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

List of which calculations are completed at B3LYP /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	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
40	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
41	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
42	BeH₂⁺	Beryllium dihydride cation
43	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
44	B	Boron atom	²P	K_h
45	B	Boron atom	⁴P	K_h
46	B^-	Boron atom anion	³P	K_h
47	B⁺	Boron atom cation	¹S	K_h
48	Al	Aluminum atom	²P	K_h
49	Al^-	Aluminum atom anion	³P	K_h
50	Al⁺	Aluminum atom cation	¹S	K_h
51	BH	Boron monohydride	¹Σ	C_∞v
52	BH	Boron monohydride	³Π	C_∞v
53	BH^-	boron monohydride anion	²Π	C_∞v
54	BH^-	boron monohydride anion	⁴Σ	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	BH₂^-	boron dihydride anion	³B₁	C_2v
61	BH₂^-	boron dihydride anion	¹A₁	C_2v
62	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
63	AlH₂	aluminum dihydride	²A₁	C_2v
64	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
65	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃^-	boron trihydride anion	²A₂^"	D_3h
68	BH₃⁺	boron trihydride cation	²E^'	D_3h
69	BH₃⁺	boron trihydride cation	²B₂	C_2v
70	BH₃⁺	boron trihydride cation		C_2v
71	AlH₃	aluminum trihydride	¹A₁^'	D_3h
72	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
73	AlH₃^-	aluminum trihydride anion		C_3v
74	AlH₃⁺	aluminum trihydride cation	²E	D_3h
75	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
76	BH₄	borohydride	²B₂	C_2v
77	BH₄^-	borohydride anion	¹A₁	T_d
78	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
79	C	Carbon atom	³P₀	K_h
80	C	Carbon atom	³P₁	K_h
81	C^-	Carbon atom anion	⁴S	K_h
82	C^-	Carbon atom anion	²D	K_h
83	C⁺	Carbon atom cation	²P	K_h
84	Si	Silicon atom	³P	K_h
85	Si	Silicon atom	¹S	K_h
86	Si^-	Silicon atom anion	⁴S	K_h
87	Si⁺	Silicon atom cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	CH	Methylidyne	⁴Σ^-	C_∞v
90	CH^-	methylidyne anion	³Σ	C_∞v
91	CH⁺	Methylidyne cation	¹Σ	C_∞v
92	SiH	Silylidyne	²Π	C_∞v
93	SiH^-	silicon monohydride anion	³Σ	C_∞v
94	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
95	CH₂	Methylene	³B₁	C_2v
96	CH₂	Methylene	³Σ_G	D_∞h
97	CH₂	Methylene	¹A₁	C_2v
98	CH₂^-	methylene anion	²B₁	C_2v
99	CH₂⁺	methylene cation	²A₁	C_2v
100	CH₂⁺	methylene cation	²Π	D_∞h
101	SiH₂	silicon dihydride	¹A₁	C_2v
102	SiH₂	silicon dihydride	³B₁	C_2v
103	SiH₂^-	silicon dihydride anion	²B₁	C_2v
104	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
105	CH₃	Methyl radical	²A₁	D_3h
106	CH₃^-	methyl anion	¹A₁	C_3v
107	CH₃⁺	methyl cation	¹A₁^'	D_3h
108	SiH₃	Silyl radical	²A₁	C_3v
109	SiH₃^-	Silyl anion	¹A₁	C_3v
110	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄⁺	Methane cation	²B₁	C_2v
117	CH₄⁺	Methane cation	²T₂	T_d
118	CH₄⁺	Methane cation	²B₂	D_2d
119	CHD₃	methane-d3	¹A₁	C_3v
120	SiH₂D₂	silane-d2
121	SiH₄	Silane	¹A₁	T_d
122	SiH₅⁺	Silane, protonated
123	N	Nitrogen atom	⁴S	K_h
124	N^-	Nitrogen atom anion	³S	K_h
125	N⁺	Nitrogen atom cation	³P	K_h
126	P	Phosphorus atom	⁴S	K_h
127	P^-	Phosphorus atom anion	³P	K_h
128	P⁺	Phosphorus atom cation	³P	K_h
129	NH	Imidogen	³Σ^-	C_∞v
130	NH	Imidogen	¹Σ⁺	C_∞v
131	NH^-	Imidogen anion	²Π	C_∞v
132	NH⁺	imidogen cation	²Π	C_∞v
133	PH	phosphorus monohydride	³Σ^-	C_∞v
134	PH	phosphorus monohydride	¹Δ	C_∞v
