribromide	asbr3
247	NI₃	Nitrogen triiodide	ni3
248	PI₃	Phosphorus triiodide	pi3
249	ClSSCl	Disulfur dichloride	s2cl2
250	IF₃	iodone trifluoride	if3
251	CHF₂Cl	difluorochloromethane	chf2cl
252	CHF₂I	difluoroiodomethane	chf2i
253	CHFClI	fluorochloroiodomethane	chfcli
254	CHCl₂I	dichloroiodomethane	chcl2i
255	CHI₃	Iodoform	chi3
256	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
257	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
258	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
259	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
260	CH₂CFCH₃	2-fluoropropene	2fpro
261	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
262	C₅H₅	cyclopentadienyl radical	c5h5
263	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
264	C₅H₇	1,3-pentadienyl radical	pdyl
265	C₅H₈	1,2-Pentadiene	c591957
266	C₅H₈	1,4-Pentadiene	c591935
267	C₅H₈	2,3-Pentadiene	c591968
268	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
269	C₅H₁₀	1-Butene, 2-methyl-	c563462
270	C₅H₁₀	2-Butene, 2-methyl-	c513359
271	C₅H₁₀	2-Pentene, (E)-	c646048
272	C₅H₁₀	Cyclopentane	c287923
273	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
274	C₅H₁₂	Pentane	pentane
275	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
276	Si(CH₃)₄	tetramethylsilane	tms
277	C₂H₃N₃	1H-1,2,4-Triazole	c288880
278	C₃H₄N₂	1H-Pyrazole	1hpyraz
279	C₃H₄N₂	4H-Imidazole	imid4h
280	C₄H₅N	2H-pyrrole	pyrrole2
281	C₄H₅N	3H-pyrrole	pyrrole3
282	C₄H₅N	Cyclopropanecarbonitrile	c5500210
283	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
284	C₃H₆N₂	3-Aminopropionitrile	c151188
285	C₅H₈	Spiropentane	c157404
286	C₄H₉N	Cyclobutylamine	cbam
287	C₄H₉N	Pyrrolidine	pyrrolidine
288	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
289	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
290	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
291	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
292	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
293	CaCO₃	Calcium Carbonate	caco3
294	PO₄^---	phosphate	po4---
295	SO₄^--	sulfate	so4--
296	HSO₄^-	bisulfate anion	hso4-
297	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
298	CHOCOOH	oxo acetic acid	oaa
299	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
300	H₃PO₄	Phosphoric Acid	h3po4
301	C₄H₄O	Furan	furan
302	C₄H₄O⁺	Furan cation	furan+
303	C₃H₄O₂	2-Propenoic acid	propenoic2
304	C₃H₄O₂	propanedial	propanedial
305	C₃H₄O₂	propenalol	propenalol
306	CH₂CHCONH₂	Acrylamide	c79061
307	CH₅N₃S	Hydrazinecarbothioamide	c79196
308	C₄H₆O	cis-2-butenal	butenal2c
309	C₄H₆O	Furan, 2,3-dihydro-	furan23h
310	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
311	C₂H₆N₂O	Urea, methyl-	c598505
312	C₃H₆O₂	1,3-Dioxolane	dioxolane
313	C₃H₇NO	Propanamide	propanam
314	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
315	C₄H₈O	Cyclobutanol	c2919235
316	C₄H₈O	Furan, tetrahydro-	thf
317	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
318	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
319	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
320	C₃H₈O₂	Methane, dimethoxy-	c109875
321	C₃H₈O₂	Propylene glycol	c57556
322	C₃H₈S₂	1,3-Propanedithiol	c109808
323	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
324	C₄H₁₀O	Propane, 2-methoxy-	c598538
325	C₄H₁₀O⁺	1-Butanol cation	butanol1+
326	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
327	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
328	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
329	FNO₃	Fluorine nitrate	fno3
330	TiCl₄	Titanium tetrachloride	ticl4
331	ClO₄^-	perchlorate anion	clo4-
332	BF₄^-	tetrafluoroboron anion	bf4-
333	F₃NO	Nitrogen trifluoride oxide	f3no
334	Cl₃PO	Phosphoryl chloride	pcl3o
335	CF₄	Carbon tetrafluoride	cf4
336	SiF₄	Silicon tetrafluoride	sif4
337	CCl₄⁺	Carbon tetrachloride cation	ccl4+
338	SiCl₄	Silane, tetrachloro-	sicl4
339	CF₃I	trifluoroiodomethane	cf3i
340	CBrCl₃	Methane, bromotrichloro-	cbrcl3
341	CCl₃I	trichloroiodomethane	ccl3i
342	CFClBrI	fluorochlorobromoiodomethane	cfclbri
343	CF₂I₂	difluorodiiodomethane	cf2i2
344	CBr₄	Carbon tetrabromide	cbr4
345	CCl₂I₂	dichlorodiiodomethane	ccl2i2
346	SiBr₄	Silicon tetrabromide	sibr4
347	CBr₃I	tribromoiododmethane	cbr3i
348	GeBr₄	Germanium tetrabromide	gebr4
349	CI₄	tetraiodomethane	ci4
350	SiI₄	silicon tetraiodide	sii4
351	CHClCCl₂	Trichloroethylene	chclccl2
352	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
