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

List of which calculations are completed at MP2 /CEP-121G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom 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	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
41	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
42	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
43	BeH₂⁺	Beryllium dihydride cation
44	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
45	B	Boron atom	²P	K_h
46	B	Boron atom	⁴P	K_h
47	B^-	Boron atom anion	³P	K_h
48	B⁺	Boron atom cation	¹S	K_h
49	Al	Aluminum atom	²P	K_h
50	Al^-	Aluminum atom anion	³P	K_h
51	Al⁺	Aluminum atom cation	¹S	K_h
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH	Boron monohydride	³Π	C_∞v
54	BH^-	boron monohydride anion	²Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	BH⁺	boron monohydride cation	²Σ	C_∞v
57	AlH	aluminum monohydride	¹Σ	C_∞v
58	AlH^-	aluminum monohydride anion	²Π	C_∞v
59	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
60	BH₂	boron dihydride	²A₁	C_2v
61	BH₂^-	boron dihydride anion	³B₁	C_2v
62	BH₂^-	boron dihydride anion	¹A₁	C_2v
63	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
64	AlH₂	aluminum dihydride	²A₁	C_2v
65	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
66	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
67	BH₃	boron trihydride	¹A₁^'	D_3h
68	BH₃^-	boron trihydride anion	²A₂^"	D_3h
69	BH₃⁺	boron trihydride cation	²E^'	D_3h
70	BH₃⁺	boron trihydride cation	²B₂	C_2v
71	BH₃⁺	boron trihydride cation		C_2v
72	AlH₃	aluminum trihydride	¹A₁^'	D_3h
73	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
74	AlH₃^-	aluminum trihydride anion		C_3v
75	AlH₃⁺	aluminum trihydride cation	²E	D_3h
76	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
77	BH₄	borohydride	²B₂	C_2v
78	BH₄^-	borohydride anion	¹A₁	T_d
79	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
80	C	Carbon atom	³P₀	K_h
81	C	Carbon atom	³P₁	K_h
82	C^-	Carbon atom anion	⁴S	K_h
83	C^-	Carbon atom anion	²D	K_h
84	C⁺	Carbon atom cation	²P	K_h
85	Si	Silicon atom	³P	K_h
86	Si	Silicon atom	¹S	K_h
87	Si^-	Silicon atom anion	⁴S	K_h
88	Si⁺	Silicon atom cation	²P	K_h
89	CH	Methylidyne	²Π_1/2	C_∞v
90	CH	Methylidyne	⁴Σ^-	C_∞v
91	CH^-	methylidyne anion	³Σ	C_∞v
92	CH⁺	Methylidyne cation	¹Σ	C_∞v
93	SiH	Silylidyne	²Π	C_∞v
94	SiH^-	silicon monohydride anion	³Σ	C_∞v
95	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
96	CH₂	Methylene	³B₁	C_2v
97	CH₂	Methylene	³Σ_G	D_∞h
98	CH₂	Methylene	¹A₁	C_2v
99	CH₂^-	methylene anion	²B₁	C_2v
100	CH₂⁺	methylene cation	²A₁	C_2v
101	CH₂⁺	methylene cation	²Π	D_∞h
102	SiH₂	silicon dihydride	¹A₁	C_2v
103	SiH₂	silicon dihydride	³B₁	C_2v
104	SiH₂^-	silicon dihydride anion	²B₁	C_2v
105	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
106	CH₃	Methyl radical	²A₁	D_3h
107	CH₃^-	methyl anion	¹A₁	C_3v
108	CH₃⁺	methyl cation	¹A₁^'	D_3h
109	SiH₃	Silyl radical	²A₁	C_3v
110	SiH₃^-	Silyl anion	¹A₁	C_3v
111	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
112	CD₄	methane-d4	¹A₁	T_d
113	CH₂D₂	methane-d2	¹A₁	C_2v
114	CH₃D	methane-d	¹A₁	C_3v
115	CH₄	Methane	¹A₁	T_d
116	CH₄^-	Methane anion	²A₁	T_d
117	CH₄^-	Methane anion	²A₁	C_3v
118	CH₄⁺	Methane cation	²B₁	C_2v
119	CH₄⁺	Methane cation	²T₂	T_d
120	CH₄⁺	Methane cation	²B₂	D_2d
121	CHD₃	methane-d3	¹A₁	C_3v
122	SiH₂D₂	silane-d2
123	SiH₄	Silane	¹A₁	T_d
124	SiH₅⁺	Silane, protonated
125	N	Nitrogen atom	⁴S	K_h
126	N^-	Nitrogen atom anion	³S	K_h
127	N⁺	Nitrogen atom cation	³P	K_h
128	P	Phosphorus atom	⁴S	K_h
129	P^-	Phosphorus atom anion	³P	K_h
130	P⁺	Phosphorus atom cation	³P	K_h
131	NH	Imidogen	³Σ^-	C_∞v
132	NH	Imidogen	¹Σ⁺	C_∞v
133	NH^-	Imidogen anion	²Π	C_∞v
134	NH⁺	imidogen cation	²Π	C_∞v
135	PH	phosphorus monohydride	³Σ^-	C_∞v
136	PH	phosphorus monohydride	¹Δ	C_∞v
137	PH^-	phosphorus monohydride anion	²Π	C_∞v
138	PH⁺	phosphorus monohydride cation	²Π	C_∞v
139	ND₂	Amidogen-d2	²B₁	C_2v
140	NH₂	Amino radical	²B₁	C_2v
141	NH₂^-	amino anion	¹A₁	C_2v
142	NH₂⁺	Amino cation	³B₁	C_2v
143	NH₂⁺	Amino cation	¹A₁	C_2v
144	PH₂	Phosphino radical	²B₁	C_2v
145	PH₂^-	Phosphino anion	¹A₁	C_2v
146	PH₂⁺	Phosphino cation	¹A₁	C_2v
147	ND₃	Ammonia-d3	¹A₁	C_3v
148	NH₃	Ammonia	¹A₁	C_3v
149	NH₃^-	Ammonia anion	²A₁	C_3v
150	NH₃⁺	ammonia cation	²A₂^"	D_3h
151	PH₃	Phosphine	¹A₁	C_3v
152	PH₃⁺	Phosphine cation	²A₁	C_3v
153	NH₄	Ammonium radical
154	NH₄⁺	ammonium cation	¹A₁	T_d
155	PH₄	Phosphoranyl radical
156	PH₄⁺	phosphonium cation
157	O	Oxygen atom	³S	K_h
158	O^-	Oxygen atom anion	²P	K_h
159	O⁺	Oxygen atom cation	⁴S	K_h
160	S	Sulfur atom	³P	K_h
161	S	Sulfur atom
162	S^-	Sulfur atom anion	²P	K_h
163	S⁺	Sulfur atom cation	⁴S	K_h
164	DO	Hydroxyl-d	²Π	C_∞v
165	OH	Hydroxyl radical	²Π	C_∞v
166	OH^-	hydroxide anion	¹Σ	C_∞v
167	OH⁺	hydoxyl cation	³Σ	C_∞v
168	OH⁺	hydoxyl cation	¹Σ	C_∞v
169	DS	Mercapto-d	²Π	C_∞v
170	HS	Mercapto radical	²Π	C_∞v
171	HS^-	mercapto anion	¹Σ	C_∞v
172	HS⁺	sulfur monohydride cation	³Σ	C_∞v
173	D₂O	Deuterium oxide	¹A₁	C_2v
174	H₂O	Water	¹A₁	C_2v
175	H₂O^-	water anion	²A₁	C_2v
176	H₂O^-	water anion	²A^'	C_s
177	H₂O⁺	water cation	²B₁	C_2v
178	HDO	Water-d1	¹A₁	C_2v
179	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
180	H₂S	Hydrogen sulfide	¹A₁	C_2v
181	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
182	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
183	H₃O⁺	hydronium cation	¹A₁	C_3v
184	H₃S⁺	Sulfonium cation	¹A₁	C_3v
185	F	Fluorine atom	²P	K_h
186	F^-	Fluorine atom anion	¹S	K_h
187	F⁺	Fluorine atom cation	³S	K_h
188	F⁺	Fluorine atom cation	¹D	K_h
189	Cl	Chlorine atom	²P	K_h
190	Cl^-	Chlorine atom anion	¹S	K_h
191	Cl⁺	Chlorine atom cation	³P	K_h
192	Cl⁺	Chlorine atom cation	¹D	K_h
193	DF	Hydrofluoric acid-d	¹Σ	C_∞v
194	HF	Hydrogen fluoride	¹Σ	C_∞v
195	HF^-	hydrogen fluoride anion	²Σ	C_∞v
196	HF⁺	hydrogen fluoride cation	²Π	C_∞v
197	DCl	Hydrochloric acid-d	¹Σ	C_∞v
198	HCl	Hydrogen chloride	¹Σ	C_∞v
199	HCl^-	hydrogen chloride anion	²Σ	C_∞v
200	HCl⁺	hydrogen chloride cation	²Π	C_∞v
201	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
202	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
203	HeLi⁺	Helium Lithium cation
204	Li₂	Lithium diatomic	¹Σ_g	D_∞v
205	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
206	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
207	NaLi	lithium sodium	¹Σ	C_∞v
208	NaLi^-	lithium sodium anion	²Σ	C_∞v
209	NaLi⁺	lithium sodium cation	²Σ	C_∞v
210	Na₂	Sodium diatomic	¹Σ_g	D_∞h
211	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
212	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
213	LiBe	Lithium Beryllium	²Σ	C_∞v
214	LiMg	Lithium magnesium	²Σ	C_∞v
215	NaBe	Sodium Beryllium	²Σ	C_∞v
216	NaMg	Sodium Magnesium	²Σ	C_∞v
217	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
218	Be₂	Beryllium diatomic	³Π_g	D_∞h
219	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
220	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
221	BeMg	Beryllium Magnesium	¹Σ	C_∞v
222	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
223	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
224	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
225	LiB	Lithium boride	³Π	C_∞v
226	LiAl	Lithium Aluminum
227	NaAl	Sodium aluminum	¹Σ	C_∞v
228	BeB	Beryllium monoboride	²Π	C_∞v
229	B₂	Boron diatomic	³Σ_g	D_∞h
230	B₂	Boron diatomic	¹Σ_g	D_∞h
231	B₂	Boron diatomic	⁵Σ_u	D_∞h
232	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
233	B₂⁺	Boron diatomic cation	²Π	D_∞h
234	BAl	Boron Aluminum	³Σ	C_∞v
235	Al₂	Aluminum diatomic	³Σ_g	D_∞h
236	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
237	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
238	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
239	HBBH	Diborane(2)	³Σ_G	D_∞h
240	LiBH₄	Lithium borohydride	¹A₁	C_3v
241	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
242	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
243	B₂H₆	Diborane	¹A_g	D_2h
244	B₂H₆⁺	Diborane cation
245	LiC	Lithium Carbide	⁴Σ	C_∞v
246	BeC	Beryllium Carbide	³Σ^-	C_∞v
247	BeC	Beryllium Carbide
248	BC	boron monocarbide	⁴Σ^-	C_∞v
249	BC	boron monocarbide	²Π	C_∞v
250	BC^-	boron monocarbide anion	³Π_u	C_∞v
251	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
252	BC⁺	boron monocarbide cation	³Σ	C_∞v
253	BC⁺	boron monocarbide cation	¹Σ	C_∞v
254	AlC	Aluminum carbide	⁴Σ	C_∞v
255	BSi	Boron silicide	⁴Σ	C_∞v
256	BSi	Boron silicide	²Σ	C_∞v
257	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
258	C₂	Carbon diatomic	³Π_u	D_∞h
259	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
260	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
261	C₂⁺	carbon diatomic cation	²Π	D_∞h
262	SiC	silicon monocarbide	³Σ	C_∞v
263	SiC	silicon monocarbide	¹Σ	C_∞v
264	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
265	SiC⁺	silicon monocarbide cation	²Π	C_∞v
266	Si₂	Silicon diatomic	³Σ_g	D_∞h
267	Si₂	Silicon diatomic	¹Σ_g	D_∞h
268	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
269	Si₂⁺	silcon diatomic cation	²Π	D_∞h
270	C₂H	Ethynyl radical	²Σ	C_∞v
271	C₂H^-	Ethynyl anion	¹Σ	C_∞v
272	C₂H⁺	Ethynyl cation	³Π	C_∞v
273	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
274	C₂H₂	Acetylene	¹Σ_g	D_∞h
275	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
276	C₂H₂⁺	acetylene cation
277	CCH₂	vinylidene	¹A₁	C_2v
278	CCH₂	vinylidene	³B₂	C_2v
279	H₂CC^-	vinylidene anion
280	HCCH^-	acetylene anion
281	HCCH^-	acetylene anion
282	Si₂H₂	disilyne
283	Si₂H₂	disilyne
284	Si₂H₂	disilyne
285	Si₂H₂	disilyne
286	CH₃Li	methyl lithium	¹A₁	C_3v
287	CH₂BH	methyleneborane	¹A₁	C_2v
288	C₂H₃	vinyl	²A^'	C_s
289	C₂H₃^-	vinyl anion	¹A^'	C_s
290	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
291	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
292	C₂H₄	Ethylene	¹A_g	D_2h
293	C₂H₄^-	Ethylene anion	²B_2g	D_2h
294	C₂H₄^-	Ethylene anion	²A_g	C_2h
295	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
296	C₂H₄⁺	Ethylene cation	²B₃	D₂
297	CH₃CH	methylmethylene	³A^"	C_s
298	CH₂SiH₂	silaethylene	¹A₁	C_2v
299	Si₂H₄	Disilene
300	Si₂H₄	Disilene
301	Si₂H₄	Disilene
302	CH₃BH₂	methylborane	¹A^'	C_s
303	C₂H₅	Ethyl radical	²A^'	C_s
304	C₂H₅^-	Ethyl anion	¹A^'	C_s
305	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
306	C₂H₆	Ethane	¹A_1g	D_3d
307	C₂H₆	Ethane	¹A₁^'	D_3h
308	C₂H₆⁺	ethane cation	²B_g	C_2h
309	C₂H₆⁺	ethane cation	²A_g	C_i
310	CH₃SiH₃	methyl silane	¹A₁	C₃
311	Si₂H₆	disilane	¹E_u	D_3d
312	C₂H₇⁺	Ethane, protonated	¹A	C₂
313	LiN	Lithium Nitride	³Σ	C_∞v
314	LiN	Lithium Nitride	¹Σ	C_∞v
315	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
316	LiP	Lithium monophosphide
317	LiP	Lithium monophosphide
318	BeN	Beryllium mononitride	⁴Σ	C_∞v
319	BeN	Beryllium mononitride	²Π	C_∞v
320	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
321	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
322	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
323	MgN	Magnesium Nitride
324	MgN	Magnesium Nitride
325	BN^-	boron nitride anion	²Σ	C_∞v
326	AlN^-	aluminum mononitride anion	²Σ	C_∞v
327	AlN⁺	aluminum mononitride cation	²Π	C_∞v
328	BP	Boron monophosphide	³Π	C_∞v
329	BP	Boron monophosphide	¹Σ	C_∞v
330	AlP	Aluminum monophosphide	³Σ	C_∞v
331	AlP	Aluminum monophosphide	³Π	C_∞v
332	AlP	Aluminum monophosphide	¹Σ	C_∞v
333	BN	boron nitride	³Π	C_∞v
334	BN	boron nitride	¹Σ	C_∞v
335	BN⁺	boron nitride cation	²Π	C_∞v
336	AlN	Aluminum nitride	³Π_i	C_∞v
337	AlN	Aluminum nitride	¹Σ	C_∞v
338	CN	Cyano radical	²Σ	C_∞v
339	CN^-	cyanide anion	¹Σ	C_∞v
340	CN⁺	Cyano cation	¹Σ	C_∞v
341	CP	Carbon monophosphide	²Σ	C_∞v
342	CP^-	carbon monophosphide anion	¹Σ	C_∞v
343	CP⁺	carbon monophosphide cation	³Σ	C_∞v
344	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
345	SiN^-	silicon mononitride anion	¹Σ	C_∞v
346	SiN⁺	silicon mononitride cation	³Π	C_∞v
347	SiP	Silicon monophosphide	²Π	C_∞v
348	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
349	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
350	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
351	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
352	N₂	Nitrogen diatomic
353	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
354	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
355	PN	Phosphorus mononitride	¹Σ	C_∞v
356	PN^-	phosphorus nitride anion	²Π	C_∞v
357	PN⁺	phosphorus nitride cation	²Π	C_∞v
358	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
359	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
360	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
