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

List of which calculations are completed at G3MP2

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He^-	Helium atom anion	²S	K_h
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	K	Potassium atom	²S	K_h
21	K^-	Potassium atom anion	¹S	K_h
22	K⁺	Potassium atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	KH	Potassium hydride	¹Σ	C_∞v
30	Be	Beryllium atom	¹S	K_h
31	Be^-	Beryllium atom anion	²P	K_h
32	Be⁺	Beryllium atom cation	²S	K_h
33	Mg	Magnesium atom	¹S	K_h
34	Mg^-	Magnesium atom anion	²P	K_h
35	Mg⁺	Magnesium atom cation	²S	K_h
36	Ca	Calcium atom	¹S	K_h
37	Ca⁺	Calcium atom cation	²S	K_h
38	BeH	beryllium monohydride	²Σ	C_∞v
39	BeH^-	berylium monohydride anion	¹Σ	C_∞v
40	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
41	MgH	magnesium monohydride	²Σ	C_∞v
42	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
43	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
44	CaH	Calcium monohydride	²Σ	C_∞v
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
47	B	Boron atom	²P	K_h
48	B^-	Boron atom anion	³P	K_h
49	B⁺	Boron atom cation	¹S	K_h
50	Al	Aluminum atom	²P	K_h
51	Al^-	Aluminum atom anion	³P	K_h
52	Al⁺	Aluminum atom cation	¹S	K_h
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH^-	boron monohydride anion	²Π	C_∞v
55	BH⁺	boron monohydride cation	²Σ	C_∞v
56	AlH	aluminum monohydride	¹Σ	C_∞v
57	AlH^-	aluminum monohydride anion	²Π	C_∞v
58	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
59	BH₂	boron dihydride	²A₁	C_2v
60	AlH₂	aluminum dihydride	²A₁	C_2v
61	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
62	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
63	BH₃	boron trihydride	¹A₁^'	D_3h
64	BH₃^-	boron trihydride anion	²A₁	C_3v
65	BH₃⁺	boron trihydride cation	²E^'	D_3h
66	AlH₃	aluminum trihydride	¹A₁^'	D_3h
67	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
68	AlH₃⁺	aluminum trihydride cation	²E	D_3h
69	BH₄^-	borohydride anion	¹A₁	T_d
70	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
71	C	Carbon atom	³P₀	K_h
72	C^-	Carbon atom anion	²D	K_h
73	C⁺	Carbon atom cation	²P	K_h
74	Si	Silicon atom	³P	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	CH^-	methylidyne anion	³Σ	C_∞v
79	CH⁺	Methylidyne cation	¹Σ	C_∞v
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	SiH₂	silicon dihydride	¹A₁	C_2v
87	SiH₂^-	silicon dihydride anion	²B₁	C_2v
88	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
89	CH₃	Methyl radical	²A₁	D_3h
90	CH₃^-	methyl anion	¹A₁	C_3v
91	CH₃⁺	methyl cation	¹A₁^'	D_3h
92	SiH₃	Silyl radical	²A₁	C_3v
93	SiH₃^-	Silyl anion	¹A₁	C_3v
94	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
95	CH₄	Methane	¹A₁	T_d
96	CH₄⁺	Methane cation	²T₂	T_d
97	SiH₄	Silane	¹A₁	T_d
98	N	Nitrogen atom	⁴S	K_h
99	N^-	Nitrogen atom anion	³S	K_h
100	N⁺	Nitrogen atom cation	³P	K_h
101	P	Phosphorus atom	⁴S	K_h
102	P^-	Phosphorus atom anion	³P	K_h
103	P⁺	Phosphorus atom cation	³P	K_h
104	As	Arsenic atomic	⁴S	K_h
105	NH	Imidogen	³Σ^-	C_∞v
106	NH^-	Imidogen anion	²Π	C_∞v
107	NH⁺	imidogen cation	²Π	C_∞v
108	PH	phosphorus monohydride	³Σ^-	C_∞v
109	PH^-	phosphorus monohydride anion	²Π	C_∞v
110	PH⁺	phosphorus monohydride cation	²Π	C_∞v
111	AsH	Arsenic monohydride	³Σ	C_∞v
112	ND₂	Amidogen-d2	²B₁	C_2v
113	NH₂	Amino radical	²B₁	C_2v
114	NH₂^-	amino anion	¹A₁	C_2v
115	PH₂	Phosphino radical	²B₁	C_2v
116	PH₂^-	Phosphino anion	¹A₁	C_2v
117	PH₂⁺	Phosphino cation	¹A₁	C_2v
118	AsH₂	Arsenic dihydride	²A₁	C_2v
119	ND₃	Ammonia-d3	¹A₁	C_3v
120	NH₃	Ammonia	¹A₁	C_3v
121	NH₃⁺	ammonia cation	²A₂^"	D_3h
122	PH₃	Phosphine	¹A₁	C_3v
123	PH₃⁺	Phosphine cation	²A₁	C_3v
124	AsH₃	Arsine	¹A₁	C_3v
125	AsH₃⁺	Arsine cation	²A₁	C_3v
126	NH₄⁺	ammonium cation	¹A₁	T_d
127	PH₄⁺	phosphonium cation
128	O	Oxygen atom	³S	K_h
129	O^-	Oxygen atom anion	²P	K_h
130	O⁺	Oxygen atom cation	⁴S	K_h
131	S	Sulfur atom	³P	K_h
132	S^-	Sulfur atom anion	²P	K_h
133	S⁺	Sulfur atom cation	⁴S	K_h
134	Se	Selenium atom	³P	K_h
135	Se^-	Selenium atom anion	²P	K_h
136	Se⁺	Selenium atom cation	⁴S	K_h
137	DO	Hydroxyl-d	²Π	C_∞v
138	OH	Hydroxyl radical	²Π	C_∞v
139	OH^-	hydroxide anion	¹Σ	C_∞v
140	OH⁺	hydoxyl cation	³Σ	C_∞v
141	DS	Mercapto-d	²Π	C_∞v
142	HS	Mercapto radical	²Π	C_∞v
143	HS^-	mercapto anion	¹Σ	C_∞v
144	HS⁺	sulfur monohydride cation	³Σ	C_∞v
145	HSe	Selenium monohydride	²Π	C_∞v
146	HSe^-	selenium monohydride anion	¹Σ	C_∞v
147	HSe⁺	selenium monohydride cation	³Σ	C_∞v
148	D₂O	Deuterium oxide	¹A₁	C_2v
149	H₂O	Water	¹A₁	C_2v
150	H₂O^-	water anion	²A^'	C_s
151	H₂O⁺	water cation	²B₁	C_2v
152	HDO	Water-d1	¹A₁	C_2v
153	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
154	H₂S	Hydrogen sulfide	¹A₁	C_2v
155	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
156	H₂Se	Hydrogen selenide	¹A₁	C_2v
157	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
158	H₃O⁺	hydronium cation	¹A₁	C_3v
159	H₃S⁺	Sulfonium cation	¹A₁	C_3v
160	F	Fluorine atom	²P	K_h
161	F^-	Fluorine atom anion	¹S	K_h
162	F⁺	Fluorine atom cation	³S	K_h
163	Cl	Chlorine atom	²P	K_h
164	Cl^-	Chlorine atom anion	¹S	K_h
165	Cl⁺	Chlorine atom cation	³P	K_h
166	Br	Bromine atom	²P	K_h
167	Br^-	Bromine atom anion	¹S	K_h
168	Br⁺	Bromine atom cation	³P	K_h
169	DF	Hydrofluoric acid-d	¹Σ	C_∞v
170	HF	Hydrogen fluoride	¹Σ	C_∞v
171	HF^-	hydrogen fluoride anion	²Σ	C_∞v
172	HF⁺	hydrogen fluoride cation	²Π	C_∞v
173	DCl	Hydrochloric acid-d	¹Σ	C_∞v
174	HCl	Hydrogen chloride	¹Σ	C_∞v
175	HCl^-	hydrogen chloride anion	²Σ	C_∞v
176	HCl⁺	hydrogen chloride cation	²Π	C_∞v
177	HBr	hydrogen bromide	¹Σ	C_∞v
178	HBr^-	hydrogen bromide anion	²Σ	C_∞v
179	HBr⁺	hydrogen bromide cation	²Π	C_∞v
180	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
181	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
182	Ne	Neon atom	¹S	K_h
183	Ne^-	Neon atom anion	²S	K_h
184	Ne⁺	Neon atom cation	²P	K_h
185	Ar	Argon atom	¹S	K_h
186	Ar^-	Argon atom anion	²S	K_h
187	Ar⁺	Argon atom cation	²P	K_h
188	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
189	ArH⁺	Argon hydride cation	¹Σ	C_∞v
190	Li₂	Lithium diatomic	¹Σ_g	D_∞v
191	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
192	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
193	NaLi	lithium sodium	¹Σ	C_∞v
194	NaLi^-	lithium sodium anion	²Σ	C_∞v
195	NaLi⁺	lithium sodium cation	²Σ	C_∞v
196	Na₂	Sodium diatomic	¹Σ_g	D_∞h
197	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
198	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
199	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
200	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
201	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
202	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
203	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
204	B₂	Boron diatomic	³Σ_g	D_∞h
205	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
206	B₂⁺	Boron diatomic cation	²Π	D_∞h
207	Al₂	Aluminum diatomic	³Σ_g	D_∞h
208	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
209	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
210	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
211	B₂H₆	Diborane	¹A_g	D_2h
212	BC	boron monocarbide	⁴Σ^-	C_∞v
213	BC	boron monocarbide	²Π	C_∞v
214	BC^-	boron monocarbide anion	³Π_u	C_∞v
215	BC⁺	boron monocarbide cation	³Σ	C_∞v
216	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
217	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
218	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
219	SiC	silicon monocarbide	³Σ	C_∞v
220	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
221	SiC⁺	silicon monocarbide cation	²Π	C_∞v
222	Si₂	Silicon diatomic	³Σ_g	D_∞h
223	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
224	Si₂⁺	silcon diatomic cation	²Π	D_∞h
225	C₂H	Ethynyl radical	²Σ	C_∞v
226	C₂H^-	Ethynyl anion	¹Σ	C_∞v
227	C₂H⁺	Ethynyl cation	³Π	C_∞v
228	C₂H₂	Acetylene	¹Σ_g	D_∞h
229	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
230	CCH₂	vinylidene	¹A₁	C_2v
231	CH₃Li	methyl lithium	¹A₁	C_3v
232	C₂H₃	vinyl	²A^'	C_s
233	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
234	C₂H₄	Ethylene	¹A_g	D_2h
235	C₂H₄^-	Ethylene anion	²B_2g	D_2h
236	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
237	CH₃CH	methylmethylene	³A^"	C_s
238	CH₂SiH₂	silaethylene	¹A₁	C_2v
239	C₂H₅	Ethyl radical	²A^'	C_s
240	C₂H₅⁺	Ethyl cation	¹A^'	C_s
241	C₂H₆	Ethane	¹A_1g	D_3d
242	CH₃SiH₃	methyl silane	¹A₁	C₃
243	Si₂H₆	disilane	¹E_u	D_3d
244	LiN	Lithium Nitride	³Σ	C_∞v
245	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
246	BeN	Beryllium mononitride	⁴Σ	C_∞v
247	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
248	BN^-	boron nitride anion	²Σ	C_∞v
249	AlN⁺	aluminum mononitride cation	²Π	C_∞v
250	BN	boron nitride	³Π	C_∞v
251	BN⁺	boron nitride cation	²Π	C_∞v
252	AlN	Aluminum nitride	³Π_i	C_∞v
253	CN	Cyano radical	²Σ	C_∞v
254	CN^-	cyanide anion	¹Σ	C_∞v
255	CN⁺	Cyano cation	¹Σ	C_∞v
256	CP	Carbon monophosphide	²Σ	C_∞v
257	CP^-	carbon monophosphide anion	¹Σ	C_∞v
258	CP⁺	carbon monophosphide cation	³Σ	C_∞v
259	SiN	Silicon nitride	²Σ	C_∞v
260	SiN^-	silicon mononitride anion	¹Σ	C_∞v
261	SiN⁺	silicon mononitride cation	³Π	C_∞v
262	SiP	Silicon monophosphide	²Π	C_∞v
263	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
264	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
265	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
266	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
267	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
268	PN	Phosphorus mononitride	¹Σ	C_∞v
269	PN^-	phosphorus nitride anion	²Π	C_∞v
270	PN⁺	phosphorus nitride cation	²Π	C_∞v
271	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
272	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
273	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
274	As₂	Arsenic diatomic	¹Σ_g	D_∞h
275	HNB	hydrogen nitrogen boron	²Σ	C_∞v
276	HNC	hydrogen isocyanide	¹Σ	C_∞v
277	HCN	Hydrogen cyanide	¹Σ	C_∞v
278	HCN^-	Hydrogen cyanide anion	²A^'	C_s
279	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
280	HCP	Phosphaethyne	¹Σ	C_∞v
281	NNH	Dinitrogen monohydride	²A^'	C_s
282	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
283	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
284	N₂H₂	(E)-diazene	¹A_g	C_2h
285	CH₂NH	Methanimine	¹A^'	C_s
286	CH₂PH	Phosphaethene	¹A^'	C_s
287	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
288	N₂H₄	Hydrazine	¹A	C₂
289	P₂H₄	Diphosphine	¹A	C₂
290	CH₃NH₂	methyl amine	¹A^'	C_s
291	CH₃PH₂	Methyl phosphine	¹A^'	C_s
292	BH₃NH₃	borane ammonia	¹A₁	C_3v
293	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
294	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
295	LiO	lithium oxide	²Σ	C_∞v
296	LiO⁺	lithium oxide cation	³Σ	C_∞v
297	NaO	sodium monoxide	²Σ	C_∞v
298	NaO⁺	sodium oxide cation	³Σ	C_∞v
299	BeO	beryllium oxide	¹Σ	C_∞v
300	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
301	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
302	BeS	beryllium sulfide	¹Σ	C_∞v
303	MgO	magnesium oxide	¹Σ⁺	C_∞v
304	MgO^-	magnesium oxide anion	²Σ	C_∞v
305	MgO⁺	magnesium oxide cation	²Π	C_∞v
306	CaO	Calcium monoxide	¹Σ	C_∞v
307	MgS	magnesium sulfide	¹Σ	C_∞v
308	MgS^-	magnesium sulfide anion	²Σ	C_∞v
309	MgS⁺	magnesium sulfide cation	²Π	C_∞v
310	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