353	HSO₃F	Fluorosulfonic acid	hso3f
354	CHClCCHCl	1,3-dichloroallene	chclcchcl
355	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
356	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
357	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
358	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
359	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
360	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
361	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
362	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
363	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
364	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
365	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
366	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
367	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
368	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
369	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
370	C₄H₉F	1-fluorobutane	butaf1
371	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
372	XeF₄	Xenon tetrafluoride	xef4
373	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
374	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
375	C₆H₄	Benzyne	benzyne
376	C₆H₅	phenyl	phenyl
377	C₆H₆	2,4-Hexadiyne	hexadiyne
378	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
379	C₆H₆⁺	Benzene cation	c6h6+
380	C₆H₈	(E)-hexa-1,3,5-triene	c821078
381	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
382	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
383	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
384	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
385	C₆H₈	3-Methylenecyclopentene	c930267
386	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
387	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
388	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
389	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
390	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
391	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
392	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
393	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
394	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
395	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
396	C₆H₁₀	2-Hexyne	c764352
397	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
398	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
399	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
400	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
401	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
402	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
403	C₆H₁₂	(E)-2-Hexene	e2hexene
404	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
405	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
406	C₆H₁₂	(Z)-hex-2-ene	z2hexene
407	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
408	C₆H₁₂	3-methylenepentane	c760214
409	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
410	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
411	C₆H₁₂	Cyclohexane	cyclohexane
412	C₆H₁₂	Cyclopentane, methyl-	c96377
413	C₆H₁₂	Ethylcyclobutane	c4806615
414	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
415	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
416	C₆H₁₄	Hexane	hexane
417	C₆H₁₄	Pentane, 2-methyl-	penta2
418	C₆H₁₄	Pentane, 3-methyl-	penta3
419	C₄N₂	2-Butynedinitrile	c4n2
420	C₂H₂N₄	sym-tetrazine	ttz
421	C₃H₃N₃	1,3,5-Triazine	triazine135
422	CH₃N₅	5-Aminotetrazole	c4418615
423	C₄H₄N₂	1,3-Diazine	diazine13
424	C₄H₄N₂	Pyrazine	pyrazine
425	C₄H₄N₂	Pyridazine	pyridazine
426	C₄H₄N₂	Succinonitrile	c110612
427	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
428	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
429	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
430	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
431	C₅H₅N	E-2,4-pentadienenitrile	bdcn
432	B₃N₃H₆	borazine	borazine
433	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
434	C₅H₇N	(E)-2-Pentenenitrile	c26294984
435	C₅H₇N	(E)-3-Pentenenitrile	c16529661
436	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
437	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
438	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
439	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
440	C₅H₁₁N	Cyclopentanamine	cypentam
441	C₄H₁₂N₂	1,2-Butanediamine	c4426486