361	HNB	hydrogen nitrogen boron	²Σ	C_∞v
362	HNC	hydrogen isocyanide	¹Σ	C_∞v
363	HCN	Hydrogen cyanide	¹Σ	C_∞v
364	HCN^-	Hydrogen cyanide anion	²A^'	C_s
365	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
366	HNC⁺	hydrogen isocyanide cation
367	HCP	Phosphaethyne	¹Σ	C_∞v
368	HCP⁺	Phosphaethyne cation
369	NNH	Dinitrogen monohydride	²A^'	C_s
370	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
371	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
372	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
373	LiNH₂	lithium amide
374	HBNH	Boranimine	¹Σ	C_∞v
375	CNH₂	Aminomethylidyne radical	²B₂	C_2v
376	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
377	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
378	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
379	HCNH	methyleneazane	²A^'	CS cis
380	HCNH	methyleneazane	²A^'	CS trans
381	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
382	H₂NN	Isodiazene
383	N₂H₂	(E)-diazene	¹A_g	C_2h
384	N₂H₂	(Z)-Diazene	¹A₁	C_2v
385	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
386	CH₂NH	Methanimine	¹A^'	C_s
387	CH₂NH⁺	Methanimine cation
388	CHNH₂	aminomethylene
389	CHNH₂⁺	Aminocarbene cation
390	CH₂PH	Phosphaethene	¹A^'	C_s
391	BH₂NH₂	Boranamine
392	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
393	N₂H₄	Hydrazine	¹A	C₂
394	N₂H₄⁺	hydrazine cation	²A_G	C_2h
395	P₂H₄	Diphosphine	¹A	C₂
396	CH₃NH₂	methyl amine	¹A^'	C_s
397	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
398	CH₃PH₂	Methyl phosphine	¹A^'	C_s
399	SiH₃NH₂	Silane, amino
400	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
401	BH₃PH₃	borane phosphine
402	BH₃NH₃	borane ammonia	¹A₁	C_3v
403	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
404	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
405	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
406	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
407	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
408	N₂H₇⁺	ammonia ammonium dimer
409	LiO	lithium oxide	²Σ	C_∞v
410	LiO^-	lithium oxide anion	¹Σ	C_∞v
411	LiO^-	lithium oxide anion	³Σ	C_∞v
412	LiO⁺	lithium oxide cation	³Σ	C_∞v
413	LiO⁺	lithium oxide cation	¹Σ	C_∞v
414	LiS	Lithium monosulfide	²Π	C_∞v
415	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
416	NaO	sodium monoxide	²Σ	C_∞v
417	NaO^-	sodium oxide anion	¹Σ	C_∞v
418	NaO⁺	sodium oxide cation	³Σ	C_∞v
419	NaS	Sodium sulfide	²Π	C_∞v
420	BeO	beryllium oxide	¹Σ	C_∞v
421	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
422	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
423	BeS	beryllium sulfide	¹Σ	C_∞v
424	MgO	magnesium oxide	¹Σ⁺	C_∞v
425	MgO^-	magnesium oxide anion	²Σ	C_∞v
426	MgO⁺	magnesium oxide cation	²Π	C_∞v
427	MgS	magnesium sulfide	¹Σ	C_∞v
428	MgS^-	magnesium sulfide anion	²Σ	C_∞v
429	MgS⁺	magnesium sulfide cation	²Π	C_∞v
430	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
431	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
432	BO	boron monoxide	²Σ	C_∞v
433	BO^-	boron monoxide anion	¹Σ	C_∞v
434	AlO	Aluminum monoxide	²Σ	C_∞v
435	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
436	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
437	BS	boron sulfide	²Σ	C_∞v
438	BS^-	boron monosulfide anion	¹Σ	C_∞v
439	BS⁺	boron monosulfide cation	¹Σ	C_∞v
440	AlS	Aluminum sulfide	²Σ	C_∞v
441	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
442	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
443	BO⁺	boron monoxide cation	¹Σ	C_∞v
444	CO	Carbon monoxide	¹Σ	C_∞v
445	CO	Carbon monoxide	³Π	C_∞v
446	CO^-	carbon monoxide anion	²Π	C_∞v
447	CO⁺	carbon monoxide cation	²Σ	C_∞v
448	CS	carbon monosulfide	¹Σ	C_∞v
449	CS^-	carbon monosulfide anion	²Π	C_∞v
450	CS⁺	carbon monosulfide cation	²Σ	C_∞v
451	SiO	Silicon monoxide	¹Σ	C_∞v
452	SiO^-	silicon monoxide anion	²Π	C_∞v
453	SiO⁺	silicon monoxide cation	²Σ	C_∞v
454	SiS	silicon monosulfide	¹Σ	C_∞v
455	SiS^-	silicon monosulfide anion	²Π	C_∞v
456	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
457	NO	Nitric oxide	²Π	C_∞v
458	NO^-	nitric oxide anion	³Σ	C_∞v
459	NO^-	nitric oxide anion	¹Δ	C_∞v
460	NO⁺	nitric oxide cation	¹Σ	C_∞v
461	NS	Mononitrogen monosulfide	²Π	C_∞v
462	NS^-	nitrogen sulfide anion	³Σ	C_∞v
463	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
464	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
465	PO	Phosphorus monoxide	²Π	C_∞v
466	PO^-	phosphorus monoxide anion	³Σ	C_∞v
467	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
468	PS	phosphorus sulfide	²Σ	C_∞v
469	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
470	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
471	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
472	O₂	Oxygen diatomic	³Σ_g	D_∞h
473	O₂	Oxygen diatomic	¹Δ_g	D_∞h
474	O₂^-	oxygen diatomic anion	²Π	D_∞h
475	O₂^--	dioxygen dianion
476	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
477	SO	Sulfur monoxide	³Σ	C_∞v
478	SO	Sulfur monoxide	¹Σ	C_∞v
479	SO^-	sulfur monoxide anion	²Π	C_∞v
480	SO⁺	sulfur monoxide cation	²Π	C_∞v
481	S₂	Sulfur diatomic	³Σ_g	D_∞h
482	S₂	Sulfur diatomic	¹Σ	D_∞h
483	S₂^-	sulfur diatomic anion	²Π	D_∞h
484	S₂⁺	sulfur diatomic cation	²Π	D_∞h
485	LiOH	lithium hydroxide	¹Σ	C_∞v
486	NaOH	sodium hydroxide	¹Σ	C_∞v
487	BeOH	beryllium monohydroxide	²A^'	C_s
488	BeOH	beryllium monohydroxide	²Σ	C_∞v
489	MgOH	magnesium hydroxide	²A^'	C_s
490	HBO	Boron hydride oxide	¹Σ	C_∞v
491	HBS	hydrogen boron sulfide	¹Σ	C_∞v
492	COH	Hydroxymethylidyne
493	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
494	HCO	Formyl radical	²A^'	C_s
495	HCO^-	formyl anion	¹A^'	C_s
496	HCO⁺	Formyl cation	¹Σ	C_∞v
497	HCS	Thioformyl radical	²A^'	C_s
498	HCS^-	Thioformyl anion	¹A^'	C_s
499	HCS⁺	Thioformyl cation	¹Σ	C_∞v
500	HNO	Nitrosyl hydride	¹A^'	C_s
501	HNO^-	Nitrosyl hydride anion	²A^"	C_s
502	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
503	NOH	Hydroxyimidogen	³A^"	C_s
504	NOH⁺	O-protonated nitric oxide	²A^'	C_s
505	HNS	Sulfur imide	¹A^'	C_s
506	HNS^-	Sulfur imide anion	²A	C_s
507	HO₂	Hydroperoxy radical	²A^"	C_s
508	HO₂^-	Hydroperoxy anion	¹A^'	C_s
509	HO₂⁺	Hydroperoxy cation	³A^"	C_s
510	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
511	HSO⁺	Sulfur Monoxide, S-protonated
512	SOH	Sulfur Hydroxide
513	SOH⁺	Sulfur Monoxide, protonated
514	HS₂	Thiosulfeno radical	²A^"	C_s
515	H₂CO	Formaldehyde	¹A₁	C_2v
516	H₂CO^-	formaldehyde anion	²A^'	C_s
517	H₂CO^-	formaldehyde anion
518	H₂CO⁺	formaldehyde cation	²B₂	C_2v
519	HOCH	hydroxycarbene	¹A^'	CS trans
520	HOCH	hydroxycarbene	¹A^'	CS cis
521	H₂CS	Thioformaldehyde	¹A₁	C_2v
522	H₂CS^-	thioformaldehyde anion
523	H₂CS^-	thioformaldehyde anion
524	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
525	H₂NO	nitroxide	²B₁	C_2v
526	H₂NO	nitroxide	²A^'	C_s
527	H₂O₂	Hydrogen peroxide	¹A	C₂
528	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
529	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
530	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
531	H₂OO	water oxide
532	HOSH	hydrogen thioperoxide
533	H₂S₂	Disulfane	¹A	C₂
534	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
535	CH₂OH	Hydroxymethyl radical	²A	C₁
536	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
537	CH₃O	Methoxy radical	²A^'	C₁
538	CH₃O^-	methoxy anion	¹A₁	C_3v
539	CH₃O⁺	Methoxy cation	³A₁	C_3v
540	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
541	NH₂OH	hydroxylamine	¹A^'	C_s
542	NH₂OH⁺	Hydroxylamine cation
543	NH₃O	Ammonia Oxide	¹A₁	C_3v
544	H₂POH	Phosphinous acid	¹A₁^'	CS trans
545	H₂POH	Phosphinous acid	¹A₁^'	CS cis
546	H₃PO	Phosphine oxide	¹A₁	C_3v
547	NH₂SH	Thiohydroxylamine
548	NH₂SH	Thiohydroxylamine
549	NH₃S	sulfidoazane
550	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
551	CH₃OH	Methyl alcohol	¹A^'	C_s
552	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
553	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
554	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
555	CH₃OH⁺	Methyl alcohol cation	²A	C₁
556	CH₃SH	Methanethiol	¹A^'	C_s
557	CH₃SH⁺	Methanethiol cation	²A^"	C_s
558	SiH₃OH	silanol
559	NH₂OH₂⁺	protonated hydroxylamine
560	NH₃OH⁺	N-protonated hydroxylamine
561	H₂OH₂O	water dimer	¹A^'	C_s
562	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
563	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
564	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
565	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
566	LiF	lithium fluoride	¹Σ	C_∞v
567	LiCl	lithium chloride	¹Σ	C_∞v
568	LiCl^-	lithium chloride anion	²Σ	C_∞v
569	LiCl⁺	lithium chloride cation	²Π	C_∞v
570	NaF	sodium fluoride	¹Σ	C_∞v
571	NaF^-	sodium fluoride anion	²Σ	C_∞v
572	NaF⁺	sodium fluoride cation	²Σ	C_∞v
573	NaCl	Sodium Chloride	¹Σ	C_∞v
574	NaCl^-	sodium chloride anion	²Σ	C_∞v
575	NaCl⁺	sodium chloride cation	²Π	C_∞v
576	LiF^-	lithium fluoride anion	²Σ	C_∞v
577	LiF⁺	lithium fluoride cation	²Π	C_∞v
578	BeF	Beryllium monofluoride	²Σ	C_∞v
579	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
580	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
581	BeCl	beryllium monochloride	²Σ	C_∞v
582	MgF	Magnesium monofluoride	²Σ	C_∞v
583	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
584	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
585	MgCl	magnesium monochloride	²Σ	C_∞v
586	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
587	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
588	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
589	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
590	BF	Boron monofluoride	¹Σ	C_∞v
591	BF^-	Boron monofluoride anion	²Π	C_∞v
592	BF⁺	Boron monofluoride cation	²Σ	C_∞v
593	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
594	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
595	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
596	BCl	boron monochloride	¹Σ	C_∞v
597	BCl^-	boron monochloride anion	²Π	C_∞v
598	BCl⁺	boron monochloride cation	²Σ	C_∞v
599	AlCl	Aluminum monochloride	¹Σ	C_∞v
600	AlCl^-	aluminum monochloride anion	²Π	C_∞v
601	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
602	CF	Fluoromethylidyne	²Π	C_∞v
603	CF^-	carbon monofluoride anion	³Σ	C_∞v
604	CF^-	carbon monofluoride anion	¹Σ	C_∞v
605	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
606	CCl	carbon monochloride	²Π	C_∞v
607	CCl^-	carbon monochloride anion	³Σ	C_∞v
608	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
609	SiF	silicon monofluoride	²Π	C_∞v
610	SiF^-	silicon monofluoride anion	³Σ	C_∞v
611	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
612	SiCl	Clorosilylidyne	²Π	C_∞v
613	SiCl^-	silicon monochloride anion	³Σ	C_∞v
614	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
615	NF	nitrogen fluoride	³Σ	C_∞v
616	NF	nitrogen fluoride	¹Σ	C_∞v
617	NF^-	nitrogen monofluorine anion	²Π	C_∞v
618	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
619	NCl	nitrogen monochloride	³Σ	C_∞v
620	NCl	nitrogen monochloride	¹Σ	C_∞v
621	NCl^-	nitrogen monochloride anion	²Π	C_∞v
622	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
623	PF	phosphorus monofluoride	³Σ	C_∞v
624	PF	phosphorus monofluoride	¹Δ	C_∞v
625	PF^-	phosphorus monofluoride anion	²Π	C_∞v
626	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
627	PCl	phosphorus chloride	³Σ	C_∞v
628	PCl	phosphorus chloride	¹Σ	C_∞v
629	PCl^-	phosphorus monochloride anion	²Π	C_∞v
630	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
631	FO	Oxygen monofluoride	²Π	C_∞v
632	FO^-	flourine oxide anion	¹Σ	C_∞v
633	FO⁺	fluorine monoxide cation	³Σ	C_∞v
634	ClO	Monochlorine monoxide	²Π	C_∞v
635	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
636	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
637	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
638	SF	Monosulfur monofluoride	²Π	C_∞v
639	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
640	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
641	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
642	SCl	sulfur monochloride	²Π	C_∞v
643	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
644	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
645	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
646	F₂	Fluorine diatomic	¹Σ_g	D_∞h
647	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
648	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
649	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
650	ClF⁺	clorine monofluoride cation	²Π	C_∞v
651	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
652	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