311	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
312	BO	boron monoxide	²Σ	C_∞v
313	BO^-	boron monoxide anion	¹Σ	C_∞v
314	AlO	Aluminum monoxide	²Σ	C_∞v
315	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
316	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
317	BS	boron sulfide	²Σ	C_∞v
318	BS^-	boron monosulfide anion	¹Σ	C_∞v
319	BS⁺	boron monosulfide cation	¹Σ	C_∞v
320	AlS	Aluminum sulfide	²Σ	C_∞v
321	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
322	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
323	BO⁺	boron monoxide cation	¹Σ	C_∞v
324	CO	Carbon monoxide	¹Σ	C_∞v
325	CO^-	carbon monoxide anion	²Π	C_∞v
326	CO⁺	carbon monoxide cation	²Σ	C_∞v
327	CS	carbon monosulfide	¹Σ	C_∞v
328	CS^-	carbon monosulfide anion	²Π	C_∞v
329	CS⁺	carbon monosulfide cation	²Σ	C_∞v
330	SiO	Silicon monoxide	¹Σ	C_∞v
331	SiO^-	silicon monoxide anion	²Π	C_∞v
332	SiO⁺	silicon monoxide cation	²Σ	C_∞v
333	SiS	silicon monosulfide	¹Σ	C_∞v
334	SiS^-	silicon monosulfide anion	²Π	C_∞v
335	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
336	CSe	Carbon monoselenide	¹Σ	C_∞v
337	CSe^-	Carbon monoselenide anion	²Π	C_∞v
338	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
339	NO	Nitric oxide	²Π	C_∞v
340	NO^-	nitric oxide anion	³Σ	C_∞v
341	NO⁺	nitric oxide cation	¹Σ	C_∞v
342	NS	Mononitrogen monosulfide	²Π	C_∞v
343	NS^-	nitrogen sulfide anion	³Σ	C_∞v
344	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
345	PO	Phosphorus monoxide	²Π	C_∞v
346	PO^-	phosphorus monoxide anion	³Σ	C_∞v
347	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
348	PS	phosphorus sulfide	²Σ	C_∞v
349	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
350	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
351	AsO	Arsenic monoxide	²Π	C_∞v
352	O₂	Oxygen diatomic	³Σ_g	D_∞h
353	O₂^-	oxygen diatomic anion	²Π	D_∞h
354	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
355	SO	Sulfur monoxide	³Σ	C_∞v
356	SO^-	sulfur monoxide anion	²Π	C_∞v
357	SO⁺	sulfur monoxide cation	²Π	C_∞v
358	S₂	Sulfur diatomic	³Σ_g	D_∞h
359	S₂^-	sulfur diatomic anion	²Π	D_∞h
360	S₂⁺	sulfur diatomic cation	²Π	D_∞h
361	SeO	Selenium monoxide	³Σ	C_∞v
362	SeO^-	selenium monoxide anion	²Π	C_∞v
363	SeO⁺	selenium monoxide cation	²Π	C_∞v
364	SeS	Selenium monosulfide	³Σ	C_∞v
365	SeS^-	selenium monosulfide anion	²Π	C_∞v
366	SeS⁺	selenium monosulfide cation	²Π	C_∞v
367	Se₂	Selenium diatomic	³Σ_g	D_∞h
368	Se₂^-	selenium diatomic anion	²Π	D_∞h
369	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
370	LiOH	lithium hydroxide	¹Σ	C_∞v
371	NaOH	sodium hydroxide	¹Σ	C_∞v
372	BeOH	beryllium monohydroxide	²A^'	C_s
373	MgOH	magnesium hydroxide	²A^'	C_s
374	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
375	HBO	Boron hydride oxide	¹Σ	C_∞v
376	HBS	hydrogen boron sulfide	¹Σ	C_∞v
377	HCO	Formyl radical	²A^'	C_s
378	HCO^-	formyl anion	¹A^'	C_s
379	HCO⁺	Formyl cation	¹Σ	C_∞v
380	HCS	Thioformyl radical	²A^'	C_s
381	HCS^-	Thioformyl anion	¹A^'	C_s
382	HCS⁺	Thioformyl cation	¹Σ	C_∞v
383	HNO	Nitrosyl hydride	¹A^'	C_s
384	HNO^-	Nitrosyl hydride anion	²A^"	C_s
385	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
386	HNS	Sulfur imide	¹A^'	C_s
387	HO₂	Hydroperoxy radical	²A^"	C_s
388	HO₂^-	Hydroperoxy anion	¹A^'	C_s
389	H₂CO	Formaldehyde	¹A₁	C_2v
390	H₂CO^-	formaldehyde anion	²A^'	C_s
391	H₂CO⁺	formaldehyde cation	²B₂	C_2v
392	H₂CS	Thioformaldehyde	¹A₁	C_2v
393	H₂O₂	Hydrogen peroxide	¹A	C₂
394	H₂S₂	Disulfane	¹A	C₂
395	CH₂OH	Hydroxymethyl radical	²A	C₁
396	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
397	CH₃O	Methoxy radical	²A^'	C₁
398	CH₃S	thiomethoxy	²A^'	C_3v
399	NH₂OH	hydroxylamine	¹A^'	C_s
400	CH₃OH	Methyl alcohol	¹A^'	C_s
401	CH₃SH	Methanethiol	¹A^'	C_s
402	CH₃SeH	Methane selenol	¹A^'	C_s
403	H₂OH₂O	water dimer	¹A^'	C_s
404	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
405	LiF	lithium fluoride	¹Σ	C_∞v
406	LiCl	lithium chloride	¹Σ	C_∞v
407	LiCl^-	lithium chloride anion	²Σ	C_∞v
408	LiCl⁺	lithium chloride cation	²Π	C_∞v
409	NaF	sodium fluoride	¹Σ	C_∞v
410	NaF^-	sodium fluoride anion	²Σ	C_∞v
411	NaF⁺	sodium fluoride cation	²Σ	C_∞v
412	KF	Potassium Fluoride	¹Σ	C_∞v
413	NaCl	Sodium Chloride	¹Σ	C_∞v
414	NaCl^-	sodium chloride anion	²Σ	C_∞v
415	NaCl⁺	sodium chloride cation	²Π	C_∞v
416	KCl	Potassium Chloride	¹Σ	C_∞v
417	LiBr	Lithium Bromide	¹Σ	C_∞v
418	LiBr^-	lithium bromide anion	²Σ	C_∞v
419	LiBr⁺	lithium bromide cation	²Π	C_∞v
420	NaBr	Sodium Bromide	¹Σ	C_∞v
421	NaBr^-	sodium bromide anion	²Σ	C_∞v
422	NaBr⁺	sodium bromide cation	²Π	C_∞v
423	KBr	Potassium Bromide	¹Σ	C_∞v
424	LiF^-	lithium fluoride anion	²Σ	C_∞v
425	LiF⁺	lithium fluoride cation	²Π	C_∞v
426	BeF	Beryllium monofluoride	²Σ	C_∞v
427	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
428	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
429	BeCl	beryllium monochloride	²Σ	C_∞v
430	MgF	Magnesium monofluoride	²Σ	C_∞v
431	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
432	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
433	CaF	Calcium monofluoride	²Σ	C_∞v
434	MgCl	magnesium monochloride	²Σ	C_∞v
435	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
436	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
437	CaCl	calcium monochloride	²Σ	C_∞v
438	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
439	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
440	BF	Boron monofluoride	¹Σ	C_∞v
441	BF^-	Boron monofluoride anion	²Π	C_∞v
442	BF⁺	Boron monofluoride cation	²Σ	C_∞v
443	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
444	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
445	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
446	BCl	boron monochloride	¹Σ	C_∞v
447	BCl^-	boron monochloride anion	²Π	C_∞v
448	BCl⁺	boron monochloride cation	²Σ	C_∞v
449	AlCl	Aluminum monochloride	¹Σ	C_∞v
450	AlCl^-	aluminum monochloride anion	²Π	C_∞v
451	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
452	CF	Fluoromethylidyne	²Π	C_∞v
453	CF^-	carbon monofluoride anion	³Σ	C_∞v
454	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
455	CCl	carbon monochloride	²Π	C_∞v
456	CCl^-	carbon monochloride anion	³Σ	C_∞v
457	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
458	SiF	silicon monofluoride	²Π	C_∞v
459	SiF^-	silicon monofluoride anion	³Σ	C_∞v
460	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
461	SiCl	Clorosilylidyne	²Π	C_∞v
462	SiCl^-	silicon monochloride anion	³Σ	C_∞v
463	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
464	NF	nitrogen fluoride	³Σ	C_∞v
465	NF^-	nitrogen monofluorine anion	²Π	C_∞v
466	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
467	NCl	nitrogen monochloride	³Σ	C_∞v
468	NCl^-	nitrogen monochloride anion	²Π	C_∞v
469	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
470	PF	phosphorus monofluoride	³Σ	C_∞v
471	PF^-	phosphorus monofluoride anion	²Π	C_∞v
472	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
473	PCl	phosphorus chloride	³Σ	C_∞v
474	PCl^-	phosphorus monochloride anion	²Π	C_∞v
475	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
476	AsF	Arsenic monofluoride	³Σ	C_∞v
477	FO	Oxygen monofluoride	²Π	C_∞v
478	FO^-	flourine oxide anion	¹Σ	C_∞v
479	FO⁺	fluorine monoxide cation	³Σ	C_∞v
480	ClO	Monochlorine monoxide	²Π	C_∞v
481	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
482	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
483	SF	Monosulfur monofluoride	²Π	C_∞v
484	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
485	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
486	SCl	sulfur monochloride	²Π	C_∞v
487	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
488	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
489	BrCl	Bromine monochloride	¹Σ	C_∞v
490	F₂	Fluorine diatomic	¹Σ_g	D_∞h
491	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
492	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
493	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
494	ClF⁺	clorine monofluoride cation	²Π	C_∞v
495	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
496	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
497	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
498	BrF	Bromine monofluoride	¹Σ	C_∞v
499	BrF⁺	bromine fluoride cation	²Π	C_∞v
500	BrCl^-	bromine chloride anion	²Σ	C_∞v
501	BrCl⁺	bromine chloride cation	²Π	C_∞v
502	Br₂	Bromine diatomic	¹Σ_g	D_∞h
503	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
504	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
505	HCF	Fluoromethylene	¹A^'	C_s
506	HOF	Hypofluorous acid	¹A^'	C_s
507	DOCl	Hypochlorous acid-d	¹A^'	C_s
508	HOCl	hypochlorous acid	¹A^'	C_s
509	HOBr	Hypobromous acid	¹A^'	C_s
510	CH₂F	fluoromethyl radical	²A	C_s
511	NH₂F	monofluoroamine	¹A^'	C_s
512	NH₂Cl	chloramine	¹A^'	C_s
513	CH₃F	Methyl fluoride	¹A₁	C_3v
514	CH₃Cl	Methyl chloride	¹A₁	C_3v
515	SiH₃F	monofluorosilane	¹A₁	C_3v
516	SiH₃Cl	chlorosilane	¹A₁	C₁
517	CH₃Br	methyl bromide	¹A₁	C_3v
518	C₃	carbon trimer	¹Σ_g	D_∞h
519	C₃H₃	Propargyl radical	²B₁	C_s
520	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
521	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
522	CH₂CCH₂	allene	¹A₁	D_2d
523	CH₃CCH	propyne	¹A^'	C_3v
524	C₃H₅	Allyl radical	²A₂	C_2v
525	C₃H₆	Cyclopropane	¹A₁^'	D_3h
526	CH₂CHCH₃	Propene	¹A^'	C_s
527	C₃H₇	n-Propyl radical	²A^"	C₁
528	CH₃CHCH₃	Isopropyl radical	²A	C₂
529	C₃H₈	Propane	¹A₁	C_2v
530	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
531	N₃	azide radical	²Π_g	D_∞h
532	N₃^-	azide anion	¹Σ_G	D_∞h
533	HN₃	hydrogen azide	¹A^'	C_s
534	HNCNH	diiminomethane	¹A	C₂
535	CH₂N₂	diazirine	¹A₁	C_2v
536	CH₂NN	diazomethane	¹A₁	C_2v
537	NH₂CN	cyanamide	¹A₁	C_2v
538	CH₃CN	Acetonitrile	¹A₁	C_3v
539	CH₃NC	methyl isocyanide	¹A₁	C_3v
540	NHCHNH₂	aminomethanimine	¹A	C₁
541	C₂H₅N	Aziridine	¹A^'	C₁
542	CH₂CHNH₂	aminoethene	¹A	C₁
543	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
544	CH₃CHNH	ethanimine	¹A^'	CS NH up
545	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
546	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
547	CNO^-	fulminate	¹Σ	C_∞v
548	NCO	isocyanato radical	²Π	C_∞v
549	NCO^-	cyanate	¹Σ	C_∞v
550	SCN	thiocyanato radical	²Π	C_∞v
551	SCN^-	thiocyanide anion	¹Σ	C_∞v
552	BO₂	Boron dioxide	²A^'	D_∞h
553	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
554	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
555	N₂O	Nitrous oxide	¹Σ	C_∞v
556	N₂O^-	Nitrous oxide anion	²A^'	C_s
557	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
558	CO₂	Carbon dioxide	¹Σ_g	D_∞h
559	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
560	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
561	OCS	Carbonyl sulfide	¹Σ	C_∞v
562	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
563	SiO₂	silicon dioxide	¹Σ_g	D_∞h
564	CS₂	Carbon disulfide	¹Σ_g	D_∞h
565	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
566	OCSe	Carbonyl selenide	¹Σ	C_∞v
567	NO₂	Nitrogen dioxide	²A₁	C_2v
568	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
569	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
570	PO₂	Phosphorus dioxide	²A₁	C_2v
571	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
572	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
573	O₃	Ozone	¹A₁	C_s
574	O₃^-	Ozone anion	²B₁	C_2v
575	O₃⁺	Ozone cation	²A₁	C_2v
576	SO₂	Sulfur dioxide	¹A₁	C_2v
577	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