442	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
443	Li₂CO₃	Lithium Carbonate	li2co3
444	C₂O₄^--	oxalate anion	c2o4
445	N₂O₄	Dinitrogen tetroxide	n2o4
446	C₂H₃NO₃	Oxamic acid	oxamic
447	C₄H₄O₂	2(5H)-Furanone	furanone
448	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
449	C₂H₄N₂O₂	Oxalamide	oxalamide
450	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
451	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
452	C₄H₅NO	3-Methylisoxazole	isox3m
453	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
454	C₄H₅NS	4-Methylthiazole	c693958
455	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
456	C₅H₆O	2-methylfuran	furan2m
457	C₅H₆O	3-Methylfuran	furan3m
458	C₅H₆S	Thiophene, 2-methyl-	c554143
459	C₅H₆S	Thiophene, 3-methyl-	c616444
460	C₄H₆O₂	2,3-Butanedione	c431038
461	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
462	C₄H₆O₂	Crotonic Acid	crot
463	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
464	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
465	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
466	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
467	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
468	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
469	C₄H₆OS	Vinyl sulfoxide	c1115157
470	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
471	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
472	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
473	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
474	C₄H₇NO	2-Pyrrolidinone	c616455
475	C₄H₇NO	Ethoxyacetonitrile	etoaccn
476	C₄H₇NO	Methacrylamide	c79390
477	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
478	C₃H₇ONO	Propyl nitrite	prono
479	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
480	CH₃CH(NH₂)COOH	Alanine	alanine
481	CH₃NHCH₂COOH	Sarcosine	sarcosine
482	NH₂CH₂CH₂COOH	β–alanine	betaalanine
483	NH₂COOC₂H₅	Urethane	urethane
484	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
485	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
486	C₅H₈O	Methyl cyclopropyl ketone	c765435
487	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
488	NH₂CONHC₂H₅	Urea, ethyl-	c625525
489	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
490	C₄H₈O₂	1,4-Dioxane	dioxan14
491	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
492	C₄H₈OS	s-Ethyl thioacetate	c625605
493	C₃H₈O₃	1,2,3-Propanetriol	glycerin
494	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
495	C₄H₉NO	Butanamide	c541355
496	C₄H₉NO	Propanamide, 2-methyl-	c563837
497	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
498	C₅H₁₀O	2-Pentanone	mpk
499	C₅H₁₀O	Cyclopentanol	c96413
500	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
501	C₅H₁₀O	Pentanal	pal
502	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
503	C₅H₁₀S	Cyclopentanethiol	c1679078
504	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
505	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
506	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
507	C₄H₁₀O₂	1,3-Butanediol	budiol13
508	C₄H₁₀O₂	1,4-Butanediol	budiol14
509	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
510	C₄H₁₀OS	Diethyl sulfoxide	c70291
511	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
512	C₄H₁₁NO	Diethylhydroxylamine	c3710847
513	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
514	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
515	C₅H₁₂O	1-Pentanol	pentanol1
516	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
517	C₅H₁₂O	2-Pentanol	peol2
518	C₅H₁₂O	3-Pentanol	pentan3ol
519	C₅H₁₂O	Butane, 1-methoxy-	meobu
520	C₅H₁₂O	Propane, 1-ethoxy-	proet
521	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
522	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
523	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
524	C₅H₁₂S	1-Pentanethiol	c110667
525	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
526	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
527	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
528	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
529	C₅H₁₂S	Ethyl propyl sulfide	c4110503
530	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
531	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
532	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
533	B₂F₄	Diboron tetrafluoride	b2f4
534	B₂Cl₄	Diboron tetrachloride	b2cl4
535	C₂F₄	Tetrafluoroethylene	c2f4
536	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