653	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
654	HCF	Fluoromethylene	¹A^'	C_s
655	HCF	Fluoromethylene	³A^"	C_s
656	HCCl	Chloromethylene	¹A^'	C_s
657	HCCl	Chloromethylene	³A^"	C_s
658	HSiF	fluorosilylene
659	HSiCl	Chlorosilylene
660	HOF	Hypofluorous acid	¹A^'	C_s
661	DOCl	Hypochlorous acid-d	¹A^'	C_s
662	HOCl	hypochlorous acid	¹A^'	C_s
663	HOCl⁺	hypochlorous acid cation
664	F₂H⁺	Fluorine, protonated	¹A^'	C_s
665	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
666	ClFH⁺	Chlorine fluoride, F-protonated
667	FClH⁺	Chlorine fluoride, Cl-protonated
668	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
669	CH₂F	fluoromethyl radical	²A	C_s
670	CH₂F⁺	fluoromethyl cation
671	CH₂Cl⁺	chloromethyl cation
672	CH₂Cl	chloromethyl radical	²A^'	C_s
673	CH₂Cl	chloromethyl radical	²B₁	C_2v
674	NH₂F	monofluoroamine	¹A^'	C_s
675	NH₂Cl	chloramine	¹A^'	C_s
676	CH₃F⁺	methyl fluoride cation
677	CD₃F	methylfluoride-d3	¹A₁	C_3v
678	CH₃F	Methyl fluoride	¹A₁	C_3v
679	CD₃Cl	methyl chloride d3	¹A₁	C_3v
680	CH₃Cl	Methyl chloride	¹A₁	C_3v
681	CH₃Cl⁺	Methyl chloride cation
682	SiH₃F	monofluorosilane	¹A₁	C_3v
683	SiH₃Cl	chlorosilane	¹A₁	C₁
684	GeH₃Cl	monochlorogermane
685	NH₃Cl⁺	protonated monochloroammonia
686	CH₃ClH⁺	methyl chloride, protonated
687	NH₄Cl	Ammonium chloride
688	Li₃	Lithium trimer	²B₂	C_2v
689	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
690	C₃	carbon trimer	¹Σ_g	D_∞h
691	C₃	carbon trimer	¹A₁	C_2v
692	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
693	SiC₂	Silicon dicarbide
694	C₃H₃	cyclopropenyl radical	²A^'	C_s
695	C₃H₃	Propargyl radical	²B₁	C_s
696	C₃H₃^-	Propargyl anion	¹A^'	C_s
697	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
698	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
699	C₃H₄	cyclopropene	¹A₁	C_2v
700	CH₂CCH₂	allene	¹A₁	D_2d
701	CH₃CCH	propyne	¹A^'	C_3v
702	C₃H₅	Allyl radical	²A₂	C_2v
703	C₃H₅⁺	Allyl cation	¹A₁	C_2v
704	CH₃CHCH	1-propenyl radical	²A^'	C_s
705	C₃H₆	Cyclopropane	¹A₁^'	D_3h
706	CH₂CHCH₃	Propene	¹A^'	C_s
707	C₃H₇	n-Propyl radical	²A^"	C₁
708	C₃H₇⁺	cyclopropane, protonated
709	CH₃CHCH₃	Isopropyl radical	²A	C₂
710	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
711	C₃H₈	Propane	¹A₁	C_2v
712	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
713	Si₃H₈	trisilane
714	LiCN	lithium cyanide	¹Σ	C*V LiCN
715	LiCN	lithium cyanide	¹A^'	C_s
716	LiCN	lithium cyanide	¹Σ	C*V LiNC
717	NaCN	Sodium Cyanide	¹Σ	C_∞v
718	NaCN	Sodium Cyanide	¹A	C_s
719	NaCN	Sodium Cyanide	¹Σ	C_∞v
720	AlCN	Aluminum monocyanide
721	AlNC	Aluminum isocyanide
722	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
723	CNN	Diazocarbene
724	NCN	Cyanoimidogen	³Σ_g	D_∞h
725	NCN	Cyanoimidogen	¹Σ_g	D_∞h
726	N₃	azide radical	²Π_g	D_∞h
727	N₃^-	azide anion	¹Σ_G	D_∞h
728	N₃⁺	azide cation	³Σ_g	D_∞h
729	N₃⁺	azide cation	³Σ	C_∞v
730	HCCN	cyanomethylene	³A^"	C_s
731	HCCN	cyanomethylene	³Σ	C_∞v
732	HCCN	cyanomethylene
733	HN₃	hydrogen azide	¹A^'	C_s
734	HN₃⁺	Hydrazoic acid cation
735	HNCNH	diiminomethane	¹A	C₂
736	CH₂N₂	diazirine	¹A₁	C_2v
737	CH₂NN	diazomethane	¹A₁	C_2v
738	NH₂CN	cyanamide	¹A^'	C_s
739	NH₂CN	cyanamide	¹A₁	C_2v
740	HNNNH⁺	1,2-Triazadienium
741	NH₂NN⁺	hydrazoic acid, protonated
742	CH₃CN	Acetonitrile	¹A₁	C_3v
743	CH₃CN^-	acetonitrile anion	²E	C_3v
744	CH₃CN^-	acetonitrile anion	²A^'	C_s
745	CH₃CN⁺	Acetonitrile cation	²E	C_3v
746	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
747	CH₃NC	methyl isocyanide	¹A₁	C_3v
748	CHNCH₂	2H-Azirine
749	CHNHCH	1H-Azirine
750	H₂CCNH	Ethenimine
751	H₂CNCH	methyleneaminomethylene
752	HCCNH₂	Ethynamine
753	HCNCH₂⁺	2H-Azirine cation
754	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
755	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
756	NH₂CNH⁺	cyanamide, cn protonated
757	NH₃CN⁺	cyanamide, amine protonated
758	CH₂CHNH	vinylazine	²A^"	CS cis
759	CH₂CHNH	vinylazine	²A^"	CS trans
760	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
761	NHCHNH₂	aminomethanimine	¹A	C₁
762	C₂H₅N	Aziridine	¹A^'	C₁
763	CH₂CHNH₂	aminoethene	¹A	C₁
764	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
765	CH₃CHNH	ethanimine	¹A^'	CS NH up
766	CH₃CHNH	ethanimine	¹A^'	CS NH down
767	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
768	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
769	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
770	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
771	CH₃CH₂NH₂	Ethylamine
772	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
773	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
774	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
775	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
776	Li₂O	dilithium oxide	¹Σ_g	D_∞h
777	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
778	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
779	Li₂S	dilithium sulfide	¹A₁	C_2v
780	Na₂O	disodium monoxide	¹Σ_g	Linear
781	Na₂O	disodium monoxide	¹A₁	C_2v
782	Na₂S	Sodium sulfide
783	Na₂S	Sodium sulfide
784	LiO₂	Lithium dioxide
785	NaO₂	Sodium superoxide
786	CCO	Dicarbon monoxide	³Σ	C_∞v
787	CCO	Dicarbon monoxide	¹Π	C_∞v
788	CNO^-	fulminate	¹Σ	C_∞v
789	NCO	isocyanato radical	²Π	C_∞v
790	NCO^-	cyanate	¹Σ	C_∞v
791	SCN	thiocyanato radical	²Π	C_∞v
792	SCN^-	thiocyanide anion	¹Σ	C_∞v
793	BO₂	Boron dioxide	²A^'	D_∞h
794	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
795	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
796	N₂O	Nitrous oxide	¹Σ	C_∞v
797	N₂O^-	Nitrous oxide anion	²A^'	C_s
798	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
799	NNS	Nitrogen sulfide	¹Σ	C_∞v
800	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
801	CO₂	Carbon dioxide	¹Σ_g	D_∞h
802	CO₂^-	Carbon dioxide anion	²A₁	C_2v
803	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
804	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
805	OCS	Carbonyl sulfide	¹Σ	C_∞v
806	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
807	SiO₂	silicon dioxide	¹Σ_g	D_∞h
808	CS₂	Carbon disulfide	¹Σ_g	D_∞h
809	CS₂^-	Carbon disulfide anion	²A₁	C_2v
810	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
811	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
812	NO₂	Nitrogen dioxide	²A₁	C_2v
813	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
814	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
815	NSO	sulfinyl amidogen
816	PO₂	Phosphorus dioxide	²A₁	C_2v
817	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
818	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
819	SNO	Nitrogen oxide sulfide
820	O₃	Ozone	¹A₁	C_s
821	O₃^-	Ozone anion	²B₁	C_2v
822	O₃⁺	Ozone cation	²A₁	C_2v
823	SO₂	Sulfur dioxide	¹A₁	C_2v
824	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
825	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
826	SSO	Disulfur monoxide	¹A^'	C_s
827	S₃	Sulfur trimer	¹A₁	C_2v
828	S₃	Sulfur trimer
829	S₃^-	Sulfur trimer anion	²B₁	C_2v
830	S₃⁺	Sulfur trimer cation	²B₂	C_2v
831	HCCO	ketenyl radical	²Π	C_∞v
832	HCCO	ketenyl radical	²A^"	C_s
833	HCNO	fulminic acid	¹Σ	C_∞v
834	HCNO	fulminic acid	¹A^'	C_s
835	HNCO	Isocyanic acid	¹A^'	C_s
836	HOCN	cyanic acid	¹A^'	C_s
837	HNCS	Isothiocyanic acid
838	HNCS	Isothiocyanic acid
839	HSCN	thiocyanic acid	¹A^'	C_s
840	HCO₂^-	formate anion	¹A₁	C_2v
841	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
842	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
843	HCOO	formate neutral radical	²A^'	C_s
844	HOCO	Hydrocarboxyl radical	¹A^'	cis
845	HOCO	Hydrocarboxyl radical	¹A^'	trans
846	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
847	HNO₂	Nitrous acid	¹A^'	C_s
848	HNO₂⁺	nitrous acid cation	²A^'	C_s
849	O₃H⁺	protonated ozone	¹A^'	C_s
850	O₃H⁺	protonated ozone
851	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
852	C₂H₂O	Oxirene	¹A₁	C_2v
853	CH₂CO	Ketene	¹A₁	C_2v
854	CH₂CO⁺	Ketene cation	²B₁	C_2v
855	HCCOH	ethynol	¹A^'	C_s
856	CH₂CS	Thioketene
857	Be(OH)₂	Beryllium hydroxide
858	Be(OH)₂	Beryllium hydroxide
859	Be(OH)₂	Beryllium hydroxide
860	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
861	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
862	NH₂NO	Nitrosamide	¹A	C₁
863	CH₂O₂	Dioxirane	¹A₁	C_2v
864	H₂COO	Dioxymethyl radical	²A^'	C_s
865	H₂COO⁺	dioxymethyl cation	²A^'	C_s
866	HCOOH	Formic acid	¹A^'	C_s
867	HCOOH	Formic acid
868	H₂O₃	Hydrogen trioxide	¹A	C₂
869	HSSSH	trisulfane	¹A	C₂
870	HSSSH	trisulfane	¹A^'	C_s
871	NaOCH₃	Sodium methoxide	¹A₁	C_3v
872	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
873	BH₃CO	Borane carbonyl	¹A₁	C_3v
874	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
875	CH₂CHO	Vinyloxy radical	²A^"	C_s
876	CH₂COH⁺	ketene, protonated
877	CH₃CO	Acetyl radical	²A^'	C_s
878	CH₃CO⁺	acetyl cation	¹A₁	C_3v
879	CH₂NOH	formaldoxime	¹A^'	C_s
880	CH₃NO	nitrosomethane	¹A^'	C_s
881	CHONH₂	formamide	¹A^'	Planar
882	CHONH₂	formamide	¹A	Non-Planar
883	CNOH₃	1,2-oxaziridine	¹A	C₁
884	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
885	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
886	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
887	CHSNH₂	thioformamide
888	NHCHSH	Methanimidothioic acid
889	CH₂OOH	CH2OOH radical	²A	C₁
890	CH₃OO	methylperoxy radical	²A^"	C_s
891	CH₃OO^-	methylperoxy anion	¹A^'	C_s
892	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
893	C₂H₄O	Ethylene oxide	¹A₁	C_2v
894	C₂H₄O⁺	ethylene oxide cation
895	CH₂CHOH	ethenol	¹A^'	C_s
896	CH₃CHO	Acetaldehyde	¹A^'	C_s
897	CH₃CHO⁺	acetaldehyde cation
898	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
899	C₂H₄S	Thiirane	¹A₁	C_2v
900	CH₂CHSH	Ethenethiol
901	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
902	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
903	NH₂CHOH⁺	Formamide, O-protonated
904	CH₂(OH)₂	methanediol	¹A	C₂
905	CH₃OOH	Methyl peroxide	¹A	C₁
906	CH₃SSH	Hydrogen methyl disulfide
907	HSCH₂SH	Methanedithiol
908	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
909	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
910	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
911	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
912	CH₃CH₂O	Ethoxy radical	²A^'	C_s
913	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
914	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
915	CH₃OCH₂	methoxymethyl radical	²A	C₁
916	NH₂CH₂OH	aminomethanol
917	CH₃CH₂OH	Ethanol	¹A^'	C_s
918	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
919	CH₃CH₂SH	ethanethiol	¹A^'	C_s
920	CH₃CH₂SH	ethanethiol	¹A	C₁
921	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
922	CH₃SCH₃⁺	dimethyl sulfide cation
923	H₂OCH₃OH	water methanol dimer	¹A	C₁
924	CNF	iso cyanogen fluoride	¹Σ	C_∞v
925	FCN	Cyanogen fluoride	¹Σ	C_∞v
926	ClCN	chlorocyanogen	¹Σ	C_∞v
927	FBO	Boron monofluoride monoxide
928	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
929	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
930	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
931	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
932	FCO	Carbonyl fluoride	²A^'	C_s
933	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
934	ClCO	carbonyl monochloride	²A^'	C_s
935	BF₂	Boron difluoride radical	²A₁	C_2v
936	FNO	Nitrosyl fluoride	¹A^'	C_s
937	ClNO	Nitrosyl chloride	¹A^'	C_s
938	FNS	Thionitrosyl fluoride	¹A^'	C_s
939	FSN	Thiazyl fluoride	¹A^'	C_s
940	OPCl	Phosphorus oxychloride
941	CF₂	Difluoromethylene	¹A₁	D_∞h
942	CF₂	Difluoromethylene	³B₁	C_2v
943	CF₂^-	Difluoromethylene anion	²B₁	C_2v
944	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
945	CFCl	chlorofluoromethylene	¹A^'	C_s
946	SiF₂	Silicon difluoride	¹A₁	C_2v
947	SiF₂	Silicon difluoride	³B₁	C_2v
948	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
949	CCl₂	dichloromethylene	¹A₁	C_2v
950	CCl₂^-	dichloromethylene anion	²B₁	C_2v
951	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
952	SiCl₂	Dichlorosilylene	¹A₁	C_2v
953	FOO⁺	Fluorine dioxide cation
954	ClOO	chloroperoxy radical	²A^"	C_s
955	ClOO⁺	chloroperoxy cation	¹A^'	C_s
956	OClO	Chlorine dioxide	²B₁	D_∞h
957	OClO^-	Chlorine dioxide anion	¹A^'	C_s
958	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
959	ClSO	Sulfur chloride oxide	²A^"	C_s
960	ClS₂	Sulfur chloride	²A^"	C_s
961	NF₂	Difluoroamino radical	²B₁	C_2v
962	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
963	PF₂	Phosphorus difluoride
964	PF₂⁺	Phosphorus difluoride cation
965	FClO	chlorosyl fluoride	¹A^'	C_s
966	F₂O	Difluorine monoxide	¹A₁	C_2v
967	ClOF	Chlorine hypofluorite	¹A^'	C_s
968	SF₂	sulfur difluoride	¹A₁	C_2v
969	SF₂^-	sulfur difluoride anion	²A^'	C_s