578	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
579	SSO	Disulfur monoxide	¹A^'	C_s
580	S₃	Sulfur trimer	¹A₁	C_2v
581	SeO₂	Selenium dioxide	¹A₁	C_2v
582	HCCO	ketenyl radical	²Π	C_∞v
583	HCNO	fulminic acid	¹Σ	C_∞v
584	HNCO	Isocyanic acid	¹A^'	C_s
585	HOCN	cyanic acid	¹A^'	C_s
586	HCO₂^-	formate anion	¹A₁	C_2v
587	HOCO	Hydrocarboxyl radical	¹A^'	trans
588	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
589	HNO₂	Nitrous acid	¹A^'	C_s
590	HNO₂⁺	nitrous acid cation	²A^'	C_s
591	C₂H₂O	Oxirene	¹A₁	C_2v
592	CH₂CO	Ketene	¹A₁	C_2v
593	CH₂CO⁺	Ketene cation	²B₁	C_2v
594	HCCOH	ethynol	¹A^'	C_s
595	CH₂O₂	Dioxirane	¹A₁	C_2v
596	HCOOH	Formic acid	¹A^'	C_s
597	CH₃CO	Acetyl radical	²A^'	C_s
598	CH₃CO⁺	acetyl cation	¹A₁	C_3v
599	CHONH₂	formamide	¹A^'	Planar
600	CH₃OO	methylperoxy radical	²A^"	C_s
601	CH₃OO^-	methylperoxy anion	¹A^'	C_s
602	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
603	C₂H₄O	Ethylene oxide	¹A₁	C_2v
604	CH₂CHOH	ethenol	¹A^'	C_s
605	CH₃CHO	Acetaldehyde	¹A^'	C_s
606	C₂H₄S	Thiirane	¹A₁	C_2v
607	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
608	CH₃OOH	Methyl peroxide	¹A	C₁
609	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
610	CH₃CH₂O	Ethoxy radical	²A^'	C_s
611	CH₃CH₂OH	Ethanol	¹A^'	C_s
612	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
613	CH₃CH₂SH	ethanethiol	¹A^'	C_s
614	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
615	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
616	H₂OCH₃OH	water methanol dimer	¹A	C₁
617	FCN	Cyanogen fluoride	¹Σ	C_∞v
618	ClCN	chlorocyanogen	¹Σ	C_∞v
619	BrCN	Cyanogen bromide	¹Σ	C_∞v
620	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
621	FNO	Nitrosyl fluoride	¹A^'	C_s
622	ClNO	Nitrosyl chloride	¹A^'	C_s
623	CF₂	Difluoromethylene	¹A₁	D_∞h
624	CF₂^-	Difluoromethylene anion	²B₁	C_2v
625	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
626	CCl₂	dichloromethylene	¹A₁	C_2v
627	CCl₂^-	dichloromethylene anion	²B₁	C_2v
628	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
629	SiCl₂	Dichlorosilylene	¹A₁	C_2v
630	ClOO	chloroperoxy radical	²A^"	C_s
631	ClOO⁺	chloroperoxy cation	¹A^'	C_s
632	OClO	Chlorine dioxide	²B₁	D_∞h
633	OClO^-	Chlorine dioxide anion	¹A^'	C_s
634	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
635	ClS₂	Sulfur chloride	²A^"	C_s
636	NF₂	Difluoroamino radical	²B₁	C_2v
637	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
638	F₂O	Difluorine monoxide	¹A₁	C_2v
639	SF₂	sulfur difluoride	¹A₁	C_2v
640	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
641	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
642	SCl₂	Sulfur dichloride	¹A₁	C_2v
643	HCCF	Fluoroacetylene	¹Σ	C_∞v
644	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
645	HFCO	formyl fluoride	¹A^'	C_s
646	BHF₂	Difluoroborane	¹A₁	C_2v
647	BHCl₂	Borane, dichloro-	¹A₁	C_2v
648	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
649	CH₂FCl	fluorochloromethane	¹A^'	C_s
650	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
651	CH₂Br₂	dibromomethane	¹A₁	C_2v
652	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
653	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
654	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
655	C₂H₃Br	vinyl bromide	¹A^'	C_s
656	C₂H₅F	fluoroethane	¹A^'	C_s
657	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
658	C₂H₅Br	Ethyl bromide	¹A^'	C_s
659	C₄	Carbon tetramer	³Σ_g	D_∞h
660	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
661	C₄H₂	Diacetylene	¹Σ_g	D_∞h
662	C₄H₂⁺	diacetlyene cation
663	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
664	H₂CCCCH₂	Butatriene	¹A_g	D_2h
665	C₄H₆	1-Methylcyclopropene	¹A	C₁
666	C₄H₆	Cyclobutene	¹A₁	C_2v
667	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
668	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
669	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
670	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
671	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
672	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
673	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
674	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
675	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
676	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
677	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
678	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
679	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
680	C₂N₂	Cyanogen	¹Σ_g	D_∞h
681	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
682	P₄	Phosphorus tetramer	¹A₁	T_d
683	HCCCN	Cyanoacetylene	¹Σ	C_∞v
684	C₃H₃N	acrylonitrile	¹A^'	C_s
685	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
686	C₃H₇N	Cyclopropylamine	¹A^'	C₁
687	C₄H₈	cyclobutane	¹A₁	D_2d
688	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
689	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
690	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
691	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
692	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
693	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
694	ONNO	NO dimer	¹A₁	cis C2V
695	CO₃^--	carbonate	¹A₁^'	D_3h
696	NO₃	Nitrogen trioxide	²B₂	one long, two short
697	SO₃	Sulfur trioxide	¹A₁^'	D_3h
698	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
699	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
700	HCO₃^-	bicarbonate anion	¹A^'	C_s
701	HNO₃	Nitric acid	¹A^'	C_s
702	C₂H₂O₂	Ethanedial	¹A_g	C_2h
703	CH₃COO^-	acetate anion	¹A^'	eclipsed
704	CH₃NO₂	Methane, nitro-	¹A^'	C_s
705	CH₃ONO	Methyl nitrite	¹A^'	C₁
706	H₃BO₃	Boric acid	¹A^'	C_3h
707	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
708	C₃H₄O	allenol	¹A^'	C_s
709	C₃H₄O	Cyclopropanone	¹A₁	C_2v
710	C₃H₄O	Methylketene	¹A^'	C_s
711	CH₂CHCHO	Acrolein	¹A^'	C_s
712	NH₂CONH₂	Urea	¹A	C₂
713	NH₂CSNH₂	Thiourea	¹A	C₂
714	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
715	CH₃COOH	Acetic acid	¹A^'	C_s
716	CH₃OCHO	methyl formate	¹A^'	C_s
717	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
718	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
719	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
720	HCOOHH₂O	Formic acid water dimer	¹A	C₁
721	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
722	CH₃CONH₂	Acetamide	¹A^'	C₁
723	C₃H₆O	Propylene oxide	¹A	C₁
724	CH₃CH₂CHO	Propanal	¹A^'	C_s
725	CH₃COCH₃	Acetone	¹A₁	C_2v
726	C₃H₆S	Thietane	¹A^'	C_s
727	C₃H₆S	Thiirane, methyl-	¹A	C₁
728	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
729	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
730	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
731	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
732	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
733	C₃H₇OH	1-Propanol	¹A^'	C_s
734	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
735	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
736	C₃H₇SH	1-Propanethiol	¹A^'	C_s
737	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
738	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
739	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
740	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
741	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
742	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
743	ClNO₂	Nitryl chloride	¹A₁	C_2v
744	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
745	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
746	CF₂O	Carbonic difluoride	¹A₁	C_2v
747	CCl₂O	Phosgene	¹A₁	C_2v
748	BF₃	Borane, trifluoro-	¹A^'	D_3h
749	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
750	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
751	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
752	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
753	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
754	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
755	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
756	ClO₃^-	chlorate anion	¹A₁	C_3v
757	CF₃	Trifluoromethyl radical	²A₁	C_3v
758	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
759	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
760	CCl₃	Trichloromethyl radical	²A₁	C₃
761	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
762	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
763	SiCl₃	trichlorosilyl radical	²A₁	C_3v
764	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
765	FSSF	Difluorodisulfane	¹A	C₂
766	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
767	SOCl₂	thionyl chloride	¹A^'	C_s
768	NF₃	Nitrogen trifluoride	¹A₁	C_3v
769	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
770	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
771	PF₃	Phosphorus trifluoride	¹A₁	C_3v
772	NCl₃	nitrogen trichloride	¹A₁	C_3v
773	AsF₃	Arsenic trifluoride	¹A₁	C_3v
774	PCl₃	Phosphorus trichloride	¹A₁	C_3v
775	ClSSCl	Disulfur dichloride	¹A	C₂
776	CHF₃	Methane, trifluoro-	¹A₁	C_3v
777	CHF₂Cl	difluorochloromethane	¹A^'	C_s
778	CHFCl₂	fluorodichloromethane	¹A^'	C_s
779	CHCl₃	Chloroform	¹A₁	C_3v
780	SiHCl₃	Trichlorosilane	¹A₁	C_3v
781	CHBr₃	bromoform	¹A₁	C_3v
782	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
783	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
784	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
785	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
786	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
787	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
788	CH₃COF	Acetyl fluoride	¹A^'	NULL
789	CH₃COCl	Acetyl Chloride	¹A^'	C_s
790	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
791	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
792	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
793	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
794	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
795	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
796	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
797	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
798	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
799	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
800	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
801	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
802	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
803	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
804	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
805	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
806	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
807	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
808	C₅H₈	1,2-Pentadiene	¹A^'	C₁
809	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
810	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
811	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
812	C₅H₈	1,4-Pentadiene	¹A	C₂
813	C₅H₈	2,3-Pentadiene	¹A	C₁
814	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
815	C₅H₈	Cyclopentene	¹A^'	C_s
816	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
817	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
818	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
819	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
820	C₅H₁₀	Cyclopentane	¹A	C₁