537	C₂FCl₃	fluorotrichloroethene	c2fcl3
538	C₂Cl₄	Tetrachloroethylene	c2cl4
539	AsF₅	Arsenic pentafluoride	asf5
540	PCl₅	Phosphorus pentachloride	pcl5
541	SbCl₅	Antimony pentachloride	sbcl5
542	ClF₅	chlorinepentafluoride	clf5
543	IF₅	pentafluoroiodine	if5
544	CF₃CHO	trifluoroacetaldehyde	cf3cho
545	CCl₃CHO	trichloroacetaldehyde	ccl3cho
546	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
547	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
548	C₄H₃ClO	Furan, 2-chloro	fur2cl
549	C₄H₃ClO	Furan,3-chloro	fur3cl
550	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
551	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
552	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
553	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
554	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
555	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
556	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
557	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
558	C₆H₅CH₂	benzyl radical	benzyl
559	C₇H₈	cycloheptatriene	cht
560	C₇H₈	Norbornadiene	norbor
561	C₇H₈	Quadricyclane	qucy
562	C₇H₁₆	2-methylhexane	2mhex
563	C₇H₁₆	3-methylhexane	hex3m
564	C₇H₁₆	heptane	heptane
565	C₆H₇N	2-Methylpyridine	mp
566	C₆H₁₅N	triethylamine	tea
567	N₂O₅	Dinitrogen pentoxide	n2o5
568	C₄H₂O₃	Maleic Anhydride	malan
569	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
570	C₆H₅O	phenoxy radical	phenoxy
571	C₅H₅NO	2(1H)-Pyridinone	c72762006
572	C₅H₅NO	2(3H)-Pyridinone	c9000048
573	C₅H₅NO	2(5H)-Pyridinone	c9000037
574	C₅H₅NO	2-Pyridinol	c109104
575	C₅H₅NO	3(2H)-Pyridinone	c9000004
576	C₅H₅NO	3(4H)-Pyridinone	c9000026
577	C₅H₅NO	3(6H)-Pyridinone	c9000015
578	C₅H₅NO	3-Pyridinol	c109002
579	C₅H₅NO	4(1H)-Pryidinone	c9000060
580	C₅H₅NO	4(3H)-Pryidinone	c9000059
581	C₅H₅NO	4-Pyridinol	c626642
582	C₆H₆O	2,4-Cyclohexadienone	c24599573
583	C₆H₅SH	Benzenethiol	phsh
584	HO₂CCHNH₂CH₂OH	Serine	serine
585	C₄H₈O₂S	Sulfolane	sulfolane
586	CH(C₂H₃)₃	trivinyl methane	tvm
587	C₆H₁₂O	hexanal	c6h12o
588	CF₃COF	trifluoroacetyl fluoride	cf3cof
589	CF₃COCl	trifluoroacetyl chloride	cf3cocl
590	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
591	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
592	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
593	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
594	C₈H₆	benzocyclobutadiene	bcbd
595	C₈H₆	Pentalene	pentalene
596	C₆H₅CHCH₂	Styrene	styrene
597	C₈H₈	cyclooctatetraene	cot
598	CH₃C₆H₄CH₃	meta-xylene	mxylene
599	CH₃C₆H₄CH₃	paraxylene	pxylene
600	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
601	C₈H₁₆	cyclooctane	cyclooct
602	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
603	C₈H₁₈	Octane	c8h18
604	C₄O₄^--	squarate dianion	c4o4--
605	S₈	Octasulfur	s8
606	C₆H₄O₂	parabenzoquinone	pbq
607	C₄H₄N₂O₂	Uracil	uracil
608	C₆H₁₂O₂	Methyl pivalate	c598981
609	C₆H₁₂O₂	Hexanoic acid	hexa
610	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
611	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
612	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
613	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
614	C₂F₆	hexafluoroethane	c2f6
615	IF₇	Iodine heptafluoride	if7
616	C₆H₄F₂	metadifluorobenzene	mdfb
617	C₆H₄F₂	orthodifluorobenzene	odfb
618	C₉H₈	Indene	indene
619	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
620	C₉H₂₀	Nonane	nonane
621	C₅H₄N₄	purine	purine
622	C₈H₇N	Indole	indole
623	C₆H₅COOH	benzoic acid	benzo
624	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
625	C₆H₃F₃	Benzene trifluoride 123	bzf3a
626	C₈H₁₈O	1-Octanol	octanol
627	C₁₀H₁₆	adamantane	adamantane
628	C₆N₄	Tetracyanoethylene	tcne
629	C₆N₄^-	tetracyanoethylene anion	tcne-
630	C₄F₆	perfluorobutadiene	c4f6
631	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
632	C₃F₈	perfluoropropane	c3f8
633	Fe(CO)₅	Iron pentacarbonyl	ipc
634	Fe(C₅H₅)₂	ferrocene	fecp2
635	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
636	C₁₂H₈	Acenaphthylene	acenaph
637	C₁₂H₁₀	biphenyl	biphenyl
638	C₁₂H₁₀	Heptalene	heptalene
639	C₆H₁₂O₆	Inositol	inositol
640	C₆F₆	hexafluorobenzene	c6f6
641	C₁₄H₁₀	Anthracene	anth
642	C₁₄H₁₀	Phenanthrene	phenanthrene
643	C₁₂H₁₀N₂	azobenzene	azobenzene
644	C₁₆H₁₀	Pyrene	pyrene
645	C₁₈H₁₂	Tetracene	tetracene
646	C₁₉H₁₆	Triphenylmethane	tpm
647	C₂₄H₁₂	Coronene	coronene
648	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