970	SF₂^-	sulfur difluoride anion	²Π	D_∞h
971	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
972	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
973	SCl₂	Sulfur dichloride	¹A₁	C_2v
974	F₃^-	trifluoride anion	¹Σ_g	D_∞h
975	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
976	SFCl	Sulfur chloride fluoride
977	HCCF	Fluoroacetylene	¹Σ	C_∞v
978	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
979	HCCCl	Chloroacetylene	¹Σ	C_∞v
980	HFCO	formyl fluoride	¹A^'	C_s
981	HFCO⁺	formyl fluoride cation	²A^'	C_s
982	COHCl	Formyl chloride	¹A^'	C_s
983	BHF₂	Difluoroborane	¹A₁	C_2v
984	BHCl₂	Borane, dichloro-	¹A₁	C_2v
985	CHCl₂	dichloromethyl radical	²B₁	C_2v
986	CHCl₂	dichloromethyl radical	²A^'	C_s
987	CHF₂	difluoromethyl radical	²A	C_s
988	CHF₂⁺	difluoromethyl cation
989	CHFCl	Chlorofluoromethyl radical
990	CHFCl⁺	Chlorofluoromethyl cation
991	CHCl₂⁺	dichloromethyl cation
992	HOClO	Chlorous acid	¹A	C₁
993	NHF₂	difluoramine
994	NHCl₂	dichloroamine
995	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
996	CH₂FCl	fluorochloromethane	¹A^'	C_s
997	SiH₂F₂	difluorosilane
998	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
999	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1000	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1001	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1002	CH₂FOH	fluoromethanol
1003	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1004	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1005	CHClCH₃	1-chloroethyl radical	²A	C₁
1006	C₂H₅F	fluoroethane	¹A^'	C_s
1007	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1008	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1009	C₄	Carbon tetramer	³Σ_g	D_∞h
1010	C₄	Carbon tetramer
1011	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1012	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1013	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1014	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1015	C₄H₄	cyclobutadiene	¹A_g	D_2h
1016	C₄H₄	Tetrahedrane
1017	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1018	C₄H₆	1-Methylcyclopropene	¹A	C₁
1019	C₄H₆	Cyclobutene	¹A₁	C_2v
1020	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1021	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1022	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1023	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1024	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1025	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1026	C₄H₈	methylcyclopropane	¹A^'	C_s
1027	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1028	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1029	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1030	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1031	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1032	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1033	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1034	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1035	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1036	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1037	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1038	Li₃N	trilithium nitride	¹A^'	D_3h
1039	Li₃N	trilithium nitride	¹A₁	C_3v
1040	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1041	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1042	P₄	Phosphorus tetramer	¹A₁	T_d
1043	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1044	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1045	H₂CNCN	cyanamide, methylene
1046	HNCCNH	Ethenediimine
1047	C₃H₃N	acrylonitrile	¹A^'	C_s
1048	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1049	CH₃N₃	methyl azide	¹A^'	C_s
1050	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1051	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1052	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1053	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1054	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1055	CH₅N₃	Guanidine	¹A	C₁
1056	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1057	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1058	H₂NCHCHNH₂	diaminoethylene
1059	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1060	CH₆N₃⁺	guanidinium	¹A₁	D₃
1061	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1062	CH₇N₃	triaminomethane
1063	C₄H₈	cyclobutane	¹A₁	D_2d
1064	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1065	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1066	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1067	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1068	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1069	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1070	N(SiH₃)₃	trisilylamine
1071	(CH₃)₃NH⁺	protonated trimethyl amine
1072	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1073	Na₂O₂	disodium dioxide
1074	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1075	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1076	ONNO	NO dimer	¹A_g	trans C2H
1077	ONNO	NO dimer	¹A₁	cis C2V
1078	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1079	CO₃^--	carbonate	¹A₁^'	D_3h
1080	CS₃^--	Carbonotrithioate
1081	NO₃	Nitrogen trioxide	²B₂	one long, two short
1082	NO₃^-	nitrate anion	¹A₁^'	D_3h
1083	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1084	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1085	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1086	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1087	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1088	SO₃^--	Sulfate dianion
1089	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1090	S₄	Sulfur tetramer
1091	S₄	Sulfur tetramer
1092	S₄	Sulfur tetramer
1093	HCO₃^-	bicarbonate anion
1094	HNO₃	Nitric acid	¹A^'	C_s
1095	HSO₃	Hydroxysulfonyl radical	²A	C₁
1096	NH₂NO₂	nitramide	¹A^'	C_s
1097	C₃H₂O	Propadienal
1098	C₃H₂O	Propadienal
1099	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1100	H₂CO₃	Carbonic acid	¹A₁	C_2v
1101	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1102	H₂SO₃	Sulfurous acid	¹A^'	C_s
1103	CH₃NCO	methylisocyante
1104	HOCH₂CN	cyanomethanol
1105	CH₃COO^-	acetate anion	¹A^'	eclipsed
1106	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1107	CH₃ONO	Methyl nitrite	¹A^'	C₁
1108	NH₂COOH	Carbamic acid	¹A^'	C_s
1109	NH₂COOH	Carbamic acid	¹A	C₁
1110	H₃BO₃	Boric acid	¹A^'	C_3h
1111	H₃AlO₃	Aluminum hydroxide
1112	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1113	C₃H₄O	allenol	¹A^'	C_s
1114	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1115	CH₂CHCHO	Acrolein	¹A^'	C_s
1116	CH₂CHCHO	Acrolein
1117	NH₂CONH₂	Urea	¹A	C₂
1118	NH₂CONH₂	Urea	¹A^'	C_s
1119	NH₂CONH₂	Urea	¹A₁	C_2v
1120	NH₂CSNH₂	Thiourea	¹A	C₂
1121	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1122	CH₃COOH	Acetic acid	¹A^'	C_s
1123	CH₃OCHO	methyl formate	¹A^'	C_s
1124	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1125	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1126	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1127	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1128	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1129	CH₂C(OH)NH₂	1-amino vinyl alchohol
1130	CH₃C(OH)=NH	Ethaninidic acid
1131	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1132	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1133	CH₃CONH₂	Acetamide	¹A^'	C₁
1134	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1135	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1136	CH₃CSNH₂	Ethanethioamide
1137	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1138	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1139	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1140	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1141	C₃H₅OH	Cyclopropanol	¹A	C₁
1142	C₃H₆O	2-Propen-1-ol	¹A	C₁
1143	C₃H₆O	Acetone enol	¹A^'	C_s
1144	C₃H₆O	Oxetane	¹A₁	C_2v
1145	C₃H₆O	Oxetane	¹A^'	C_s
1146	C₃H₆O	Propylene oxide	¹A	C₁
1147	CH₃CH₂CHO	Propanal	¹A^'	C_s
1148	CH₃COCH₃	Acetone	¹A₁	C_2v
1149	CH₃COCH₃^-	acetone anion	²A^'	C_s
1150	C₃H₆S	Thietane	¹A^'	C_s
1151	C₃H₆S	Thiirane, methyl-	¹A	C₁
1152	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1153	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1154	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1155	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1156	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1157	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1158	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1159	C₃H₇OH	1-Propanol	¹A^'	C_s
1160	C₃H₇OH	1-Propanol
1161	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1162	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1163	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1164	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1165	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1166	Li₂F₂	Lithium fluoride dimer
1167	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1168	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1169	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1170	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1171	FNO₂	Nitryl fluoride	¹A₁	C_2v
1172	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1173	ClNO₂	Nitryl chloride	¹A₁	C_2v
1174	ClONO	chlorine nitrite	¹A^'	CS cis
1175	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1176	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1177	CF₂O	Carbonic difluoride	¹A₁	C_2v
1178	CF₂O⁺	Carbonic difluoride cation
1179	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1180	CCl₂O	Phosgene	¹A₁	C_2v
1181	Cl₂CS	Thiophosgene	¹A₁	C_2v
1182	BF₃	Borane, trifluoro-	¹A^'	D_3h
1183	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1184	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1185	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1186	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1187	BF₃⁺	boron trifluoride cation
1188	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1189	BClF₂	Chlorodifluoroborane
1190	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1191	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1192	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1193	BCl₃⁺	Boron Trichloride cation
1194	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1195	ClO₃^-	chlorate anion	¹A₁	C_3v
1196	CF₃	Trifluoromethyl radical	²A₁	C_3v
1197	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1198	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1199	CF₂Cl	difluorochloromethyl radical
1200	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1201	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1202	CFCl₂	dichlorofluoromethyl radical
1203	CCl₃	Trichloromethyl radical	²A₁	C₃
1204	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1205	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1206	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1207	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1208	FOOF	Perfluoroperoxide	¹A	C₂
1209	ClO₂F	Chloryl fluoride	¹A^'	C_s
1210	F₂SO	Thionyl Fluoride	¹A^'	C_s
1211	ClOOCl	Dichlorine dioxide	¹A	C₂
1212	FSSF	Difluorodisulfane	¹A	C₂
1213	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1214	SOCl₂	thionyl chloride	¹A^'	C_s
1215	SSCl₂	Thiothionyl chloride
1216	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1217	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1218	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1219	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1220	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1221	NCl₃	nitrogen trichloride	¹A₁	C_3v
1222	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1223	ClSSCl	Disulfur dichloride	¹A	C₂
1224	SF₃	Sulfur trifluoride	²A^'	C_s
1225	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1226	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1227	HClO₃	Chloric Acid	¹A^'	C_s
1228	HClO₃	Chloric Acid	¹A	C₁
1229	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1230	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1231	SiHF₃	trifluorosilane
1232	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1233	CDCl₃	trichloromethane-d	¹A₁	C_3v
1234	CHCl₃	Chloroform	¹A₁	C_3v