821	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
822	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
823	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
824	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
825	C₅H₁₂	Pentane	¹A₁	C_2v
826	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
827	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
828	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
829	C₃H₂N₂	Malononitrile	¹A₁	C_s
830	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
831	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
832	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
833	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
834	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
835	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
836	C₄H₅N	Pyrrole	¹A₁	C_2v
837	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
838	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
839	C₅H₈	Spiropentane	¹A₁	D_2d
840	C₄H₉N	Cyclobutylamine	¹A^'	C_s
841	C₄H₉N	Pyrrolidine	¹A^'	C_s
842	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
843	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
844	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
845	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
846	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
847	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
848	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
849	CaCO₃	Calcium Carbonate	¹A₁	C_2v
850	PO₄^---	phosphate	¹A₁	T_d
851	SO₄^--	sulfate	¹A₁	T_d
852	H₂SO₄	Sulfuric acid	¹A	C₁
853	C₃H₃NO	Isoxazole	¹A^'	C_s
854	CH₃NO₃	Methyl nitrate	¹A^'	C_s
855	C₄H₄O	Furan	¹A₁	C₂
856	C₄H₄S	Thiophene	¹A₁	C_2v
857	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
858	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
859	C₃H₄O₂	propanedial	¹A	C₁
860	C₃H₄O₂	propenalol	¹A^'	C_s
861	CH₂CHCONH₂	Acrylamide	¹A	C_s
862	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
863	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
864	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
865	H₂NCH₂COOH	Glycine	¹A^'	C_s
866	C₄H₆O	cis-2-butenal	¹A	C_s
867	C₄H₆O	Cyclobutanone	¹A₁	C_2v
868	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
869	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
870	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
871	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
872	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
873	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
874	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
875	C₂H₆N₂O	Urea, methyl-	¹A	C₁
876	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
877	CH₃COOCH₃	methyl acetate	¹A^'	C_s
878	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
879	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
880	C₃H₇NO	dimethylformamide	¹A^'	CS methyls geared
881	C₃H₇NO	Propanamide	¹A^'	C₁
882	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
883	C₄H₈O	Cyclobutanol	¹A^'	C₁
884	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
885	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
886	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
887	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
888	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
889	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
890	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
891	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
892	C₃H₈O₂	Propylene glycol	¹A	C₁
893	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
894	C₄H₁₀O	1-Butanol	¹A^'	C_s
895	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
896	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
897	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
898	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
899	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
900	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
901	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
902	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
903	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
904	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
905	FNO₃	Fluorine nitrate	¹A^'	C_s
906	ClO₄^-	perchlorate anion	¹A₁	T_d
907	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
908	ClFO₃	Perchloryl fluoride	¹A₁	C_s
909	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
910	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
911	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
912	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
913	CF₄	Carbon tetrafluoride	¹A₁	T_d
914	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
915	SiF₄	Silicon tetrafluoride	¹A₁	T_d
916	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
917	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
918	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
919	CCl₄	Carbon tetrachloride	¹A₁	T_d
920	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
921	CBr₄	Carbon tetrabromide	¹A₁	T_d
922	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
923	C₂HF₃	Trifluoroethylene	¹A^'	C_s
924	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
925	CHClCCl₂	Trichloroethylene	¹A^'	C_s
926	HClO₄	perchloric acid	¹A	C_s
927	HSO₃F	Fluorosulfonic acid	¹A	C₁
928	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
929	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
930	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
931	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
932	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
933	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
934	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
935	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
936	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
937	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
938	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
939	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
940	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
941	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
942	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
943	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
944	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
945	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
946	C₆H₄	Benzyne	¹A₁	C_2v
947	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
948	C₆H₆	Benzene	¹A_1g	D_6h
949	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
950	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
951	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
952	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
953	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
954	C₆H₈	3-Methylenecyclopentene	¹A	C₁
955	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
956	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
957	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
958	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
959	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
960	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
961	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
962	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
963	C₆H₁₀	1-Hexyne	¹A^'	C_s
964	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
965	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
966	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
967	C₆H₁₀	2-Hexyne	¹A^'	C₁
968	C₆H₁₀	3-Hexyne	¹A₁	C_2v
969	C₆H₁₀	cyclohexene	¹A	C₂
970	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
971	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
972	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
973	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
974	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
975	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
976	C₆H₁₂	3-methylenepentane	¹A	C₁
977	C₆H₁₂	Cyclohexane	¹A	twist boat
978	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
979	C₆H₁₂	Ethylcyclobutane	¹A	C₁
980	C₆H₁₂	hex-1-ene	¹A^'	C_s
981	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
982	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
983	C₆H₁₄	Hexane	¹A_g	C_2h
984	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
985	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
986	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
987	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
988	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
989	CH₃N₅	5-Aminotetrazole	¹A	C₁
990	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
991	C₄H₄N₂	Pyrazine	¹A_g	D_2h
992	C₄H₄N₂	Pyridazine	¹A₁	C_2v
993	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
994	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
995	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
996	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
997	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
998	C₅H₅N	Pyridine	¹A₁	C_2v
999	B₃N₃H₆	borazine	¹A₁^'	D_3h
1000	C₆H₆	Fulvene	¹A₁	C_2v
1001	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1002	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1003	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1004	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1005	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1006	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1007	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1008	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1009	C₅H₉N	Pentanenitrile	¹A^'	C_s
1010	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1011	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1012	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1013	C₅H₁₁N	Piperidine	¹A^'	NH axial
1014	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1015	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1016	C₂O₄^--	oxalate anion	¹A₁	D_2d
1017	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1018	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1019	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1020	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1021	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1022	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1023	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1024	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1025	C₄H₅NS	4-Methylthiazole	¹A	C₁
1026	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1027	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1028	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1029	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
1030	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1031	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1032	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1033	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1034	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1035	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1036	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1037	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1038	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1039	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1040	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1041	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1042	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1043	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1044	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1045	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1046	C₄H₇NO	Methacrylamide	¹A	C₁