135	PH^-	phosphorus monohydride anion	²Π	C_∞v
136	PH⁺	phosphorus monohydride cation	²Π	C_∞v
137	ND₂	Amidogen-d2	²B₁	C_2v
138	NH₂	Amino radical	²B₁	C_2v
139	NH₂^-	amino anion	¹A₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	PH₂	Phosphino radical	²B₁	C_2v
143	PH₂^-	Phosphino anion	¹A₁	C_2v
144	PH₂⁺	Phosphino cation	¹A₁	C_2v
145	ND₃	Ammonia-d3	¹A₁	C_3v
146	NH₃	Ammonia	¹A₁	C_3v
147	NH₃^-	Ammonia anion	²A₁	C_3v
148	NH₃⁺	ammonia cation	²A₂^"	D_3h
149	PH₃	Phosphine	¹A₁	C_3v
150	PH₃⁺	Phosphine cation	²A₁	C_3v
151	NH₄	Ammonium radical
152	NH₄⁺	ammonium cation	¹A₁	T_d
153	PH₄	Phosphoranyl radical
154	PH₄⁺	phosphonium cation
155	O	Oxygen atom	³S	K_h
156	O^-	Oxygen atom anion	²P	K_h
157	O⁺	Oxygen atom cation	⁴S	K_h
158	S	Sulfur atom	³P	K_h
159	S	Sulfur atom
160	S^-	Sulfur atom anion	²P	K_h
161	S⁺	Sulfur atom cation	⁴S	K_h
162	DO	Hydroxyl-d	²Π	C_∞v
163	OH	Hydroxyl radical	²Π	C_∞v
164	OH^-	hydroxide anion	¹Σ	C_∞v
165	OH⁺	hydoxyl cation	³Σ	C_∞v
166	OH⁺	hydoxyl cation	¹Σ	C_∞v
167	DS	Mercapto-d	²Π	C_∞v
168	HS	Mercapto radical	²Π	C_∞v
169	HS^-	mercapto anion	¹Σ	C_∞v
170	HS⁺	sulfur monohydride cation	³Σ	C_∞v
171	D₂O	Deuterium oxide	¹A₁	C_2v
172	H₂O	Water	¹A₁	C_2v
173	H₂O^-	water anion	²A₁	C_2v
174	H₂O^-	water anion	²A^'	C_s
175	H₂O⁺	water cation	²B₁	C_2v
176	HDO	Water-d1	¹A₁	C_2v
177	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
178	H₂S	Hydrogen sulfide	¹A₁	C_2v
179	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
180	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
181	H₃O⁺	hydronium cation	¹A₁	C_3v
182	H₃S⁺	Sulfonium cation	¹A₁	C_3v
183	F	Fluorine atom	²P	K_h
184	F^-	Fluorine atom anion	¹S	K_h
185	F⁺	Fluorine atom cation	³S	K_h
186	F⁺	Fluorine atom cation	¹D	K_h
187	Cl	Chlorine atom	²P	K_h
188	Cl^-	Chlorine atom anion	¹S	K_h
189	Cl⁺	Chlorine atom cation	³P	K_h
190	Cl⁺	Chlorine atom cation	¹D	K_h
191	DF	Hydrofluoric acid-d	¹Σ	C_∞v
192	HF	Hydrogen fluoride	¹Σ	C_∞v
193	HF^-	hydrogen fluoride anion	²Σ	C_∞v
194	HF⁺	hydrogen fluoride cation	²Π	C_∞v
195	DCl	Hydrochloric acid-d	¹Σ	C_∞v
196	HCl	Hydrogen chloride	¹Σ	C_∞v
197	HCl^-	hydrogen chloride anion	²Σ	C_∞v
198	HCl⁺	hydrogen chloride cation	²Π	C_∞v
199	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
200	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
201	Ne	Neon atom	¹S	K_h
202	Ar	Argon atom	¹S	K_h
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 radical
272	C₂H^-	Ethynyl anion	¹Σ	C_∞v
273	C₂H⁺	Ethynyl cation	³Π	C_∞v
274	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
275	C₂H₂	Acetylene	¹Σ_g	D_∞h
276	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
277	C₂H₂⁺	acetylene cation
278	CCH₂	vinylidene	¹A₁	C_2v
279	CCH₂	vinylidene	³B₂	C_2v
280	H₂CC^-	vinylidene anion
281	HCCH^-	acetylene anion
282	HCCH^-	acetylene anion
283	Si₂H₂	disilyne
284	Si₂H₂	disilyne
285	Si₂H₂	disilyne
286	Si₂H₂	disilyne
287	CH₃Li	methyl lithium	¹A₁	C_3v
288	CH₂BH	methyleneborane	¹A₁	C_2v
289	C₂H₃	vinyl	²A^'	C_s
290	C₂H₃^-	vinyl anion	¹A^'	C_s
291	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
292	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
293	C₂H₄	Ethylene	¹A_g	D_2h
294	C₂H₄^-	Ethylene anion	²B_2g	D_2h
295	C₂H₄^-	Ethylene anion	²A_g	C_2h
296	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
297	C₂H₄⁺	Ethylene cation	²B₃	D₂
298	CH₃CH	methylmethylene	³A^"	C_s
299	CH₂SiH₂	silaethylene	¹A₁	C_2v
300	Si₂H₄	Disilene