1235	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1236	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1237	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1238	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1239	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1240	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1241	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1242	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1243	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1244	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1245	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1246	CH₃COF	Acetyl fluoride	¹A^'	NULL
1247	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1248	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1249	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1250	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1251	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1252	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1253	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1254	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1255	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1256	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1257	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1258	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1259	CH₂CHCH₂F	Allyl Fluoride
1260	CH₂CHCH₂F	Allyl Fluoride
1261	CH₃CHCHF	trans-1-Fluoro-1-propene
1262	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1263	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1264	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1265	CH₂FCH₂OH	2-fluoroethanol
1266	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1267	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1268	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1269	CH₂FCH₂CH₃	1-Fluoropropane
1270	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1271	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1272	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1273	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1274	B₅H₉	pentaborane9
1275	C₅H₄	pentatetraene
1276	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1277	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1278	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1279	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1280	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1281	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1282	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1283	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1284	C₅H₆	Propellane	¹A₁	D_3h
1285	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1286	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1287	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1288	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1289	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1290	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1291	C₅H₈	1,4-Pentadiene	¹A	C₂
1292	C₅H₈	1-pentyne	¹A^'	C_s
1293	C₅H₈	2,3-Pentadiene	¹A	C₁
1294	C₅H₈	Bicyclo[1.1.1]pentane
1295	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1296	C₅H₈	Cyclopentene	¹A^'	C_s
1297	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1298	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1299	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1300	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1301	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1302	C₅H₁₀	Cyclopentane	¹A	C₁
1303	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1304	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1305	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1306	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1307	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1308	C₅H₁₂	Pentane	¹A₁	C_2v
1309	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1310	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1311	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1312	C₃H₂N₂	Malononitrile	¹A₁	C_s
1313	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1314	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1315	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1316	C₄H₄N	pyrrolide radical	²A₂	C_2v
1317	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1318	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1319	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1320	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1321	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1322	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1323	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1324	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1325	C₄H₅N	Pyrrole	¹A₁	C_2v
1326	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1327	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1328	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1329	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1330	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1331	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1332	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1333	C₅H₈	Spiropentane	¹A₁	D_2d
1334	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1335	C₄H₉N	Pyrrolidine	¹A^'	C_s
1336	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1337	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1338	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1339	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1340	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1341	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1342	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1343	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1344	B₂O₃	diboron trioxide
1345	B₂O₃	diboron trioxide
1346	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1347	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1348	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1349	PO₄^---	phosphate	¹A₁	T_d
1350	SO₄^--	sulfate	¹A₁	T_d
1351	HOONO₂	peroxy nitric acid	¹A	C₁
1352	HSO₄^-	bisulfate anion	¹A^'	C_s
1353	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1354	CHOCOOH	oxo acetic acid	¹A^'	C_s
1355	CHOOCHO	diformyl ether
1356	H₂SO₄	Sulfuric acid	¹A	C₁
1357	C₃H₃NO	Isoxazole	¹A^'	C_s
1358	C₃H₃NO	Oxazole	¹A^'	C_s
1359	C₃H₃NS	Thiazole
1360	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1361	H₃PO₄	Phosphoric Acid	¹A	C₃
1362	C₄H₄O	Furan	¹A₁	C₂
1363	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1364	C₄H₄S	Thiophene	¹A₁	C_2v
1365	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1366	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1367	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1368	C₃H₄O₂	propanedial	¹A	C₁
1369	C₃H₄O₂	propenalol	¹A^'	C_s
1370	HOCHCCHOH	allenediol	¹A	C₂
1371	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1372	C₂H₄O₃	trioxolane124	¹A	C₂
1373	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1374	CH₂CHCONH₂	Acrylamide	¹A	C_s
1375	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1376	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1377	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1378	H₂NCH₂COOH	Glycine	¹A^'	C_s
1379	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1380	C₄H₆O	cis-2-butenal	¹A	C_s
1381	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1382	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1383	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1384	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1385	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1386	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1387	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1388	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1389	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1390	CH₂CHSCHCH₂	Divinyl sulfide
1391	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1392	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1393	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1394	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1395	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1396	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1397	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1398	C₃H₇NO	dimethylformamide	¹A^'	C_s
1399	C₃H₇NO	Propanamide	¹A^'	C₁
1400	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1401	C₄H₈O	Cyclobutanol	¹A^'	C₁
1402	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1403	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1404	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1405	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1406	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1407	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1408	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1409	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1410	C₃H₈O₂	Propylene glycol	¹A	C₁
1411	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1412	C₄H₁₀O	1-Butanol	¹A^'	C_s
1413	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1414	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1415	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1416	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1417	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1418	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1419	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1420	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1421	C₄H₉SH	1-Butanethiol
1422	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1423	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1424	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1425	FNO₃	Fluorine nitrate	¹A^'	C_s
1426	ClONO₂	Chlorine nitrate	¹A^'	C_s
1427	ClO₄^-	perchlorate anion	¹A₁	T_d
1428	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1429	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1430	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1431	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1432	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1433	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1434	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1435	CF₄	Carbon tetrafluoride	¹A₁	T_d
1436	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1437	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1438	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1439	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1440	CCl₄	Carbon tetrachloride	¹A₁	T_d
1441	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1442	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1443	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1444	SCl₄	Sulfur tetrachloride
1445	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1446	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1447	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1448	HClO₄	perchloric acid	¹A	C_s
1449	HSO₃F	Fluorosulfonic acid	¹A	C₁
1450	CF₃OH	trifluoromethanol	¹A^'	C_s
1451	CH₂ClCCCl	1,3-dichloropropyne
1452	CHCl₂CCH	3,3-dichloropropyne
1453	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1454	CHCl₂CHO	dichloroacetaldehyde
1455	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1456	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1457	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1458	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1459	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1460	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1461	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1462	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1463	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1464	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1465	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1466	CH₂FCH₂CH₂F	1,3-difluoropropane
1467	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1468	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1469	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1470	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1471	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1472	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1473	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1474	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1475	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1476	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1477	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1478	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1479	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1480	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1481	C₂H₂N₂O	Furazan