1047	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1048	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1049	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1050	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1051	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1052	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1053	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1054	NH₂COOC₂H₅	Urethane	¹A	C₁
1055	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1056	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1057	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1058	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1059	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1060	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1061	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1062	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1063	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1064	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1065	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1066	C₄H₉NO	Butanamide	¹A	C₁
1067	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1068	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1069	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1070	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1071	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1072	C₅H₁₀O	Cyclopentanol	¹A	C₁
1073	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1074	C₅H₁₀O	Pentanal	¹A^'	C₁
1075	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1076	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1077	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1078	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1079	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1080	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1081	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1082	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1083	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1084	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1085	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1086	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1087	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1088	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1089	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1090	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1091	C₅H₁₂O	2-Pentanol	¹A	C₁
1092	C₅H₁₂O	3-Pentanol	¹A	C₁
1093	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1094	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1095	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1096	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1097	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1098	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1099	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1100	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1101	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1102	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1103	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1104	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1105	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1106	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1107	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1108	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1109	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1110	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1111	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1112	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1113	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1114	BrF₅	bromine pentafluoride	¹A₁	C_4v
1115	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1116	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1117	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1118	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1119	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1120	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1121	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1122	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1123	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1124	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1125	C₆H₅CH₂	benzyl radical	²B₁	C_s
1126	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1127	C₆H₅CH₃	toluene	¹A^'	C_s
1128	C₇H₈	Norbornadiene	¹A₁	C_2v
1129	C₇H₁₂	Norbornane	¹A₁	C_2v
1130	C₇H₁₆	2-methylhexane	¹A	C₁
1131	C₇H₁₆	3-methylhexane
1132	C₇H₁₆	heptane	¹A₁	C_2v
1133	C₆H₅NH₂	aniline	¹A^'	C_s
1134	N₂O₅	Dinitrogen pentoxide		C₂
1135	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1136	C₅H₄O₂	furfural	¹A^'	OCCO trans
1137	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1138	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1139	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1140	C₅H₅NO	2-Pyridinol	¹A^'	C_s
1141	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1142	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1143	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1144	C₅H₅NO	3-Pyridinol	¹A^'	C_s
1145	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1146	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1147	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1148	C₆H₅OH	phenol	¹A^'	C_s
1149	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1150	C₅H₈O₂	Acetylacetone
1151	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1152	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1153	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1154	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1155	C₆H₅Br	bromobenzene	¹A₁	C_2v
1156	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1157	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1158	C₈H₈	cubane	¹A_1G	O_h
1159	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1160	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1161	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1162	C₈H₁₈	Octane	¹A_G	C_2h
1163	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1164	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1165	S₈	Octasulfur	¹A₁	D_4d
1166	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1167	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1168	C₆H₅OCH₃	Anisole	¹A^'	C_s
1169	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1170	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1171	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1172	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1173	C₆H₅COOH	benzoic acid	¹A^'	C_s
1174	C₁₀H₈	naphthalene	¹A_g	D_2h
1175	C₁₀H₁₆	adamantane	¹A₁	T_d
1176	C₁₂H₁₀	biphenyl	¹A	D₂
1177	C₁₄H₁₀	Anthracene	¹A_g	D_2h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	HeH	Helium hydride	heh
6	Cu	Copper atom	cu
7	Cu^-	Copper atom anion	cu-
8	Cu⁺	Copper atom cation	cu+
9	KH⁺	Potassium hydrogen cation	kh+
10	CuH	Copper monohydride	cuh
11	Ca^-	Calcium atom anion	ca-
12	Zn	Zinc atom	zn
13	Zn^-	Zinc atom anion	zn-
14	Zn⁺	Zinc atom cation	zn+
15	CaH⁺	Calcium monohydride cation	cah+
16	TiH	Titanium monohydride	tih
17	ZnH	Zinc monohydride	znh
18	ZnH⁺	Zinc, protonated	znh+
19	BeH₂⁺	Beryllium dihydride cation	beh2+
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	Sc	Scandium atom	sc
23	Sc⁺	Scandium cation	sc+
24	Ga	Gallium atom	ga
25	Ga^-	Gallium atom anion	ga-
26	Ga⁺	Gallium atom cation	ga+
27	ScH	Scandium monohydride	sch
28	ScH⁺	Scandium monohydride cation	sch+
29	GaH	Gallium monohydride	gah
30	GaH⁺	Gallium monohydride cation	gah+
31	BH₂^-	boron dihydride anion	bh2-
32	BH₂⁺	Boron dihydride cation	bh2+
33	ScH₃	Scandium trihydride	sch3
34	GaH₃	Gallium trihydride	gah3
35	BH₄	borohydride	bh4
36	C^-	Carbon atom anion	c-
37	Ti	Titanium atom	ti
38	Ti^-	Titanium atom anion	ti-
39	Ti⁺	Titanium atom cation	ti+
40	Ge	Germanium atom	ge
41	Ge^-	Germanium anion	ge-
42	Ge⁺	Germanium cation	ge+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	GeH	germylidene	geh
46	GeH⁺	Germaniun monohyrdide cation	geh+
47	GeH₂	germylene	geh2
48	GeH₂^-	germylene anion	geh2-
49	GeH₃	Germyl radical	geh3
50	GeH₃⁺	germyl cation	geh3+
51	CD₄	methane-d4	cd4
52	CH₂D₂	methane-d2	ch2d2
53	CH₃D	methane-d	ch3d
54	CH₄^-	Methane anion	ch4-
55	CHD₃	methane-d3	chd3
56	SiH₂D₂	silane-d2	sih2d2
57	SiH₄⁺	Silane cation	sih4+
58	GeH₄	Germane	geh4
59	SnH₄	Stannane	snh4
60	SiH₅⁺	Silane, protonated	sih5+
61	V	Vanadium atom	v
62	V⁺	Vanadium atom cation	v+
63	As^-	Arsenic anion	as-
64	As⁺	Arsenic cation	as+
65	Sb	Antimony atom	sb
66	AsH⁺	Arsenic monohydride cation	ash+
67	SbH	Antimony monohydride	sbh
68	NH₂⁺	Amino cation	nh2+
69	AsH₂⁺	Arsenic dihydride cation	ash2+
70	NH₃^-	Ammonia anion	nh3-
71	SbH₃	Stibine	sbh3
72	AsH₄⁺	Arsonium	ash4+
73	NH₄	Ammonium radical	nh4
74	PH₄	Phosphoranyl radical	ph4
75	Cr	Chromium atom	cr
76	Te	Tellurium atom	te
77	Te⁺	Tellurium atom cation	te+
78	CrH	Chromium hydride	crh
79	CrH⁺	Chromium hydride cation	crh+
80	TeH	Telluryl radical	teh
81	H₂S^-	Hydrogen sulfide anion	h2s-
82	H₂Te	Hydrogen Telluride	h2te
83	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
84	Mn	Manganese atom	mn
85	I	Iodine atom	iodine
86	I^-	Iodine atom anion	iodine-
87	I⁺	Iodine atom cation	iodine+
88	HI	Hydrogen iodide	hi
89	HI⁺	Hydrogen iodide cation	hi+
90	H₂Br⁺	protonated hydrogen bromide	h2br+
91	H₂I⁺	Iodonium	h2i+
92	Fe	Iron atom	fe
93	Kr	Krypton atom	kr
94	Kr⁺	Krypton cation	kr+
95	Xe	Xenon atom	xe
96	HeLi⁺	Helium Lithium cation	heli+
97	NeH	neon hydrogen	neh
98	KrH⁺	Protonated Krypton	krh+
99	XeH⁺	Xenon, protonated	xeh+
100	H₂Ar	H2 Ar dimer	h2ar
101	Co	Cobalt atom	cobalt
102	Ni	Nickel atom	ni
103	LiK	Lithium Potassium	lik
104	NaK	Sodium Potassium	nak
105	NaK⁺	Sodium Potassium diatomic cation	nak+
106	K₂	Potassium diatomic	k2
107	Cu₂	Copper diatomic	cu2
108	LiBe	Lithium Beryllium	libe
109	LiMg	Lithium magnesium	limg
110	NaBe	Sodium Beryllium	nabe
111	NaMg	Sodium Magnesium	namg
112	Be₂	Beryllium diatomic	be2
113	BeMg	Beryllium Magnesium	bemg
114	Ca₂	Calcium diatomic	ca2
115	LiB	Lithium boride	lib
116	LiAl	Lithium Aluminum	lial
117	NaAl	Sodium aluminum	naal
118	BeB	Beryllium monoboride	beb
119	BAl	Boron Aluminum	bal
120	BGa	Boron Gallium	bga
121	AlGa	Aluminum Gallium	alga
122	Ga₂	Gallium diatomic	ga2
123	HBBH	Diborane(2)	hbbh
124	LiBH₄	Lithium borohydride	libh4
125	HBHHBH	Diborane(4) C2V	hbhhbh
126	B₂H₆⁺	Diborane cation	b2h6
127	Al₂H₆	dialane	al2h6
128	Ga₂H₆	digallane	ga2h6
129	LiC	Lithium Carbide	lic
130	BeC	Beryllium Carbide	bec
131	CaC	Calcium monocarbide	cac
132	AlC	Aluminum carbide	alc
133	BSi	Boron silicide	bsi
134	GeC	Germanium monocarbide	gec
135	SiGe	Silicon Germanium	sige
136	Ge₂	Germanium diatomic	ge2
137	ZnCH₂	Zinc methylene	znch2