301	Si₂H₄	Disilene
302	Si₂H₄	Disilene
303	CH₃BH₂	methylborane	¹A^'	C_s
304	C₂H₅	Ethyl radical	²A^'	C_s
305	C₂H₅^-	Ethyl anion	¹A^'	C_s
306	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
307	C₂H₆	Ethane	¹A_1g	D_3d
308	C₂H₆	Ethane	¹A₁^'	D_3h
309	C₂H₆⁺	ethane cation	²B_g	C_2h
310	C₂H₆⁺	ethane cation	²A_g	C_i
311	CH₃SiH₃	methyl silane	¹A₁	C₃
312	Si₂H₆	disilane	¹E_u	D_3d
313	C₂H₇⁺	Ethane, protonated	¹A	C₂
314	LiN	Lithium Nitride	³Σ	C_∞v
315	LiN	Lithium Nitride	¹Σ	C_∞v
316	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
317	LiP	Lithium monophosphide
318	LiP	Lithium monophosphide
319	BeN	Beryllium mononitride	⁴Σ	C_∞v
320	BeN	Beryllium mononitride	²Π	C_∞v
321	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
322	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
323	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
324	MgN	Magnesium Nitride
325	MgN	Magnesium Nitride
326	BN^-	boron nitride anion	²Σ	C_∞v
327	AlN^-	aluminum mononitride anion	²Σ	C_∞v
328	AlN⁺	aluminum mononitride cation	²Π	C_∞v
329	BP	Boron monophosphide	³Π	C_∞v
330	BP	Boron monophosphide	¹Σ	C_∞v
331	AlP	Aluminum monophosphide	³Σ	C_∞v
332	AlP	Aluminum monophosphide	³Π	C_∞v
333	AlP	Aluminum monophosphide	¹Σ	C_∞v
334	BN	boron nitride	³Π	C_∞v
335	BN	boron nitride	¹Σ	C_∞v
336	BN⁺	boron nitride cation	²Π	C_∞v
337	AlN	Aluminum nitride	³Π_i	C_∞v
338	AlN	Aluminum nitride	¹Σ	C_∞v
339	CN	Cyano radical	²Σ	C_∞v
340	CN^-	cyanide anion	¹Σ	C_∞v
341	CN⁺	Cyano cation	¹Σ	C_∞v
342	CP	Carbon monophosphide	²Σ	C_∞v
343	CP^-	carbon monophosphide anion	¹Σ	C_∞v
344	CP⁺	carbon monophosphide cation	³Σ	C_∞v
345	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
346	SiN^-	silicon mononitride anion	¹Σ	C_∞v
347	SiN⁺	silicon mononitride cation	³Π	C_∞v
348	SiP	Silicon monophosphide	²Π	C_∞v
349	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
350	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
351	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
352	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
353	N₂	Nitrogen diatomic
354	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
355	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
356	PN	Phosphorus mononitride	¹Σ	C_∞v
357	PN^-	phosphorus nitride anion	²Π	C_∞v
358	PN⁺	phosphorus nitride cation	²Π	C_∞v
359	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
360	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
361	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
362	HNB	hydrogen nitrogen boron	²Σ	C_∞v
363	HNC	hydrogen isocyanide	¹Σ	C_∞v
364	HCN	Hydrogen cyanide	¹Σ	C_∞v
365	HCN^-	Hydrogen cyanide anion	²A^'	C_s
366	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
367	HNC⁺	hydrogen isocyanide cation
368	HCP	Phosphaethyne	¹Σ	C_∞v
369	HCP⁺	Phosphaethyne cation
370	NNH	Dinitrogen monohydride	²A^'	C_s
371	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
372	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
373	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
374	LiNH₂	lithium amide
375	HBNH	Boranimine	¹Σ	C_∞v
376	CNH₂	Aminomethylidyne radical	²B₂	C_2v
377	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
378	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
379	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
380	HCNH	methyleneazane	²A^'	CS cis
381	HCNH	methyleneazane	²A^'	CS trans
382	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