1482	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1483	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1484	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1485	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1486	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1487	C₆H₄	Benzyne	¹A₁	C_2v
1488	C₆H₅	phenyl	²A₁	C_2v
1489	C₆H₅^-	phenyl anion	¹A₁	C_2v
1490	C₆H₆	Prismane
1491	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1492	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1493	C₆H₆	Benzene	¹A_1g	D_6h
1494	C₆H₆	Benzvalene	¹A₁	C_2v
1495	C₆H₆	Dewar Benzene
1496	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1497	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1498	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1499	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1500	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1501	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1502	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1503	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1504	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1505	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1506	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1507	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1508	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1509	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1510	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1511	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1512	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1513	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1514	C₆H₁₀	1-Hexyne	¹A^'	C_s
1515	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1516	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1517	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1518	C₆H₁₀	2-Hexyne	¹A^'	C₁
1519	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1520	C₆H₁₀	cyclohexene	¹A	C₂
1521	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1522	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1523	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1524	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1525	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1526	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1527	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1528	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1529	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1530	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1531	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1532	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1533	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1534	C₆H₁₂	Cyclohexane	¹A	twist boat
1535	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1536	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1537	C₆H₁₂	hex-1-ene	¹A^'	C_s
1538	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1539	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1540	C₆H₁₄	Hexane	¹A_g	C_2h
1541	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1542	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1543	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1544	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1545	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1546	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1547	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1548	CH₃N₅	5-Aminotetrazole	¹A	C₁
1549	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1550	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1551	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1552	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1553	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1554	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1555	C₅H₅N	Pyridine	¹A₁	C_2v
1556	B₃N₃H₆	borazine	¹A₁^'	D_3h
1557	C₆H₆	Fulvene	¹A₁	C_2v
1558	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1559	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1560	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1561	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1562	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1563	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1564	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1565	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1566	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1567	C₅H₉N	Pentanenitrile	¹A^'	C_s
1568	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1569	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1570	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1571	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1572	C₅H₁₁N	Piperidine	¹A^'	NH axial
1573	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1574	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1575	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1576	C₂O₄^--	oxalate anion	¹A₁	D_2d
1577	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1578	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1579	C₃H₂O₃	vinylene carbonate
1580	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1581	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1582	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1583	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1584	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1585	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1586	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1587	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1588	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1589	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1590	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1591	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1592	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1593	C₄H₅NS	4-Methylthiazole	¹A	C₁
1594	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1595	C₅H₆O	2H-Pyran
1596	C₅H₆O	2-methylfuran	¹A^'	C_s
1597	C₅H₆O	3-Methylfuran	¹A^'	C_s
1598	C₅H₆O	Pentadienal
1599	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1600	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1601	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1602	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1603	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1604	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1605	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1606	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1607	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1608	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1609	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1610	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1611	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1612	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1613	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1614	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1615	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1616	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1617	C₄H₇NO	Methacrylamide	¹A	C₁
1618	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1619	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1620	C₃H₇ONO	Propyl nitrite	¹A	C₁
1621	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1622	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1623	NH₂COOC₂H₅	Urethane	¹A	C₁
1624	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1625	C₅H₈O	Cyclopentanone	¹A	C₂
1626	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1627	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1628	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1629	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1630	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1631	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1632	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1633	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1634	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1635	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1636	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1637	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1638	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1639	C₄H₉NO	Butanamide	¹A	C₁
1640	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1641	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1642	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1643	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1644	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1645	C₅H₁₀O	Cyclopentanol	¹A	C₁
1646	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1647	C₅H₁₀O	Pentanal	¹A^'	C₁
1648	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1649	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1650	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1651	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1652	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1653	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1654	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1655	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1656	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1657	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1658	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1659	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1660	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1661	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1662	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1663	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1664	C₅H₁₂O	2-Pentanol	¹A	C₁
1665	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1666	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1667	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1668	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1669	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1670	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1671	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1672	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1673	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1674	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1675	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1676	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1677	C₄F₂	difluorobutadiyne
1678	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1679	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1680	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1681	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1682	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1683	C₂ClF₃	Ethene, chlorotrifluoro-
1684	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1685	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1686	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1687	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1688	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1689	SiF₅^-	silicon pentafluoride anion
1690	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1691	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1692	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1693	SF₅	Sulfur pentafluoride	²A₁	C_4v
1694	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1695	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1696	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1697	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1698	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1699	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1700	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1701	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1702	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1703	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1704	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1705	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1706	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1707	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1708	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1709	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1710	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1711	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1712	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1713	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1714	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1715	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1716	C₄H₈O₂	Butanoic acid	¹A	C₁