138	H₂CC^-	vinylidene anion	h2cc-
139	HCCH^-	acetylene anion	c2h2-
140	Si₂H₂	disilyne	si2h2
141	CuCH₃	monomethyl copper	cuch3
142	ZnCH₃	Zinc monomethyl	znch3
143	CH₂BH	methyleneborane	ch2bh
144	C₂H₃^-	vinyl anion	c2h3-
145	Si₂H₄	Disilene	si2h4
146	CH₃BH₂	methylborane	ch3bh2
147	C₂H₅^-	Ethyl anion	c2h5-
148	C₂H₆⁺	ethane cation	c2h6+
149	GeH₃CH₃	methyl germane	geh3ch3
150	C₂H₇⁺	Ethane, protonated	c2h7+
151	LiP	Lithium monophosphide	lip
152	BeN⁺	Beryllium mononitride cation	ben+
153	MgN	Magnesium Nitride	mgn
154	AlN^-	aluminum mononitride anion	aln-
155	BP	Boron monophosphide	bp
156	AlP	Aluminum monophosphide	alp
157	GaN	Gallium mononitride	gan
158	GaP	Gallium monophosphide	gap
159	GaAs	Gallium arsenide	gaas
160	TiN	Titanium mononitride	tin
161	AsN	Arsenic mononitride	asn
162	AsP	Arsenic monophosphide	asp
163	SbN	Antimony nitride	sbn
164	HNC⁺	hydrogen isocyanide cation	hnc+
165	HCP⁺	Phosphaethyne cation	hcp+
166	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
167	LiNH₂	lithium amide	linh2
168	HBNH	Boranimine	hbnh
169	CNH₂	Aminomethylidyne radical	cnh2
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN	Dihydrogen cyanide radical	h2cn
172	H₂CN⁺	hydrocyanonium cation	h2cn+
173	HCNH	methyleneazane	hcnh
174	HCNH⁺	N-protonated HCN	hcnh+
175	H₂NN	Isodiazene	h2nn
176	N₂H₂	(Z)-Diazene	n2h2z
177	N₂H₂⁺	trans-diazene cation	n2h2+
178	CH₂NH⁺	Methanimine cation	ch2nh+
179	CHNH₂	aminomethylene	chnh2
180	CHNH₂⁺	Aminocarbene cation	chnh2+
181	BH₂NH₂	Boranamine	bh2nh2
182	N₂H₄⁺	hydrazine cation	n2h4+
183	CH₃NH₂⁺	methyl amine cation	ch3nh2+
184	SiH₃NH₂	Silane, amino	sih3nh2
185	N₂H₅⁺	protonated hydrazine	n2h5+
186	BH₃PH₃	borane phosphine	bh3ph3
187	CH₃NH₃	methyl ammonium radical	ch3nh3
188	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
189	N₂H₇⁺	ammonia ammonium dimer	n2h7+
190	LiO^-	lithium oxide anion	lio-
191	LiS	Lithium monosulfide	lis
192	LiS⁺	Lithium sulfide cation	lis+
193	NaO^-	sodium oxide anion	nao-
194	KO	Potassium monoxide	ko
195	KO⁺	Potassium monoxide cation	ko+
196	NaS	Sodium sulfide	nas
197	CuO	Copper Monoxide	cuo
198	LiSe	Lithium monoselenide	lise
199	CaS	Calcium sulfide	cas
200	ZnO	zinc monoxide	zno
201	ZnS	Zinc sulfide	zns
202	ScO	Scandium monoxide	sco
203	GaO	Gallium monoxide	gao
204	GaS	Gallium monosulfide	gas
205	TiO	Titanium monoxide	tio
206	GeO	Germanium monoxide	geo
207	GeO⁺	Germanium monoxide cation	geo+
208	GeS	Germanium monosulfide	ges
209	SiSe	Silicon Monoselenide	sise
210	SiSe⁺	Silicon Monoselenide cation	sise+
211	GeSe	Germanium monoselenide	gese
212	VO	Vanadium monoxide	vo
213	NSe	Nitrogen monoselenide	nse
214	AsS	Arsenic monosulfide	ass
215	PSe	Phosphorus monoselenide	pse
216	AsSe	Arsenic monoselenide	asse
217	O₂^--	dioxygen dianion	o2--
218	TeO	Tellurium monoxide	teo
219	Te₂	Tellurium diatomic	te2
220	KOH	Potassium hydroxide	koh
221	COH	Hydroxymethylidyne	coh
222	COH⁺	Carbon Monoxide, protonated	coh+
223	NOH	Hydroxyimidogen	noh
224	NOH⁺	O-protonated nitric oxide	noh+
225	HNS^-	Sulfur imide anion	hns-
226	HO₂⁺	Hydroperoxy cation	ho2+
227	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
228	SOH	Sulfur Hydroxide	soh
229	SOH⁺	Sulfur Monoxide, protonated	soh+
230	HS₂	Thiosulfeno radical	hs2
231	HOCH	hydroxycarbene	hoch
232	H₂CS^-	thioformaldehyde anion	h2cs-
233	H₂CS⁺	thioformaldehyde cation	h2cs+
234	H₂CSe	Selenoformaldehyde	h2cse
235	H₂NO	nitroxide	h2no
236	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
237	H₂OO	water oxide	h2oo
238	HOSH	hydrogen thioperoxide	hosh
239	H₂S₂⁺	hydrogen disulfide cation	h2s2+
240	H₂Se₂	hydrogen diselenide	h2se2
241	CH₃O^-	methoxy anion	ch3o-
242	CH₃O⁺	Methoxy cation	ch3o+
243	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
244	NH₂OH⁺	Hydroxylamine cation	nh2oh+
245	NH₃O	Ammonia Oxide	nh3o
246	H₂POH	Phosphinous acid	h2poh
247	H₃PO	Phosphine oxide	h3po
248	NH₂SH	Thiohydroxylamine	nh2sh
249	NH₃S	sulfidoazane	nh3s
250	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
251	CH₃OH^-	Methyl alcohol anion	ch3oh-
252	CH₃OH⁺	Methyl alcohol cation	ch3oh+
253	CH₃SH⁺	Methanethiol cation	ch3sh+
254	SiH₃OH	silanol	sih3oh
255	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
256	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
257	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
258	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
259	H₅O₂⁺	Dihydroxonium ion	h5o2+
260	CuF	Copper monofluoride	cuf
261	CuCl	Copper monochloride	cucl
262	LiI	Lithium Iodide	lii
263	NaI	Sodium Iodide	nai
264	KI	Potassium Iodide	ki
265	TiCl	Titanium Monochloride	ticl
266	ZnF	Zinc monofluoride	znf
267	ZnF^-	Zinc monofluoride anion	znf-
268	ZnF⁺	Zinc monofluoride cation	znf+
269	ZnCl	Zinc monochloride	zncl
270	CaBr	Calcium monobromide	cabr
271	ScF	Scandium monofluoride	scf
272	BBr	Boron monobromide	bbr
273	GaF	Gallium monofluoride	gaf
274	GaF⁺	Gallium monofluoride cation	gaf+
275	AlBr	Aluminum monobromide	albr
276	GaCl	Gallium monochloride	gacl
277	GaCl⁺	Gallium monochloride cation	gacl+
278	AlI	Aluminum monoiodide	ali
279	GaBr	Gallium monobromide	gabr
280	CBr	Carbon monobromide	cbr
281	GeF	Germanium monofluoride	gef
282	GeF⁺	Germanium monofluoride cation	gef+
283	GeCl	Germanium monochloride	gecl
284	GeCl⁺	Germanium monochloride cation	gecl+
285	SiBr	Silicon monobromide	sibr
286	SiBr⁺	Silicon monobromide cation	sibr+
287	NBr	nitrogen monobromide	nbr
288	AsCl	Arsenic monochloride	ascl
289	PBr	Phosphorus monobromide	pbr
290	SbF	Antimony monofluoride	sbf
291	SbCl	Antimony monochloride	sbcl
292	BrO	Bromine monoxide	bro
293	BrO^-	Bromine monoxide anion	bro-
294	BrO⁺	Bromine monoxide cation	bro+
295	SeF	Selenium monofluoride	sef
296	SBr	Sulfur monobromide radical	sbr
297	SBr⁺	Sulfur monobromide cation	sbr+
298	SeCl	Selenium monochloride	secl
299	IO	Iodine monoxide	io
300	SeBr	Selenium monobromide	sebr
301	ClF^-	clorine monofluoride anion	clf-
302	BrF^-	bromine fluoride anion	brf-
303	IF	Iodine monofluoride	if
304	ICl	Iodine monochloride	icl
305	IBr	Iodine monobromide	ibr
306	I₂	Iodine diatomic	i2
307	I₂⁺	Iodine diatomic cation	i2+
308	HCCl	Chloromethylene	hccl
309	HSiF	fluorosilylene	hsif
310	HSiCl	Chlorosilylene	hsicl
311	HSiBr	monobromosilylene	hsibr
312	CHBr	bromomethylene	chbr
313	HOCl⁺	hypochlorous acid cation	hocl+
314	HOBr⁺	Hypobromous acid cation	hobr+
315	HOI	Hypoiodous acid	hoi
316	F₂H⁺	Fluorine, protonated	f2h+
317	FHF	Hydrogen difluoride	fhf
318	FHF^-	Hydrogen difluoride anion	fhf-
319	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
320	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
321	Cl₂H⁺	Chlorine, protonated	cl2h+
322	CH₂Br	bromomethyl radical	ch2br
323	CH₂F⁺	fluoromethyl cation	ch2f+
324	CH₂Cl⁺	chloromethyl cation	ch2cl+
325	CH₂Cl	chloromethyl radical	ch2cl
326	H₂F₂	Hydrogen fluoride dimer	h2f2
327	CH₃F⁺	methyl fluoride cation	ch3f+
328	CD₃F	methylfluoride-d3	cd3f
329	CD₃Cl	methyl chloride d3	cd3cl
330	CH₃Cl⁺	Methyl chloride cation	ch3cl+
331	GeH₃F	monofluorogermane	geh3f
332	GeH₃Cl	monochlorogermane	geh3cl
333	SiH₃Br	bromosilane	sih3br
334	CH₃I	methyl iodide	ch3i
335	SiH₃I	Silyl Iodide	sih3i
336	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
337	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
338	NH₄Cl	Ammonium chloride	nh4cl
339	LiNe⁺	Lithium Neon cation	line+
340	Ne₂	Neon diatomic	ne2
341	Ne₂⁺	Neon diatomic cation	ne2+
342	Ar₂	Argon diatomic	ar2
343	Ar₂⁺	Argon diatomic cation	ar2+
344	Li₃	Lithium trimer	li3
345	Li₃⁺	Lithium trimer cation	li3+
346	C₃⁺	carbon trimer cation	c3+
347	SiC₂	Silicon dicarbide	sic2
348	C₃H₃	cyclopropenyl radical	cpr
349	C₃H₃^-	Propargyl anion	c3h3-
350	C₃H₄	cyclopropene	cprop
351	C₃H₅⁺	Allyl cation	allyl+
352	CH₃CHCH	1-propenyl radical	ch3chch
353	Zn(CH₃)₂	dimethyl zinc	dmz
354	C₃H₇⁺	cyclopropane, protonated	c3h7+
355	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
356	Si₃H₈	trisilane	si3h8
357	LiCN	lithium cyanide	licn
358	NaCN	Sodium Cyanide	nacn
359	KCN	Potassium cyanide	kcn
360	CuCN	Copper cyanide	cucn
361	ZnCN	Zinc monocyanide	zncn
362	ZnNC	Zinc isocyanide	znnc
363	AlCN	Aluminum monocyanide	alcn
364	AlNC	Aluminum isocyanide	alnc
365	CN₂	3H-Diazirin-3-ylidene	cn2
366	CNN	Diazocarbene	cnn
367	NCN	Cyanoimidogen	ncn
368	N₃⁺	azide cation	n3+
369	HCCN	cyanomethylene	hccn
370	HCNN	diazomethyl radical	hcnn
371	HN₃⁺	Hydrazoic acid cation	hn3+
372	HNNNH⁺	1,2-Triazadienium	n2h3+
373	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
374	CH₃CN^-	acetonitrile anion	ch3cn-
375	CH₃CN⁺	Acetonitrile cation	ch3cn+
376	CHNCH₂	2H-Azirine	c157164
377	CHNHCH	1H-Azirine	chnhch
378	H₂CCNH	Ethenimine	ch2cnh
379	H₂CNCH	methyleneaminomethylene	ch2nch
380	HCCNH₂	Ethynamine	hccnh2
381	HCNCH₂⁺	2H-Azirine cation	hcnch2+
382	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
383	NCNH₃⁺	Cyanamide, protonated	ncnh3+
384	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
385	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
386	CH₂CHNH	vinylazine	ch2chnh
387	CH₃CHN	methylmethaniminyl radical	ch3chn
388	NH₂BHNH₂	diaminoborane	nh2bhnh2
389	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
390	C₂H₆N⁺	aziridine, protonated	c2h6n+
391	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
392	CH₃PHCH₃	dimethylphosphine	ch3phch3
393	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
394	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
395	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
396	Li₂O	dilithium oxide	li2o
397	Li₂O⁺	dilithium oxide cation	li2o+
398	Li₂S	dilithium sulfide	li2s
399	Na₂O	disodium monoxide	na2o
400	Na₂S	Sodium sulfide	na2s
401	LiO₂	Lithium dioxide	lio2
402	NaO₂	Sodium superoxide	nao2
403	CCO	Dicarbon monoxide	cco
404	NNS	Nitrogen sulfide	nns
405	PPO	Phosphorus oxide phosphide	ppo
406	CS₂^-	Carbon disulfide anion	cs2-
407	TiO₂	Titanium dioxide	tio2
408	SiS₂	Silicon disulfide	sis2
409	GeO₂	Germanium dioxide	geo2
410	SCSe	Carbon sulfide selenide	scse
411	GeS₂	Germanium disulfide	ges2
412	CSe₂	Carbon diselenide	cse2
413	SCTe	Carbon sulfide Telluride	scte
414	NSO	sulfinyl amidogen	NSO
415	SNO	Nitrogen oxide sulfide	sno
416	AsO₂	Aresenic dioxide	aso2
417	S₃^-	Sulfur trimer anion	s3-
418	S₃⁺	Sulfur trimer cation	s3+
419	SeO₂⁺	Selenium dioxide cation	seo2+
420	TeO₂	Tellurium Dioxide	teo2
421	CS₂H⁺	Carbon disulfide, protonated	cs2h+
422	HNCS	Isothiocyanic acid	hncs
423	HSCN	thiocyanic acid	hscn
424	HNNO	nitrosoazane	hnno
425	HNNO⁺	Nitrous oxide, N-protonated	hnno+
426	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
427	HCOO	formate neutral radical	hcoo
428	O₃H⁺	protonated ozone	o3h+
429	SO₂H⁺	protonated sulfur dioxide	so2h+
430	CH₂CS	Thioketene	ch2cs
431	Be(OH)₂	Beryllium hydroxide	beo2h2
432	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
433	NH₂NO	Nitrosamide	nh2no
434	H₂COO	Dioxymethyl radical	h2coo
435	H₂COO⁺	dioxymethyl cation	h2coo+
436	H₂O₃	Hydrogen trioxide	h2o3
437	HSSSH	trisulfane	hsssh
438	NaOCH₃	Sodium methoxide	naoch3
439	CH₂BOH	hydroxy(methylene)borane	ch2boh
440	BH₃CO	Borane carbonyl	bh3co
441	CH₃BO	Borane, methyloxo-	ch3bo
442	CH₂CHO	Vinyloxy radical	ch2cho
443	CH₂COH⁺	ketene, protonated	ch2coh+
444	CH₃CO^-	Acetyl anion	ch3co-
445	CH₂NOH	formaldoxime	ch2noh
446	CH₃NO	nitrosomethane	ch3no
447	CNOH₃	1,2-oxaziridine	cnoh3
448	HOCHNH	hydroxymethylimine	hochnh