383	H₂NN	Isodiazene
384	N₂H₂	(E)-diazene	¹A_g	C_2h
385	N₂H₂	(Z)-Diazene	¹A₁	C_2v
386	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
387	CH₂NH	Methanimine	¹A^'	C_s
388	CH₂NH⁺	Methanimine cation
389	CHNH₂	aminomethylene
390	CHNH₂⁺	Aminocarbene cation
391	CH₂PH	Phosphaethene	¹A^'	C_s
392	BH₂NH₂	Boranamine
393	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
394	N₂H₄	Hydrazine	¹A	C₂
395	N₂H₄⁺	hydrazine cation	²A_G	C_2h
396	P₂H₄	Diphosphine	¹A	C₂
397	CH₃NH₂	methyl amine	¹A^'	C_s
398	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
399	CH₃PH₂	Methyl phosphine	¹A^'	C_s
400	SiH₃NH₂	Silane, amino
401	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
402	BH₃PH₃	borane phosphine
403	BH₃NH₃	borane ammonia	¹A₁	C_3v
404	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
405	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
406	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
407	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
408	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
409	N₂H₇⁺	ammonia ammonium dimer
410	LiO	lithium oxide	²Σ	C_∞v
411	LiO^-	lithium oxide anion	¹Σ	C_∞v
412	LiO^-	lithium oxide anion	³Σ	C_∞v
413	LiO⁺	lithium oxide cation	³Σ	C_∞v
414	LiO⁺	lithium oxide cation	¹Σ	C_∞v
415	LiS	Lithium monosulfide	²Π	C_∞v
416	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
417	NaO	sodium monoxide	²Σ	C_∞v
418	NaO^-	sodium oxide anion	¹Σ	C_∞v
419	NaO⁺	sodium oxide cation	³Σ	C_∞v
420	NaS	Sodium sulfide	²Π	C_∞v
421	BeO	beryllium oxide	¹Σ	C_∞v
422	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
423	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
424	BeS	beryllium sulfide	¹Σ	C_∞v
425	MgO	magnesium oxide	¹Σ⁺	C_∞v
426	MgO^-	magnesium oxide anion	²Σ	C_∞v
427	MgO⁺	magnesium oxide cation	²Π	C_∞v
428	MgS	magnesium sulfide	¹Σ	C_∞v
429	MgS^-	magnesium sulfide anion	²Σ	C_∞v
430	MgS⁺	magnesium sulfide cation	²Π	C_∞v
431	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
432	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
433	BO	boron monoxide	²Σ	C_∞v
434	BO^-	boron monoxide anion	¹Σ	C_∞v
435	AlO	Aluminum monoxide	²Σ	C_∞v
436	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
437	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
438	BS	boron sulfide	²Σ	C_∞v
439	BS^-	boron monosulfide anion	¹Σ	C_∞v
440	BS⁺	boron monosulfide cation	¹Σ	C_∞v
441	AlS	Aluminum sulfide	²Σ	C_∞v
442	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
443	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
444	BO⁺	boron monoxide cation	¹Σ	C_∞v
445	CO	Carbon monoxide	¹Σ	C_∞v
446	CO	Carbon monoxide	³Π	C_∞v
447	CO^-	carbon monoxide anion	²Π	C_∞v
448	CO⁺	carbon monoxide cation	²Σ	C_∞v
449	CS	carbon monosulfide	¹Σ	C_∞v
450	CS^-	carbon monosulfide anion	²Π	C_∞v
451	CS⁺	carbon monosulfide cation	²Σ	C_∞v
452	SiO	Silicon monoxide	¹Σ	C_∞v
453	SiO^-	silicon monoxide anion	²Π	C_∞v
454	SiO⁺	silicon monoxide cation	²Σ	C_∞v
455	SiS	silicon monosulfide	¹Σ	C_∞v
456	SiS^-	silicon monosulfide anion	²Π	C_∞v
457	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
458	NO	Nitric oxide	²Π	C_∞v
459	NO^-	nitric oxide anion	³Σ	C_∞v
460	NO^-	nitric oxide anion	¹Δ	C_∞v
461	NO⁺	nitric oxide cation	¹Σ	C_∞v
462	NS	Mononitrogen monosulfide	²Π	C_∞v
463	NS^-	nitrogen sulfide anion	³Σ	C_∞v
464	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