1717	C₆H₅CH₂	benzyl radical	²B₁	C_s
1718	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1719	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1720	C₇H₈	Norbornadiene	¹A₁	C_2v
1721	C₇H₁₂	Norbornane	¹A₁	C_2v
1722	C₇H₁₄	cycloheptane	¹A	C₂
1723	C₇H₁₆	2-methylhexane	¹A	C₁
1724	C₇H₁₆	3-methylhexane	¹A	C₁
1725	C₇H₁₆	heptane	¹A₁	C_2v
1726	CH(CN)₃	tricyanomethane
1727	HN=C=C(CN)₂	Dicyanoketenimine
1728	C₆H₅NH₂	aniline	¹A^'	C_s
1729	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1730	C₆H₁₃N	cyclohexanamine	¹A	C₁
1731	C₆H₁₅N	triethylamine	¹A	C₃
1732	N₂O₅	Dinitrogen pentoxide		C₂
1733	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1734	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1735	C₅H₄O₂	furfural	¹A^'	OCCO cis
1736	C₅H₄O₂	furfural	¹A^'	OCCO trans
1737	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1738	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1739	C₅H₈O₂	Acetylacetone	¹A	C₂
1740	C₇H₁₀	Norbornene
1741	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1742	C₆H₁₂O	Oxepane
1743	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1744	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1745	F₂CCCF₂	tetrafluoroallene
1746	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1747	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1748	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1749	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1750	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1751	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1752	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1753	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1754	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1755	C₈H₆	Calicene	¹A₁	C_2v
1756	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1757	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1758	C₈H₆	Pentalene	¹A_g	C_2h
1759	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1760	C₈H₈	cubane	¹A_1G	O_h
1761	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1762	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1763	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1764	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1765	C₈H₁₆	cyclooctane	¹A₁	D_4d
1766	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1767	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1768	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1769	S₄N₄	Tetrasulfur tetranitride
1770	S₈	Octasulfur	¹A₁	D_4d
1771	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1772	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1773	C₆H₅OCH₃	Anisole	¹A^'	C_s
1774	C₅H₉NO₂	Proline	¹A	C₁
1775	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1776	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1777	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1778	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1779	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1780	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1781	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1782	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1783	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1784	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1785	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1786	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1787	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1788	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1789	C₆H₄Cl₂	1,4-dichlorobenzene
1790	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1791	C₉H₈	Indene	¹A^'	C_s
1792	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1793	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1794	C₉H₂₀	Nonane	¹A₁	C_2v
1795	C(CN)₄	tetracyanomethane	¹A₁	T_d
1796	C₅H₄N₄	purine	¹A	C_s
1797	C₈H₇N	Indole	¹A^'	C_s
1798	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1799	C₆H₅COOH	benzoic acid	¹A^'	C_s
1800	CH₃COC₆H₅	acetophenone	¹A	C₁
1801	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1802	C₃F₆	hexafluoropropene
1803	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1804	C₈H₁₈O	1-Octanol
1805	C₁₀H₈	Azulene	¹A₁	C_2v
1806	C₁₀H₈	naphthalene	¹A_g	D_2h
1807	C₁₀H₁₀	bullvalene
1808	C₁₀H₁₆	adamantane	¹A₁	T_d
1809	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1810	C₁₀H₂₂	Decane	¹A_G	C_2h
1811	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1812	C₄F₆	perfluorobutadiene	¹A	C₂
1813	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1814	C₃F₈	perfluoropropane	¹A₁	C_2v
1815	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1816	C₁₂H₈	biphenylene	¹A_g	D_2h
1817	C₁₂H₁₀	Heptalene	¹A	C₂
1818	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1819	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
1820	S₂F₁₀	disulphur decafluoride
1821	C₁₃H₁₀	Fluorene
1822	C₁₄H₁₀	Anthracene	¹A_g	D_2h
1823	C₁₄H₁₄	Bibenzyl	¹A	C₂
1824	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1825	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1826	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1827	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1828	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1829	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Na⁺	Sodium atom cation	na+
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	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	TiH	Titanium monohydride	tih
23	ZnH	Zinc monohydride	znh
24	ZnH⁺	Zinc, protonated	znh+
25	CaH₂	Calcium Hydride	cah2
26	ZnH₂	Zinc hydride	znh2
27	Sc	Scandium atom	sc
28	Sc⁺	Scandium cation	sc+
29	Ga	Gallium atom	ga
30	Ga^-	Gallium atom anion	ga-
31	Ga⁺	Gallium atom cation	ga+
32	ScH	Scandium monohydride	sch
33	ScH⁺	Scandium monohydride cation	sch+
34	GaH	Gallium monohydride	gah
35	GaH⁺	Gallium monohydride cation	gah+
36	ScH₃	Scandium trihydride	sch3
37	GaH₃	Gallium trihydride	gah3
38	Ti	Titanium atom	ti
39	Ti^-	Titanium atom anion	ti-
40	Ti⁺	Titanium atom cation	ti+
41	Ge	Germanium atom	ge
42	Ge^-	Germanium anion	ge-
43	Ge⁺	Germanium cation	ge+
44	Sn	Tin atom	sn
45	Sn⁺	Tin cation	sn+
46	GeH	germylidene	geh
47	GeH⁺	Germaniun monohyrdide cation	geh+
48	GeH₂	germylene	geh2
49	GeH₂^-	germylene anion	geh2-
50	GeH₃	Germyl radical	geh3
51	GeH₃⁺	germyl cation	geh3+
52	SiH₄⁺	Silane cation	sih4+
53	GeH₄	Germane	geh4
54	SnH₄	Stannane	snh4
55	V	Vanadium atom	v
56	V⁺	Vanadium atom cation	v+
57	As	Arsenic atomic	as
58	As^-	Arsenic anion	as-
59	As⁺	Arsenic cation	as+
60	Sb	Antimony atom	sb
61	AsH	Arsenic monohydride	ash
62	AsH⁺	Arsenic monohydride cation	ash+
63	SbH	Antimony monohydride	sbh
64	AsH₂	Arsenic dihydride	ash2
65	AsH₂⁺	Arsenic dihydride cation	ash2+
66	AsH₃	Arsine	ash3
67	AsH₃⁺	Arsine cation	ash3+
68	SbH₃	Stibine	sbh3
69	AsH₄⁺	Arsonium	ash4+
70	Cr	Chromium atom	cr
71	Se	Selenium atom	se
72	Se^-	Selenium atom anion	se-
73	Se⁺	Selenium atom cation	se+
74	Te	Tellurium atom	te
75	Te⁺	Tellurium atom cation	te+
76	CrH	Chromium hydride	crh
77	CrH⁺	Chromium hydride cation	crh+
78	HSe	Selenium monohydride	hse
79	HSe^-	selenium monohydride anion	hse-
80	HSe⁺	selenium monohydride cation	hse+
81	TeH	Telluryl radical	teh
82	H₂Se	Hydrogen selenide	h2se
83	H₂Se⁺	Hydrogen selenide cation	h2se+
84	H₂Te	Hydrogen Telluride	h2te
85	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
86	Mn	Manganese atom	mn
87	Br	Bromine atom	br
88	Br^-	Bromine atom anion	br-
89	Br⁺	Bromine atom cation	br+
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	HBr	hydrogen bromide	hbr
94	HBr^-	hydrogen bromide anion	hbr-
95	HBr⁺	hydrogen bromide cation	hbr+
96	HI	Hydrogen iodide	hi
97	HI⁺	Hydrogen iodide cation	hi+
98	H₂Br⁺	protonated hydrogen bromide	h2br+
99	H₂I⁺	Iodonium	h2i+
100	Ne	Neon atom	ne
101	Ne^-	Neon atom anion	ne-
102	Ne⁺	Neon atom cation	ne+
103	Ar	Argon atom	ar
104	Ar^-	Argon atom anion	ar-
105	Ar⁺	Argon atom cation	ar+
106	Fe	Iron atom	fe
107	Kr	Krypton atom	kr
108	Kr⁺	Krypton cation	kr+
109	Xe	Xenon atom	xe
110	NeH	neon hydrogen	neh
111	NeH⁺	neon hydrogen cation	neh+
112	ArH⁺	Argon hydride cation	arh+
113	KrH⁺	Protonated Krypton	krh+
114	XeH⁺	Xenon, protonated	xeh+
115	H₂Ar	H2 Ar dimer	h2ar
116	Co	Cobalt atom	cobalt
117	Ni	Nickel atom	ni
118	LiK	Lithium Potassium	lik
119	NaK	Sodium Potassium	nak
120	NaK⁺	Sodium Potassium diatomic cation	nak+
121	K₂	Potassium diatomic	k2
122	Cu₂	Copper diatomic	cu2
123	Ca₂	Calcium diatomic	ca2
124	BGa	Boron Gallium	bga
125	AlGa	Aluminum Gallium	alga
126	Ga₂	Gallium diatomic	ga2
127	Al₂H₆	dialane	al2h6
128	Ga₂H₆	digallane	ga2h6
129	CaC	Calcium monocarbide	cac
130	GeC	Germanium monocarbide	gec
131	SiGe	Silicon Germanium	sige
132	Ge₂	Germanium diatomic	ge2
133	ZnCH₂	Zinc methylene	znch2
134	CuCH₃	monomethyl copper	cuch3
135	ZnCH₃	Zinc monomethyl	znch3
136	GeH₃CH₃	methyl germane	geh3ch3
137	GaN	Gallium mononitride	gan
138	GaP	Gallium monophosphide	gap
139	GaAs	Gallium arsenide	gaas
140	SiN	Silicon nitride	sin
141	TiN	Titanium mononitride	tin
142	AsN	Arsenic mononitride	asn
143	AsP	Arsenic monophosphide	asp
144	SbN	Antimony nitride	sbn
145	As₂	Arsenic diatomic	as2
146	KO	Potassium monoxide	ko
147	KO⁺	Potassium monoxide cation	ko+
148	CuO	Copper Monoxide	cuo
149	LiSe	Lithium monoselenide	lise
150	CaO	Calcium monoxide	cao
151	CaS	Calcium sulfide	cas
152	ZnO	zinc monoxide	zno
153	ZnS	Zinc sulfide	zns
154	ScO	Scandium monoxide	sco
155	GaO	Gallium monoxide	gao
156	GaS	Gallium monosulfide	gas
157	TiO	Titanium monoxide	tio
158	CSe	Carbon monoselenide	cse
159	CSe^-	Carbon monoselenide anion	cse-
160	CSe⁺	Carbon monoselenide cation	cse+
161	GeO	Germanium monoxide	geo
162	GeO⁺	Germanium monoxide cation	geo+
163	GeS	Germanium monosulfide	ges
164	SiSe	Silicon Monoselenide	sise
165	SiSe⁺	Silicon Monoselenide cation	sise+
166	GeSe	Germanium monoselenide	gese
167	VO	Vanadium monoxide	vo
168	AsO	Arsenic monoxide	aso
169	NSe	Nitrogen monoselenide	nse
170	AsS	Arsenic monosulfide	ass
171	PSe	Phosphorus monoselenide	pse
172	AsSe	Arsenic monoselenide	asse
173	SeO	Selenium monoxide	seo
174	SeO^-	selenium monoxide anion	seo-
175	SeO⁺	selenium monoxide cation	seo+
176	SeS	Selenium monosulfide	ses
177	SeS^-	selenium monosulfide anion	ses-
178	SeS⁺	selenium monosulfide cation	ses+
179	TeO	Tellurium monoxide	teo
180	Se₂	Selenium diatomic	se2
181	Se₂^-	selenium diatomic anion	se2-
182	Se₂⁺	selenium diatomic cation	se2+
183	Te₂	Tellurium diatomic	te2
184	KOH	Potassium hydroxide	koh
185	CaOH	Calcium monohydroxide	caoh
186	H₂CSe	Selenoformaldehyde	h2cse
187	H₂Se₂	hydrogen diselenide	h2se2
188	CH₃S	thiomethoxy	ch3s
189	CH₃SeH	Methane selenol	ch3seh
190	KF	Potassium Fluoride	kf
191	KCl	Potassium Chloride	kcl
192	CuF	Copper monofluoride	cuf
193	LiBr	Lithium Bromide	libr
194	LiBr^-	lithium bromide anion	libr-
195	LiBr⁺	lithium bromide cation	libr+
196	CuCl	Copper monochloride	cucl
197	NaBr	Sodium Bromide	nabr
198	NaBr^-	sodium bromide anion	nabr-
199	NaBr⁺	sodium bromide cation	nabr+
200	KBr	Potassium Bromide	kbr
201	LiI	Lithium Iodide	lii
202	NaI	Sodium Iodide	nai
203	KI	Potassium Iodide	ki
204	CaF	Calcium monofluoride	caf
205	CaCl	calcium monochloride	cacl
206	TiCl	Titanium Monochloride	ticl
207	ZnF	Zinc monofluoride	znf
208	ZnF^-	Zinc monofluoride anion	znf-
209	ZnF⁺	Zinc monofluoride cation	znf+
210	ZnCl	Zinc monochloride	zncl
211	CaBr	Calcium monobromide	cabr
212	ScF	Scandium monofluoride	scf
213	BBr	Boron monobromide	bbr
214	GaF	Gallium monofluoride	gaf
215	GaF⁺	Gallium monofluoride cation	gaf+
216	AlBr	Aluminum monobromide	albr
217	GaCl	Gallium monochloride	gacl
218	GaCl⁺	Gallium monochloride cation	gacl+
219	AlI	Aluminum monoiodide	ali
220	GaBr	Gallium monobromide	gabr
221	CBr	Carbon monobromide	cbr
222	GeF	Germanium monofluoride	gef
223	GeF⁺	Germanium monofluoride cation	gef+
224	GeCl	Germanium monochloride	gecl
225	GeCl⁺	Germanium monochloride cation	gecl+
226	SiBr	Silicon monobromide	sibr
227	SiBr⁺	Silicon monobromide cation	sibr+
228	AsF	Arsenic monofluoride	asf
229	NBr	nitrogen monobromide	nbr
230	AsCl	Arsenic monochloride	ascl
231	PBr	Phosphorus monobromide	pbr
232	SbF	Antimony monofluoride	sbf
233	SbCl	Antimony monochloride	sbcl
234	BrO	Bromine monoxide	bro