449	CHSNH₂	thioformamide	chsnh2
450	NHCHSH	Methanimidothioic acid	nhchsh
451	CH₂OOH	CH2OOH radical	ch2ooh
452	C₂H₄O⁺	ethylene oxide cation	c2h4o+
453	CH₃CHO⁺	acetaldehyde cation	ch3cho+
454	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
455	CH₂CHSH	Ethenethiol	ch2chsh
456	H₂CONH₂⁺	protonated formamide	h2conh2+
457	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
458	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
459	CH₂(OH)₂	methanediol	ch2o2h2
460	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
461	HSCH₂SH	Methanedithiol	ch4s2
462	C₂H₄OH⁺	ethylene oxide, protonated	c2h4oh+
463	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
464	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
465	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
466	CH₃OCH₂	methoxymethyl radical	ch3och2
467	NH₂CH₂OH	aminomethanol	nh2ch2oh
468	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
469	CH₃SeCH₃	dimethylselenide	dmse
470	CuF₂	Copper difluoride	cuf2
471	ZnF₂	Zinc difluoride	znf2
472	CNF	iso cyanogen fluoride	cnf
473	ICN	Cyanogen iodide	icn
474	FBO	Boron monofluoride monoxide	fbo
475	BeF₂	Beryllium fluoride	bef2
476	MgF₂	Magnesium fluoride	mgf2
477	BeCl₂	Beryllium chloride	becl2
478	CaCl₂	Calcium Chloride	cacl2
479	ZnCl₂	Zinc dichloride	zncl2
480	BeBr₂	Beryllium bromide	bebr2
481	CaBr₂	Calcium dibromide	cabr2
482	CaF₂	Calcium difluoride	caf2
483	FCO	Carbonyl fluoride	fco
484	FCO⁺	Carbonyl fluoride cation	fco+
485	ClCO	carbonyl monochloride	clco
486	BF₂	Boron difluoride radical	bf2
487	FNS	Thionitrosyl fluoride	fns
488	FSN	Thiazyl fluoride	fsn
489	OPCl	Phosphorus oxychloride	opcl
490	BrNO	Nitrosyl bromide	brno
491	INO	Nitrosyl iodide	ino
492	CFCl	chlorofluoromethylene	cfcl
493	SiF₂	Silicon difluoride	sif2
494	SiF₂⁺	Silicon difluoride cation	sif2+
495	GeF₂	Germanium difluoride	gef2
496	GeCl₂	Germanium dichloride	gecl2
497	CBr₂	dibromomethylene	cbr2
498	FOO	Dioxygen monofluoride radical	foo
499	FOO⁺	Fluorine dioxide cation	foo+
500	ClSO	Sulfur chloride oxide	clso
501	BrOO	Bromine dioxide	broo
502	OBrO	Bromine dioxide radical	obro
503	PF₂	Phosphorus difluoride	pf2
504	PF₂⁺	Phosphorus difluoride cation	pf2+
505	FClO	chlorosyl fluoride	fclo
506	ClOF	Chlorine hypofluorite	clof
507	SF₂^-	sulfur difluoride anion	sf2-
508	SeF₂	Selenium difluoride	sef2
509	BrOCl	Bromine hypochlorite	brocl
510	SeCl₂	Selenium Dichloride	secl2
511	SBr₂	Sulfur dibromide	sbr2
512	SeBr₂	Selenium dibromide	sebr2
513	BrOBr	Bromine oxide	brobr
514	F₃^-	trifluoride anion	f3-
515	Cl₃^-	trichloride anion	cl3-
516	Br₃^-	tribromide anion	br3-
517	I₃^-	triiodide	i3-
518	SFCl	Sulfur chloride fluoride	sfcl
519	HCCCl	Chloroacetylene	hcccl
520	HCCBr	bromoacetylene	hccbr
521	HFCO⁺	formyl fluoride cation	hfco+
522	COHCl	Formyl chloride	cohcl
523	COHBr	Formyl bromide	cohbr
524	CHCl₂	dichloromethyl radical	chcl2
525	CHF₂	difluoromethyl radical	chf2
526	CHF₂⁺	difluoromethyl cation	chf2+
527	CHFCl	Chlorofluoromethyl radical	chfcl
528	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
529	CHCl₂⁺	dichloromethyl cation	chcl2+
530	CHBr₂	dibromomethyl radical	chbr2
531	HOClO	Chlorous acid	hoclo
532	NHF₂	difluoramine	nhf2
533	NHCl₂	dichloroamine	nhcl2
534	SiH₂F₂	difluorosilane	sih2f2
535	CH₂BrF	Methane, bromofluoro-	ch2fbr
536	CH₂BrCl	Methane, bromochloro-	ch2clbr
537	CH₂FI	fluoroiodomethane	ch2fi
538	CH₂ClI	chloroiodomethane	ch2cli
539	CH₂BrI	bromoiodomethane	ch2bri
540	CH₂I₂	Diiodomethane	ch2i2
541	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
542	CH₂CHF⁺	fluoroethene cation	ch2chf+
543	C₂H₃I	Vinyl iodide	c2h3i
544	CH₂FOH	fluoromethanol	ch2foh
545	CH₃OCl	methyl hypochlorite	ch3ocl
546	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
547	CHClCH₃	1-chloroethyl radical	chclch3
548	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
549	C₂H₅I	Ethyl iodide	c2h5i
550	KrF₂	Krypton difluoride	krf2
551	XeF₂	Xenon difluoride	xef2
552	B₄H₁₀	Tetraborane(10)	b4h10
553	C₄H₄	cyclobutadiene	cbd
554	C₄H₄	Tetrahedrane	c4h4
555	CHCCH₂CH₃	1-Butyne	c107006
556	CH₃CHCHCH₂	methylallyl radical	c4h7
557	C₄H₈	methylcyclopropane	mcp
558	B(CH₃)₃	trimethylborane	bme3
559	Al(CH₃)₃	trimethyl aluminum	tma
560	SiH(CH₃)₃	trimethylsilane	trimsi
561	Li₃N	trilithium nitride	li3n
562	As₄	Arsenic tetramer	as4
563	HCCCN⁺	Cyanoacetylene cation	hcccn+
564	H₂CNCN	cyanamide, methylene	ch2ncn
565	HNCCNH	Ethenediimine	hnccnh
566	CH₃N₃	methyl azide	ch3n3
567	NH₂CCNH₂	Diaminoacetylene	daa
568	NH₂CH₂CN	Aminoacetonitrile	aan
569	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
570	C₂H₅CN	ethyl cyanide	c2h5cn
571	CH₅N₃	Guanidine	guanidine
572	C₄H₆	Bicyclo[1.1.0]butane	c157335
573	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
574	H₂NCHCHNH₂	diaminoethylene	dae
575	CH₆N₃⁺	guanidinium	ch6n3+
576	CH₇N₃	triaminomethane	tam
577	C₃H₇N	Azetidine	azet
578	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
579	P(CH₃)₃	trimethylphosphine	tmp
580	N(SiH₃)₃	trisilylamine	tsa
581	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
582	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
583	Li₂O₂	dilithium dioxide	li2o2
584	Na₂O₂	disodium dioxide	na2o2
585	K₂O₂	dipotassium dioxide	k2o2
586	C₃O	Tricarbon monoxide	c3o
587	S₂N₂	Disulfur dinitride	s2n2
588	CO₃	Carbon trioxide	co3
589	CS₃^--	Carbonotrithioate	cs3--
590	NO₃^-	nitrate anion	no3-
591	NO₃⁺	nitrogen trioxide cation	no3+
592	SO₃^--	Sulfate dianion	so3--
593	SeO₃	selenium trioxide	seo3
594	S₄	Sulfur tetramer	s4
595	TeO₃	Tellurium trioxide	teo3
596	HSO₃	Hydroxysulfonyl radical	hso3
597	NH₂NO₂	nitramide	nh2no2
598	C₂H₂CO	cyclopropenone	c2h2co
599	C₃H₂O	Propadienal	c3h2o
600	HCCCHO	2-propynal	hcccho
601	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
602	H₂CO₃	Carbonic acid	h2co3
603	H₂CS₃	thiocarbonic acid	h2cs3
604	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
605	H₂SO₃	Sulfurous acid	h2so3
606	C₂H₃NO	Nitrosoethylene	c2h3no
607	CH₃NCO	methylisocyante	ch3nco
608	HOCH₂CN	cyanomethanol	hoch2cn
609	NH₂COOH	Carbamic acid	nh2cooh
610	H₃AlO₃	Aluminum hydroxide	h3alo3
611	H₃CO₃⁺	carbonic acid, protonated	h3co3+
612	NH₂CONH₂⁺	Urea cation	urea+
613	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
614	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
615	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
616	CH₃COCH₂	Acetonyl radical	ch3coch2
617	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
618	CH₃C(OH)=NH	Ethaninidic acid	eia
619	HCONHCH₃	N-methylformamide	nmfa
620	CH₃CSNH₂	Ethanethioamide	ch3csnh2
621	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
622	H₂NCOHNH₂⁺	urea, protonated	ureah+
623	C₂H₅OO	ethylperoxy radical	c2h5oo
624	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
625	C₃H₅OH	Cyclopropanol	cproh
626	C₃H₆O	2-Propen-1-ol	c107186
627	C₃H₆O	Acetone enol	enol
628	C₃H₆O	Oxetane	oxetane
629	CH₃COCH₃^-	acetone anion	ch3coch3-
630	CH₃CSCH₃	Thioacetone	ch3csch3
631	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
632	HOCH₂CH₂NH₂	monoethanolamine	mea
633	Li₂F₂	Lithium fluoride dimer	li2f2
634	Na₂F₂	Sodium Fluoride Dimer	na2f2
635	Na₂Cl₂	Disodium dichloride	na2cl2
636	FNO₂	Nitryl fluoride	fno2
637	FONO	Nitrosyl hypofluorite	fono
638	ClONO	chlorine nitrite	clono
639	BrONO	Bromine nitrite	brono
640	CF₂O⁺	Carbonic difluoride cation	f2co+
641	COFCl	Carbonic chloride fluoride	cofcl
642	Cl₂CS	Thiophosgene	cl2cs
643	COBr₂	Carbonic dibromide	cobr2
644	BClF₂	Chlorodifluoroborane	bclf2
645	ScF₃	Scandium trifluoride	ScF3
646	BCl₃⁺	Boron Trichloride cation	bcl3+
647	GaF₃	Gallium trifluoride	gaf3
648	GaCl₃	Gallium trichloride	gacl3
649	BBr₃	Boron tribromide	bbr3
650	AlBr₃	Aluminum Bromide	albr3
651	ClO₃	Chlorine trioxide	clo3
652	BrO₃^-	Bromate anion	bro3-
653	CF₂Cl	difluorochloromethyl radical	cf2cl
654	SiF₃	Silicon trifluoride radical	sif3
655	SiF₃⁺	Silicon trifluoride cation	sif3+
656	CFCl₂	dichlorofluoromethyl radical	cfcl2
657	CBr₃	tribromomethyl radical	cbr3
658	FOOF	Perfluoroperoxide	foof
659	ClO₂F	Chloryl fluoride	clo2f
660	F₂SO	Thionyl Fluoride	f2so
661	ClOOCl	Dichlorine dioxide	cloocl
662	SSCl₂	Thiothionyl chloride	sscl2
663	SeOCl₂	selenium oxychloride	seocl2
664	SbF₃	Antimony Trifluoride	sbf3
665	AsCl₃	Arsenous trichloride	ascl3
666	SbCl₃	Antimony Trichloride	sbcl3
667	NBr₃	Nitrogen Tribromide	nbr3
668	PBr₃	Phosphorus tribromide	pbr3
669	AsBr₃	Arsenic tribromide	asbr3
670	NI₃	Nitrogen triiodide	ni3
671	PI₃	Phosphorus triiodide	pi3
672	SF₃	Sulfur trifluoride	sf3
673	ClF₃	Chlorine trifluoride	clf3
674	BrF₃	Bromine trifluoride	brf3
675	IF₃	iodone trifluoride	if3
676	HClO₃	Chloric Acid	hclo3
677	SiHF₃	trifluorosilane	sihf3
678	CDCl₃	trichloromethane-d	cdcl3
679	CHBrF₂	Methane, bromodifluoro-	chbrf2
680	CHFClBr	fluorochlorobromomethane	chfclbr
681	CHBrCl₂	Methane, bromodichloro-	chbrcl2
682	CHF₂I	difluoroiodomethane	chf2i
683	CHBr₂F	dibromofluoromethane	chbr2f
684	CHFClI	fluorochloroiodomethane	chfcli
685	CHCl₂I	dichloroiodomethane	chcl2i
686	CHClBr₂	Methane, dibromochloro-	chclbr2
687	CHI₃	Iodoform	chi3
688	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
689	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
690	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
691	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
692	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
693	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
694	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
695	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
696	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
697	CH₂ClCHO	chloroacetaldehyde	ch2clcho
698	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
699	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
700	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
701	CH₂CFCH₃	2-fluoropropene	2fpro
702	CH₂CHCH₂F	Allyl Fluoride	allylf
703	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
704	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
705	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
706	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
707	CH₂FCH₂CH₃	1-Fluoropropane	prf1
708	CH₃CHFCH₃	2-Fluoropropane	prf2
709	CH₃CH₂CH₂Br	n-propyl bromide	prbr
710	CH₃CHBrCH₃	i-propyl bromide	iprbr
711	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
712	B₅H₉	pentaborane9	b5h9
713	C₅H₄	pentatetraene	ptrene
714	C₅H₅	cyclopentadienyl radical	c5h5
715	C₅H₆	Propellane	propellane
716	C₅H₇	1,3-pentadienyl radical	pdyl
717	C₅H₇	cyclopentenyl radical	cpyl
718	C₅H₈	1-pentyne	a1pentyne
719	C₅H₈	Bicyclo[1.1.1]pentane	bcp
720	C₅H₈	Ethenylcyclopropane	c693867
721	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
722	CH₂N₄	1H-Tetrazole	1htz
723	C₃H₃N₂	imidazolyl radical	im
724	C₃H₃N₂^-	imidizolyl anion	im-
725	C₂H₃N₃	1H-1,2,4-Triazole	c288880
726	C₄H₄N	pyrrolide radical	c4h4n
727	C₄H₄N^-	pyrrolide anion	c4h4n-
728	C₃H₄N₂	2H-Imidazole	imid2h
729	C₄H₅N	2H-pyrrole	pyrrole2
730	C₄H₅N	3H-pyrrole	pyrrole3
731	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
732	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
733	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
734	C₄H₆N⁺	pyrrole, protonated	ppyr
735	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
736	CH₃CH₂CH₂CN	Butanenitrile	c109740
737	NH(C₂H₅)₂	diethylamine	dea