465	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
466	PO	Phosphorus monoxide	²Π	C_∞v
467	PO^-	phosphorus monoxide anion	³Σ	C_∞v
468	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
469	PS	phosphorus sulfide	²Σ	C_∞v
470	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
471	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
472	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
473	O₂	Oxygen diatomic	³Σ_g	D_∞h
474	O₂	Oxygen diatomic	¹Δ_g	D_∞h
475	O₂^-	oxygen diatomic anion	²Π	D_∞h
476	O₂^--	dioxygen dianion
477	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
478	SO	Sulfur monoxide	³Σ	C_∞v
479	SO	Sulfur monoxide	¹Σ	C_∞v
480	SO^-	sulfur monoxide anion	²Π	C_∞v
481	SO⁺	sulfur monoxide cation	²Π	C_∞v
482	S₂	Sulfur diatomic	³Σ_g	D_∞h
483	S₂	Sulfur diatomic	¹Σ	D_∞h
484	S₂^-	sulfur diatomic anion	²Π	D_∞h
485	S₂⁺	sulfur diatomic cation	²Π	D_∞h
486	LiOH	lithium hydroxide	¹Σ	C_∞v
487	NaOH	sodium hydroxide	¹Σ	C_∞v
488	BeOH	beryllium monohydroxide	²A^'	C_s
489	BeOH	beryllium monohydroxide	²Σ	C_∞v
490	MgOH	magnesium hydroxide	²A^'	C_s
491	HBO	Boron hydride oxide	¹Σ	C_∞v
492	HBS	hydrogen boron sulfide	¹Σ	C_∞v
493	COH	Hydroxymethylidyne
494	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
495	HCO	Formyl radical	²A^'	C_s
496	HCO^-	formyl anion	¹A^'	C_s
497	HCO⁺	Formyl cation	¹Σ	C_∞v
498	HCS	Thioformyl radical	²A^'	C_s
499	HCS^-	Thioformyl anion	¹A^'	C_s
500	HCS⁺	Thioformyl cation	¹Σ	C_∞v
501	HNO	Nitrosyl hydride	¹A^'	C_s
502	HNO^-	Nitrosyl hydride anion	²A^"	C_s
503	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
504	NOH	Hydroxyimidogen	³A^"	C_s
505	NOH⁺	O-protonated nitric oxide	²A^'	C_s
506	HNS	Sulfur imide	¹A^'	C_s
507	HNS^-	Sulfur imide anion	²A	C_s
508	HO₂	Hydroperoxy radical	²A^"	C_s
509	HO₂^-	Hydroperoxy anion	¹A^'	C_s
510	HO₂⁺	Hydroperoxy cation	³A^"	C_s
511	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
512	HSO⁺	Sulfur Monoxide, S-protonated
513	SOH	Sulfur Hydroxide
514	SOH⁺	Sulfur Monoxide, protonated
515	HS₂	Thiosulfeno radical	²A^"	C_s
516	H₂CO	Formaldehyde	¹A₁	C_2v
517	H₂CO^-	formaldehyde anion	²A^'	C_s
518	H₂CO^-	formaldehyde anion
519	H₂CO⁺	formaldehyde cation	²B₂	C_2v
520	HOCH	hydroxycarbene	¹A^'	CS trans
521	HOCH	hydroxycarbene	¹A^'	CS cis
522	H₂CS	Thioformaldehyde	¹A₁	C_2v
523	H₂CS^-	thioformaldehyde anion
524	H₂CS^-	thioformaldehyde anion
525	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
526	H₂NO	nitroxide	²B₁	C_2v
527	H₂NO	nitroxide	²A^'	C_s
528	H₂O₂	Hydrogen peroxide	¹A	C₂
529	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
530	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
531	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
532	H₂OO	water oxide
533	HOSH	hydrogen thioperoxide
534	H₂S₂	Disulfane	¹A	C₂
535	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
536	CH₂OH	Hydroxymethyl radical	²A	C₁
537	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
538	CH₃O	Methoxy radical	²A^'	C₁
539	CH₃O^-	methoxy anion	¹A₁	C_3v
540	CH₃O⁺	Methoxy cation	³A₁	C_3v
541	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
542	NH₂OH	hydroxylamine	¹A^'	C_s
543	NH₂OH⁺	Hydroxylamine cation
544	NH₃O	Ammonia Oxide	¹A₁	C_3v
545	H₂POH	Phosphinous acid	¹A₁^'	CS trans
546	H₂POH	Phosphinous acid	¹A₁^'	CS cis
547	H₃PO	Phosphine oxide	¹A₁	C_3v
548	NH₂SH	Thiohydroxylamine
549	NH₂SH	Thiohydroxylamine
550	NH₃S	sulfidoazane