235	BrO^-	Bromine monoxide anion	bro-
236	BrO⁺	Bromine monoxide cation	bro+
237	SeF	Selenium monofluoride	sef
238	SBr	Sulfur monobromide radical	sbr
239	SBr⁺	Sulfur monobromide cation	sbr+
240	SeCl	Selenium monochloride	secl
241	IO	Iodine monoxide	io
242	SeBr	Selenium monobromide	sebr
243	BrCl	Bromine monochloride	brcl
244	ClF^-	clorine monofluoride anion	clf-
245	BrF	Bromine monofluoride	brf
246	BrF^-	bromine fluoride anion	brf-
247	BrF⁺	bromine fluoride cation	brf+
248	BrCl^-	bromine chloride anion	brcl-
249	BrCl⁺	bromine chloride cation	brcl+
250	IF	Iodine monofluoride	if
251	Br₂	Bromine diatomic	br2
252	Br₂^-	bromine diatomic anion	br2-
253	Br₂⁺	bromine diatomic cation	br2+
254	ICl	Iodine monochloride	icl
255	IBr	Iodine monobromide	ibr
256	I₂	Iodine diatomic	i2
257	I₂⁺	Iodine diatomic cation	i2+
258	HSiBr	monobromosilylene	hsibr
259	CHBr	bromomethylene	chbr
260	HOBr	Hypobromous acid	hobr
261	HOBr⁺	Hypobromous acid cation	hobr+
262	HOI	Hypoiodous acid	hoi
263	FHF	Hydrogen difluoride	fhf
264	CH₂Br	bromomethyl radical	ch2br
265	H₂F₂	Hydrogen fluoride dimer	h2f2
266	CH₃Br	methyl bromide	ch3br
267	GeH₃F	monofluorogermane	geh3f
268	GeH₃Cl	monochlorogermane	geh3cl
269	SiH₃Br	bromosilane	sih3br
270	CH₃I	methyl iodide	ch3i
271	SiH₃I	Silyl Iodide	sih3i
272	LiNe⁺	Lithium Neon cation	line+
273	Ne₂	Neon diatomic	ne2
274	Ne₂⁺	Neon diatomic cation	ne2+
275	Ar₂	Argon diatomic	ar2
276	Ar₂⁺	Argon diatomic cation	ar2+
277	Zn(CH₃)₂	dimethyl zinc	dmz
278	KCN	Potassium cyanide	kcn
279	CuCN	Copper cyanide	cucn
280	ZnCN	Zinc monocyanide	zncn
281	ZnNC	Zinc isocyanide	znnc
282	HCNN	diazomethyl radical	hcnn
283	NH₂BHNH₂	diaminoborane	nh2bhnh2
284	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
285	TiO₂	Titanium dioxide	tio2
286	GeO₂	Germanium dioxide	geo2
287	OCSe	Carbonyl selenide	ocse
288	SCSe	Carbon sulfide selenide	scse
289	GeS₂	Germanium disulfide	ges2
290	CSe₂	Carbon diselenide	cse2
291	SCTe	Carbon sulfide Telluride	scte
292	AsO₂	Aresenic dioxide	aso2
293	SeO₂	Selenium dioxide	seo2
294	SeO₂⁺	Selenium dioxide cation	seo2+
295	TeO₂	Tellurium Dioxide	teo2
296	CS₂H⁺	Carbon disulfide, protonated	cs2h+
297	HNNO	nitrosoazane	hnno
298	CH₃CO^-	Acetyl anion	ch3co-
299	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
300	CH₃SeCH₃	dimethylselenide	dmse
301	CH₃OHH₂O	methanol water dimer	ch3ohh2o
302	CuF₂	Copper difluoride	cuf2
303	ZnF₂	Zinc difluoride	znf2
304	BrCN	Cyanogen bromide	brcn
305	ICN	Cyanogen iodide	icn
306	CaCl₂	Calcium Chloride	cacl2
307	ZnCl₂	Zinc dichloride	zncl2
308	BeBr₂	Beryllium bromide	bebr2
309	CaBr₂	Calcium dibromide	cabr2
310	CaF₂	Calcium difluoride	caf2
311	BrNO	Nitrosyl bromide	brno
312	INO	Nitrosyl iodide	ino
313	GeF₂	Germanium difluoride	gef2
314	GeCl₂	Germanium dichloride	gecl2
315	CBr₂	dibromomethylene	cbr2
316	FOO	Dioxygen monofluoride radical	foo
317	BrOO	Bromine dioxide	broo
318	OBrO	Bromine dioxide radical	obro
319	SeF₂	Selenium difluoride	sef2
320	BrOCl	Bromine hypochlorite	brocl
321	SeCl₂	Selenium Dichloride	secl2
322	SBr₂	Sulfur dibromide	sbr2
323	SeBr₂	Selenium dibromide	sebr2
324	BrOBr	Bromine oxide	brobr
325	Br₃^-	tribromide anion	br3-
326	I₃^-	triiodide	i3-
327	HCCBr	bromoacetylene	hccbr
328	COHBr	Formyl bromide	cohbr
329	CHBr₂	dibromomethyl radical	chbr2
330	CH₂BrF	Methane, bromofluoro-	ch2fbr
331	CH₂BrCl	Methane, bromochloro-	ch2clbr
332	CH₂FI	fluoroiodomethane	ch2fi
333	CH₂Br₂	dibromomethane	ch2br2
334	CH₂ClI	chloroiodomethane	ch2cli
335	CH₂BrI	bromoiodomethane	ch2bri
336	CH₂I₂	Diiodomethane	ch2i2
337	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
338	CH₂CHF⁺	fluoroethene cation	ch2chf+
339	C₂H₃Br	vinyl bromide	c2h3br
340	C₂H₃I	Vinyl iodide	c2h3i
341	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
342	C₂H₅Br	Ethyl bromide	etbr
343	C₂H₅I	Ethyl iodide	c2h5i
344	KrF₂	Krypton difluoride	krf2
345	XeF₂	Xenon difluoride	xef2
346	CH₃CCCH₃	2-Butyne	c503173
347	B(CH₃)₃	trimethylborane	bme3
348	SiH(CH₃)₃	trimethylsilane	trimsi
349	As₄	Arsenic tetramer	as4
350	C₃H₇N	Azetidine	azet
351	As(CH₃)₃	trimethyl arsine	tmas
352	Li₂O₂	dilithium dioxide	li2o2
353	K₂O₂	dipotassium dioxide	k2o2
354	CO₃	Carbon trioxide	co3
355	SeO₃	selenium trioxide	seo3
356	TeO₃	Tellurium trioxide	teo3
357	C₂H₂CO	cyclopropenone	c2h2co
358	HCCCHO	2-propynal	hcccho
359	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
360	H₂CS₃	thiocarbonic acid	h2cs3
361	C₂H₃NO	Nitrosoethylene	c2h3no
362	C₃H₄O	2-Propyn-1-ol	c107197
363	C₃H₄O	Methylketene	c6004440
364	NH₂CONH₂⁺	Urea cation	urea+
365	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
366	HCOOHH₂O	Formic acid water dimer	hcoohh2o
367	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
368	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
369	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
370	Na₂F₂	Sodium Fluoride Dimer	na2f2
371	BrONO	Bromine nitrite	brono
372	COBr₂	Carbonic dibromide	cobr2
373	ScF₃	Scandium trifluoride	ScF3
374	GaF₃	Gallium trifluoride	gaf3
375	GaCl₃	Gallium trichloride	gacl3
376	BBr₃	Boron tribromide	bbr3
377	AlBr₃	Aluminum Bromide	albr3
378	ClO₃	Chlorine trioxide	clo3
379	BrO₃^-	Bromate anion	bro3-
380	CBr₃	tribromomethyl radical	cbr3
381	SeOCl₂	selenium oxychloride	seocl2
382	AsF₃	Arsenic trifluoride	asf3
383	SbF₃	Antimony Trifluoride	sbf3
384	AsCl₃	Arsenous trichloride	ascl3
385	SbCl₃	Antimony Trichloride	sbcl3
386	NBr₃	Nitrogen Tribromide	nbr3
387	PBr₃	Phosphorus tribromide	pbr3
388	AsBr₃	Arsenic tribromide	asbr3
389	NI₃	Nitrogen triiodide	ni3
390	PI₃	Phosphorus triiodide	pi3
391	BrF₃	Bromine trifluoride	brf3
392	IF₃	iodone trifluoride	if3
393	CHBrF₂	Methane, bromodifluoro-	chbrf2
394	CHFClBr	fluorochlorobromomethane	chfclbr
395	CHBrCl₂	Methane, bromodichloro-	chbrcl2
396	CHF₂I	difluoroiodomethane	chf2i
397	CHBr₂F	dibromofluoromethane	chbr2f
398	CHFClI	fluorochloroiodomethane	chfcli
399	CHCl₂I	dichloroiodomethane	chcl2i
400	CHClBr₂	Methane, dibromochloro-	chclbr2
401	CHBr₃	bromoform	chbr3
402	CHI₃	Iodoform	chi3
403	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
404	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
405	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
406	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
407	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
408	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
409	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
410	CH₂CFCH₃	2-fluoropropene	2fpro
411	CH₃CH₂CH₂Br	n-propyl bromide	prbr
412	CH₃CHBrCH₃	i-propyl bromide	iprbr
413	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
414	C₅H₇	1,3-pentadienyl radical	pdyl
415	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
416	C₂H₃N₃	1H-1,2,4-Triazole	c288880
417	C₄H₅N	2H-pyrrole	pyrrole2
418	C₄H₅N	3H-pyrrole	pyrrole3
419	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
420	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
421	CaCO₃	Calcium Carbonate	caco3
422	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
423	H₂SeO₄	Selenic acid	h2seo4
424	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
425	C₄H₄O	Furan	furan
426	C₄H₄O⁺	Furan cation	furan+
427	C₄H₄Se	selenophene	c4h4se
428	C₄H₈O	Furan, tetrahydro-	thf
429	C₄H₁₀O⁺	1-Butanol cation	butanol1+
430	BrONO₂	Bromine nitrate	brono2
431	TiCl₄	Titanium tetrachloride	ticl4
432	TiF₄	Titanium tetrafluoride	tif4
433	CF₃Br	Bromotrifluoromethane	cf3br
434	GeF₄	Germanium tetrafluoride	gef4
435	CCl₄⁺	Carbon tetrachloride cation	ccl4+
436	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
437	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
438	CF₃I	trifluoroiodomethane	cf3i
439	CBrCl₃	Methane, bromotrichloro-	cbrcl3
440	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
441	GeCl₄	Germanium Tetrachloride	gecl4
442	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
443	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
444	CCl₃I	trichloroiodomethane	ccl3i
445	CFBr₃	fluorotribromomethane	cfbr3
446	CFClBrI	fluorochlorobromoiodomethane	cfclbri
447	CBr₃Cl	tribromochloromethane	cbr3cl
448	CF₂I₂	difluorodiiodomethane	cf2i2
449	CBr₄	Carbon tetrabromide	cbr4
450	CCl₂I₂	dichlorodiiodomethane	ccl2i2
451	SiBr₄	Silicon tetrabromide	sibr4
452	CBr₃I	tribromoiododmethane	cbr3i
453	GeBr₄	Germanium tetrabromide	gebr4
454	CI₄	tetraiodomethane	ci4
455	SiI₄	silicon tetraiodide	sii4
456	SeF₄	Selenium tetrafluoride	sef4
457	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
458	CHClCCHCl	1,3-dichloroallene	chclcchcl
459	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
460	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
461	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
462	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
463	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
464	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
465	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
466	C₄H₉F	1-fluorobutane	butaf1
467	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
468	XeF₄	Xenon tetrafluoride	xef4
469	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
470	C₆H₆⁺	Benzene cation	c6h6+
471	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
472	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
473	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
474	C₆H₁₂	3-methylenepentane	c760214
475	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
476	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
477	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
478	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
479	C₅H₅N	E-2,4-pentadienenitrile	bdcn
480	Li₂CO₃	Lithium Carbonate	li2co3
481	C₄H₄O₂	2(5H)-Furanone	furanone
482	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
483	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
484	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
485	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
486	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
487	CH₃CH(NH₂)COOH	Alanine	alanine
488	NH₂CH₂CH₂COOH	β–alanine	betaalanine
489	C₅H₁₀O	2-Pentanone	mpk
490	C₅H₁₂O	3-Pentanol	pentan3ol
491	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
492	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
493	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
494	C₂FCl₃	fluorotrichloroethene	c2fcl3
495	C₂Br₄	tetrabromoethene	c2br4
496	AsF₅	Arsenic pentafluoride	asf5
497	SbCl₅	Antimony pentachloride	sbcl5
498	BrF₅	bromine pentafluoride	brf5
499	IF₅	pentafluoroiodine	if5
500	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
501	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
502	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
503	C₆H₅CH₃	toluene	toluene
504	C₇H₈	cycloheptatriene	cht
505	C₇H₈	Quadricyclane	qucy
506	C₆H₇N	2-Methylpyridine	mp
507	C₆H₅O	phenoxy radical	phenoxy
508	C₅H₅NO	2(1H)-Pyridinone	c72762006
509	C₅H₅NO	2(3H)-Pyridinone	c9000048
510	C₅H₅NO	2(5H)-Pyridinone	c9000037
511	C₅H₅NO	2-Pyridinol	c109104
512	C₅H₅NO	3(2H)-Pyridinone	c9000004
513	C₅H₅NO	3(4H)-Pyridinone	c9000026
514	C₅H₅NO	3(6H)-Pyridinone	c9000015
515	C₅H₅NO	3-Pyridinol	c109002
516	C₅H₅NO	4(1H)-Pryidinone	c9000060
517	C₅H₅NO	4(3H)-Pryidinone	c9000059
518	C₅H₅NO	4-Pyridinol	c626642
519	C₆H₅OH	phenol	phenol
520	C₆H₆O	2,4-Cyclohexadienone	c24599573
521	C₆H₅SH	Benzenethiol	phsh
522	C₄H₈O₂S	Sulfolane	sulfolane
523	CH(C₂H₃)₃	trivinyl methane	tvm
524	C₆H₁₂O	hexanal	c6h12o
525	CF₃COCl	trifluoroacetyl chloride	cf3cocl
526	SeF₆	Selenium hexafluoride	sef6
527	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
528	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
529	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
530	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
531	C₆H₅Br	bromobenzene	bzbr
532	CH₃C₆H₄CH₃	meta-xylene	mxylene
533	CH₃C₆H₄CH₃	paraxylene	pxylene
534	C₈H₁₈	Octane	c8h18
535	C₆H₅CN	phenyl cyanide	phcn
536	C₄O₄^--	squarate dianion	c4o4--
537	C₄H₄N₂O₂	Uracil	uracil
538	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
539	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
540	IF₇	Iodine heptafluoride	if7
541	C₆H₄F₂	metadifluorobenzene	mdfb
542	C₆H₅NO₂	Nitrobenzene	c6h5no2
543	C₆N₄^-	tetracyanoethylene anion	tcne-
544	Fe(CO)₅	Iron pentacarbonyl	ipc
545	Fe(C₅H₅)₂	ferrocene	fecp2
546	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
547	C₁₂H₈	Acenaphthylene	acenaph
548	C₁₂H₁₀	biphenyl	biphenyl
549	C₁₄H₁₀	Phenanthrene	phenanthrene
550	C₁₈H₁₂	Tetracene	tetracene

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