738	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
739	B₂O₃	diboron trioxide	b2o3
740	MgCO₃	Magnesium Carbonate	mgco3
741	BeCO₃	Beryllium Carbonate	beco3
742	ONONO	Nitrosyl nitrite	onono
743	HOONO₂	peroxy nitric acid	hoono2
744	HSO₄^-	bisulfate anion	hso4-
745	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
746	C₃H₂O₂	Propiolic acid	c3h2o2
747	CHOCOOH	oxo acetic acid	oaa
748	CHOOCHO	diformyl ether	choocho
749	H₂SeO₄	Selenic acid	h2seo4
750	C₃H₃NO	Oxazole	oxazole
751	C₃H₃NS	Thiazole	thiazole
752	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
753	H₃PO₄	Phosphoric Acid	h3po4
754	C₄H₄O⁺	Furan cation	furan+
755	CH₃COCCH	3-butyn-2-one	c1423605
756	C₄H₄Se	selenophene	c4h4se
757	C₃H₄O₂	Methyl glyoxal	megly
758	HOCHCCHOH	allenediol	aldiol
759	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
760	C₂H₄O₃	trioxolane124	triox
761	HOCH₂COOH	Hydroxyacetic acid	hac
762	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
763	CH₃CH₂COOH	Propanoic Acid	propanoic
764	HCOOC₂H₅	Ethyl formate	faee
765	C₄H₈O	Furan, tetrahydro-	thf
766	C₄H₁₀O	Methyl propyl ether	meopr
767	C₄H₁₀O⁺	1-Butanol cation	butanol1+
768	C₄H₉SH	1-Butanethiol	bush
769	ClONO₂	Chlorine nitrate	clono2
770	BrONO₂	Bromine nitrate	brono2
771	TiCl₄	Titanium tetrachloride	ticl4
772	SO₂F₂	Sulfuryl fluoride	so2f2
773	TiF₄	Titanium tetrafluoride	tif4
774	GeF₄	Germanium tetrafluoride	gef4
775	CCl₄⁺	Carbon tetrachloride cation	ccl4+
776	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
777	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
778	CF₃I	trifluoroiodomethane	cf3i
779	CBrCl₃	Methane, bromotrichloro-	cbrcl3
780	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
781	GeCl₄	Germanium Tetrachloride	gecl4
782	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
783	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
784	CCl₃I	trichloroiodomethane	ccl3i
785	CFBr₃	fluorotribromomethane	cfbr3
786	CFClBrI	fluorochlorobromoiodomethane	cfclbri
787	CBr₃Cl	tribromochloromethane	cbr3cl
788	CF₂I₂	difluorodiiodomethane	cf2i2
789	CCl₂I₂	dichlorodiiodomethane	ccl2i2
790	SiBr₄	Silicon tetrabromide	sibr4
791	CBr₃I	tribromoiododmethane	cbr3i
792	GeBr₄	Germanium tetrabromide	gebr4
793	CI₄	tetraiodomethane	ci4
794	SiI₄	silicon tetraiodide	sii4
795	ClOF₃	Chlorine trifluoride oxide	clof3
796	SeF₄	Selenium tetrafluoride	sef4
797	SCl₄	Sulfur tetrachloride	scl4
798	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
799	CF₃OH	trifluoromethanol	cf3oh
800	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
801	CHClCCHCl	1,3-dichloroallene	chclcchcl
802	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
803	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
804	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
805	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
806	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
807	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
808	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
809	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
810	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
811	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
812	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
813	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
814	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
815	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
816	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
817	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
818	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
819	C₄H₉F	1-fluorobutane	butaf1
820	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
821	XeF₄	Xenon tetrafluoride	xef4
822	C₂H₂N₂O	Furazan	furazan
823	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
824	NH₃BF₃	Amminetrifluoroboron	nh3bf3
825	C₆H₂	hexatriyne	c6h2
826	C₆H₅	phenyl	phenyl
827	C₆H₅^-	phenyl anion	phenyl-
828	C₆H₆	Prismane	prismane
829	C₆H₆	1,2,4,5-Hexatetraene	ht1245
830	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
831	C₆H₆	Benzvalene	bv
832	C₆H₆	Dewar Benzene	dewar
833	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
834	C₆H₆	Trimethylenecycopropane	tmcp
835	C₆H₆⁺	Benzene cation	c6h6+
836	C₆H₇⁺	benzene, protonated	c6h7+
837	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
838	C₆H₁₀	1,5-Hexadiene	c592427
839	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
840	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
841	C₆H₁₂	(E)-2-Hexene	e2hexene
842	C₆H₁₂	(E)-hex-3-ene	e3hexene
843	C₆H₁₂	(Z)-hex-2-ene	z2hexene
844	C₆H₁₂	(Z)-hex-3-ene	z3hexene
845	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
846	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
847	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
848	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
849	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
850	C₄H₂N₂	Fumaronitrile	c4h2n2
851	C₅H₅N	E-2,4-pentadienenitrile	bdcn
852	C₅H₆N⁺	Pyridinium	c5h6n
853	Li₂CO₃	Lithium Carbonate	li2co3
854	Na₂CO₃	Sodium Carbonate	na2co3
855	MgSO₄	Magnesium Sulfate	mgso4
856	C₃H₂O₃	vinylene carbonate	vica
857	C₂H₂O₄	Oxalic Acid	oxalic
858	C₄H₄O₂	2(5H)-Furanone	furanone
859	C₂H₄N₂S₂	Ethanedithioamide	c79403
860	C₂H₄CO₃	Ethylene carbonate	etco3
861	C₂H₄O₄	Formic acid dimer	fadimer
862	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
863	C₅H₆O	2H-Pyran	pyran2
864	C₅H₆O	2-methylfuran	furan2m
865	C₅H₆O	3-Methylfuran	furan3m
866	C₅H₆O	Pentadienal	pdal
867	C₄H₆O₂	Crotonic Acid	crot
868	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
869	C₅H₈O	Cyclopentanone	c120923
870	C₅H₈O	Methyl cyclopropyl ketone	c765435
871	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
872	C₄H₈O₂	Ethyl acetate	c141786
873	C₅H₁₀O	2-methylbutyraldehyde	2meba
874	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
875	C₄F₂	difluorobutadiyne	c4f2
876	ClCOClCO	Oxalyl chloride	oxcl
877	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
878	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
879	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
880	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
881	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
882	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
883	C₂FCl₃	fluorotrichloroethene	c2fcl3
884	C₂Br₄	tetrabromoethene	c2br4
885	SiF₅^-	silicon pentafluoride anion	sif5-
886	SOF₄	Sulfur tetrafluoride oxide	sof4
887	SF₅	Sulfur pentafluoride	sf5
888	SF₅⁺	pentafluoro sulfur cation	sf5+
889	SbCl₅	Antimony pentachloride	sbcl5
890	IF₅	pentafluoroiodine	if5
891	CF₃CHO	trifluoroacetaldehyde	cf3cho
892	CCl₃CHO	trichloroacetaldehyde	ccl3cho
893	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
894	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
895	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
896	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
897	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
898	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
899	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
900	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
901	CF₃COOH	trifluoroacetic acid	cf3cooh
902	C₄H₃ClO	Furan, 2-chloro	fur2cl
903	C₄H₃ClO	Furan,3-chloro	fur3cl
904	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
905	C₄H₈O₂	Butanoic acid	bua
906	C₇H₇	cycloheptatrienyl radical	c7h7
907	C₇H₈	cycloheptatriene	cht
908	C₇H₈	Quadricyclane	qucy
909	C₇H₁₄	cycloheptane	c7h14
910	CH(CN)₃	tricyanomethane	mecn3
911	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
912	C₆H₇N	2-Methylpyridine	mp
913	C₆H₁₃N	2-Methylpiperidine	pip2m
914	C₆H₁₃N	cyclohexanamine	cham
915	C₆H₁₅N	triethylamine	tea
916	C₄H₂O₃	Maleic Anhydride	malan
917	C₆H₅O	phenoxy radical	phenoxy
918	C₆H₆O	2,5-Cyclohexadienone	c5664335
919	C₆H₅SH	Benzenethiol	phsh
920	HO₂CCHNH₂CH₂OH	Serine	serine
921	C₄H₈O₂S	Sulfolane	sulfolane
922	C₇H₁₀	Norbornene	norbornene
923	CH(C₂H₃)₃	trivinyl methane	tvm
924	C₆H₁₂O	hexanal	c6h12o
925	C₆H₁₂O	Oxepane	oxepane
926	C₃H₇OC₃H₇	di-n-propyl ether	propr
927	F₂CCCF₂	tetrafluoroallene	pfa
928	CF₃COO^-	trifluoro acetate anion	cf3coo-
929	CF₃COF	trifluoroacetyl fluoride	cf3cof
930	CF₃COCl	trifluoroacetyl chloride	cf3cocl
931	PF₆	Hexafluorophosphate neutral	pf6
932	PF₆^-	Hexafluorophosphate ion	pf6-
933	SeF₆	Selenium hexafluoride	sef6
934	SF₅Cl	sulfur chloropentafluoride	sf5cl
935	CF₃CHF₂	pentafluoroethane	cf3chf2
936	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
937	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
938	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
939	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
940	C₈H₆	Calicene	calicene
941	C₈H₆	benzocyclobutadiene	bcbd
942	C₈H₆	Pentalene	pentalene
943	CH₃C₆H₄CH₃	meta-xylene	mxylene
944	CH₃C₆H₄CH₃	paraxylene	pxylene
945	C₈H₁₆	cyclooctane	cyclooct
946	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
947	C₄O₄^--	squarate dianion	c4o4--
948	S₄N₄	Tetrasulfur tetranitride	s4n4
949	C₄H₄N₂O₂	Uracil	uracil
950	C₅H₉NO₂	Proline	proline
951	C₆H₁₂O₂	Methyl pivalate	c598981
952	C₆H₁₂O₂	Hexanoic acid	hexa
953	C₄F₄	tetrafluorcyclobutadiene	c4f4
954	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
955	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
956	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
957	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
958	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
959	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
960	C₂Cl₆	hexachloroethane	c2cl6
961	IF₇	Iodine heptafluoride	if7
962	C₆H₄F₂	metadifluorobenzene	mdfb
963	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
964	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
965	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
966	C₆H₅NO	nitrosobenzene	bzno
967	C₉H₈	Indene	indene
968	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
969	C₉H₁₂	n-propyl benzene	prbz
970	C₉H₂₀	Nonane	nonane
971	C(CN)₄	tetracyanomethane	c5n4
972	C₅H₄N₄	purine	purine
973	C₈H₇N	Indole	indole
974	C₃H₃N₃O₃	cyanuric acid	cyanuric
975	CH₃COC₆H₅	acetophenone	acph
976	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
977	C₃F₆	hexafluoropropene	c3f6
978	C₆H₃F₃	Benzene trifluoride 123	bzf3a
979	C₈H₁₈O	1-Octanol	octanol
980	C₁₀H₈	Azulene	azu
981	C₁₀H₁₀	bullvalene	bullv
982	C₆N₄	Tetracyanoethylene	tcne
983	C₆N₄^-	tetracyanoethylene anion	tcne-
984	C₁₀H₂₂	Decane	decane
985	C₄F₆	perfluorobutadiene	c4f6
986	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
987	C₃F₈	perfluoropropane	c3f8
988	Fe(CO)₅	Iron pentacarbonyl	ipc
989	Fe(C₅H₅)₂	ferrocene	fecp2
990	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
991	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
992	C₁₂H₈	Acenaphthylene	acenaph
993	C₁₂H₈	biphenylene	biph
994	C₁₂H₁₀	Heptalene	heptalene
995	C₆H₁₂O₆	Inositol	inositol
996	C₆F₆	hexafluorobenzene	c6f6
997	S₂F₁₀	disulphur decafluoride	s2f10
998	C₁₃H₁₀	Fluorene	fluorene
999	C₁₄H₁₀	Phenanthrene	phenanthrene
1000	C₁₄H₁₄	Bibenzyl	bibenzyl
1001	C₁₂H₁₀N₂	azobenzene	azobenzene
1002	C₆H₅COC₆H₅	benzophenone	benzophenone
1003	C₁₆H₁₀	Pyrene	pyrene
1004	C₁₈H₁₂	Tetracene	tetracene
1005	C₁₉H₁₆	Triphenylmethane	tpm
1006	C₂₄H₁₂	Coronene	coronene
1007	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