551	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
552	CH₃OH	Methyl alcohol	¹A^'	C_s
553	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
554	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
555	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
556	CH₃OH⁺	Methyl alcohol cation	²A	C₁
557	CH₃SH	Methanethiol	¹A^'	C_s
558	CH₃SH⁺	Methanethiol cation	²A^"	C_s
559	SiH₃OH	silanol
560	NH₂OH₂⁺	protonated hydroxylamine
561	NH₃OH⁺	N-protonated hydroxylamine
562	H₂OH₂O	water dimer	¹A^'	C_s
563	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
564	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
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 anion	²Σ	C_∞v
651	ClF⁺	clorine monofluoride cation	²Π	C_∞v
652	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
653	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
654	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
655	HCF	Fluoromethylene	¹A^'	C_s
656	HCF	Fluoromethylene	³A^"	C_s
657	HCCl	Chloromethylene	¹A^'	C_s
658	HCCl	Chloromethylene	³A^"	C_s
659	HSiF	fluorosilylene
660	HSiCl	Chlorosilylene
661	HOF	Hypofluorous acid	¹A^'	C_s
662	DOCl	Hypochlorous acid-d	¹A^'	C_s
663	HOCl	hypochlorous acid	¹A^'	C_s
664	HOCl⁺	hypochlorous acid cation
665	F₂H⁺	Fluorine, protonated	¹A^'	C_s
666	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
667	ClFH⁺	Chlorine fluoride, F-protonated
668	FClH⁺	Chlorine fluoride, Cl-protonated
669	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
670	CH₂F	fluoromethyl radical	²A	C_s
671	CH₂F⁺	fluoromethyl cation
672	CH₂Cl⁺	chloromethyl cation
673	CH₂Cl	chloromethyl radical	²A^'	C_s
674	CH₂Cl	chloromethyl radical	²B₁	C_2v
675	NH₂F	monofluoroamine	¹A^'	C_s
676	NH₂Cl	chloramine	¹A^'	C_s
677	CH₃F⁺	methyl fluoride cation
678	CD₃F	methylfluoride-d3	¹A₁	C_3v
679	CH₃F	Methyl fluoride	¹A₁	C_3v
680	CD₃Cl	methyl chloride d3	¹A₁	C_3v
681	CH₃Cl	Methyl chloride	¹A₁	C_3v
682	CH₃Cl⁺	Methyl chloride cation
683	SiH₃F	monofluorosilane	¹A₁	C_3v
684	SiH₃Cl	chlorosilane	¹A₁	C₁
685	GeH₃Cl	monochlorogermane
686	NH₃Cl⁺	protonated monochloroammonia
687	CH₃ClH⁺	methyl chloride, protonated
688	NH₄Cl	Ammonium chloride
689	Li₃	Lithium trimer	²B₂	C_2v
690	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
691	C₃	carbon trimer	¹Σ_g	D_∞h
692	C₃	carbon trimer	¹A₁	C_2v
693	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
694	SiC₂	Silicon dicarbide
695	C₃H₃	cyclopropenyl radical	²A^'	C_s
696	C₃H₃	Propargyl radical	²B₁	C_s
697	C₃H₃^-	Propargyl anion	¹A^'	C_s
698	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
699	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
700	C₃H₄	cyclopropene	¹A₁	C_2v
701	CH₂CCH₂	allene	¹A₁	D_2d
702	CH₃CCH	propyne	¹A^'	C_3v
703	C₃H₅	Allyl radical	²A₂	C_2v
704	C₃H₅⁺	Allyl cation	¹A₁	C_2v
705	CH₃CHCH	1-propenyl radical	²A^'	C_s
706	C₃H₆	Cyclopropane	¹A₁^'	D_3h
707	CH₂CHCH₃	Propene	¹A^'	C_s
708	C₃H₇	n-Propyl radical	²A^"	C₁
709	C₃H₇⁺	cyclopropane, protonated
710	CH₃CHCH₃	Isopropyl radical	²A	C₂
711	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
712	C₃H₈	Propane	¹A₁	C_2v
713	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
714	Si₃H₈	trisilane
715	LiCN	lithium cyanide	¹Σ	C*V LiCN
716	LiCN	lithium cyanide	¹A^'	C_s
717	LiCN	lithium cyanide	¹Σ	C*V LiNC
718	NaCN	Sodium Cyanide	¹Σ	C_∞v
719	NaCN	Sodium Cyanide	¹A	C_s
720	NaCN	Sodium Cyanide	¹Σ	C_∞v
721	AlCN	Aluminum monocyanide
722	AlNC	Aluminum isocyanide
723	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
724	CNN	Diazocarbene
725	NCN	Cyanoimidogen	³Σ_g	D_∞h
726	NCN	Cyanoimidogen	¹Σ_g	D_∞h
727	N₃	azide radical	²Π_g	D_∞h
728	N₃^-	azide anion	¹Σ_G	D_∞h
729	N₃⁺	azide cation	³Σ_g	D_∞h
730	N₃⁺	azide cation	³Σ	C_∞v
731	HCCN	cyanomethylene	³A^"	C_s
732	HCCN	cyanomethylene	³Σ	C_∞v
733	HCCN	cyanomethylene
734	HN₃	hydrogen azide	¹A^'	C_s
735	HN₃⁺	Hydrazoic acid cation
736	HNCNH	diiminomethane	¹A	C₂
737	CH₂N₂	diazirine	¹A₁	C_2v
738	CH₂NN	diazomethane	¹A₁	C_2v
739	NH₂CN	cyanamide	¹A^'	C_s
740	NH₂CN	cyanamide	¹A₁	C_2v
741	HNNNH⁺	1,2-Triazadienium
742	NH₂NN⁺	hydrazoic acid, protonated
743	CH₃CN	Acetonitrile	¹A₁	C_3v
744	CH₃CN^-	acetonitrile anion	²E	C_3v
745	CH₃CN^-	acetonitrile anion	²A^'	C_s
746	CH₃CN⁺	Acetonitrile cation	²E	C_3v
747	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
748	CH₃NC	methyl isocyanide	¹A₁	C_3v
749	CHNCH₂	2H-Azirine
750	CHNHCH	1H-Azirine
751	H₂CCNH	Ethenimine
752	H₂CNCH	methyleneaminomethylene
753	HCCNH₂	Ethynamine
754	HCNCH₂⁺	2H-Azirine cation
755	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
756	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
757	NH₂CNH⁺	cyanamide, cn protonated
758	NH₃CN⁺	cyanamide, amine protonated
759	CH₂CHNH	vinylazine	²A^"	CS cis
760	CH₂CHNH	vinylazine	²A^"	CS trans
761	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
762	NHCHNH₂	aminomethanimine	¹A	C₁
763	C₂H₅N	Aziridine	¹A^'	C₁
764	CH₂CHNH₂	aminoethene	¹A	C₁
765	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
766	CH₃CHNH	ethanimine	¹A^'	CS NH up
767	CH₃CHNH	ethanimine	¹A^'	CS NH down
768	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
769	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
770	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
771	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
772	CH₃CH₂NH₂	Ethylamine
773	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
774	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
775	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
776	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
777	Li₂O	dilithium oxide	¹Σ_g	D_∞h
778	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
779	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
780	Li₂S	dilithium sulfide	¹A₁	C_2v
781	Na₂O	disodium monoxide	¹Σ_g	Linear
782	Na₂O	disodium monoxide	¹A₁	C_2v
783	Na₂S	Sodium sulfide
784	Na₂S	Sodium sulfide
785	LiO₂	Lithium dioxide
786	NaO₂	Sodium superoxide
787	CCO	Dicarbon monoxide	³Σ	C_∞v
788	CCO	Dicarbon monoxide	¹Π	C_∞v
789	CNO^-	fulminate	¹Σ	C_∞v
790	NCO	isocyanato radical	²Π	C_∞v
791	NCO^-	cyanate	¹Σ	C_∞v
792	SCN	thiocyanato radical	²Π	C_∞v
793	SCN^-	thiocyanide anion	¹Σ	C_∞v
794	BO₂	Boron dioxide	²A^'	D_∞h
795	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
796	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
797	N₂O	Nitrous oxide	¹Σ	C_∞v
798	N₂O^-	Nitrous oxide anion	²A^'	C_s
799	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
800	NNS	Nitrogen sulfide	¹Σ	C_∞v
801	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
802	CO₂	Carbon dioxide	¹Σ_g	D_∞h
803	CO₂^-	Carbon dioxide anion	²A₁	C_2v
804	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
805	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
806	OCS	Carbonyl sulfide	¹Σ	C_∞v
807	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
808	SiO₂	silicon dioxide	¹Σ_g	D_∞h
809	CS₂	Carbon disulfide	¹Σ_g	D_∞h
810	CS₂^-	Carbon disulfide anion	²A₁	C_2v
811	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
812	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
813	NO₂	Nitrogen dioxide	²A₁	C_2v
814	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
815	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
816	NSO	sulfinyl amidogen
817	PO₂	Phosphorus dioxide	²A₁	C_2v
818	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
819	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
820	SNO	Nitrogen oxide sulfide
821	O₃	Ozone	¹A₁	C_s
822	O₃^-	Ozone anion	²B₁	C_2v
823	O₃⁺	Ozone cation	²A₁	C_2v
824	SO₂	Sulfur dioxide	¹A₁	C_2v
825	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
826	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
827	SSO	Disulfur monoxide	¹A^'	C_s
828	S₃	Sulfur trimer	¹A₁	C_2v
829	S₃	Sulfur trimer
830	S₃^-	Sulfur trimer anion	²B₁	C_2v
831	S₃⁺	Sulfur trimer cation	²B₂	C_2v
832	HCCO	ketenyl radical	²Π	C_∞v
833	HCCO	ketenyl radical	²A^"	C_s
834	HCNO	fulminic acid	¹Σ	C_∞v
835	HCNO	fulminic acid	¹A^'	C_s
836	HNCO	Isocyanic acid	¹A^'	C_s
837	HOCN	cyanic acid	¹A^'	C_s
838	HNCS	Isothiocyanic acid
839	HNCS	Isothiocyanic acid
840	HSCN	thiocyanic acid	¹A^'	C_s
841	HCO₂^-	formate anion	¹A₁	C_2v
842	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
843	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
844	HCOO	formate neutral radical	²A^'	C_s
845	HOCO	Hydrocarboxyl radical	¹A^'	cis
846	HOCO	Hydrocarboxyl radical	¹A^'	trans
847	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
848	HNO₂	Nitrous acid	¹A^'	C_s
849	HNO₂⁺	nitrous acid cation	²A^'	C_s
850	O₃H⁺	protonated ozone	¹A^'	C_s
851	O₃H⁺	protonated ozone
852	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
853	C₂H₂O	Oxirene	¹A₁	C_2v
854	CH₂CO	Ketene	¹A₁	C_2v
855	CH₂CO⁺	Ketene cation	²B₁	C_2v
856	HCCOH	ethynol	¹A^'	C_s
857	CH₂CS	Thioketene
858	Be(OH)₂	Beryllium hydroxide
859	Be(OH)₂	Beryllium hydroxide
860	Be(OH)₂	Beryllium hydroxide
861	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
862	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
863	NH₂NO	Nitrosamide	¹A	C₁
864	CH₂O₂	Dioxirane	¹A₁	C_2v
865	H₂COO	Dioxymethyl radical	²A^'	C_s
866	H₂COO⁺	dioxymethyl cation	²A^'	C_s
867	HCOOH	Formic acid	¹A^'	C_s
868	HCOOH	Formic acid
869	H₂O₃	Hydrogen trioxide	¹A	C₂
870	HSSSH	trisulfane	¹A	C₂
871	HSSSH	trisulfane	¹A^'	C_s
872	NaOCH₃	Sodium methoxide	¹A₁	C_3v
873	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
874	BH₃CO	Borane carbonyl	¹A₁	C_3v
875	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
876	CH₂CHO	Vinyloxy radical	²A^"	C_s
877	CH₂COH⁺	ketene, protonated
878	CH₃CO	Acetyl radical	²A^'	C_s
879	CH₃CO⁺	acetyl cation	¹A₁	C_3v
880	CH₂NOH	formaldoxime	¹A^'	C_s
881	CH₃NO	nitrosomethane	¹A^'	C_s
882	CHONH₂	formamide	¹A^'	Planar
883	CHONH₂	formamide	¹A	Non-Planar
884	CNOH₃	1,2-oxaziridine	¹A	C₁
885	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
886	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
887	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
888	CHSNH₂	thioformamide
889	NHCHSH	Methanimidothioic acid
890	CH₂OOH	CH2OOH radical	²A	C₁
891	CH₃OO	methylperoxy radical	²A^"	C_s
892	CH₃OO^-	methylperoxy anion	¹A^'	C_s
893	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
894	C₂H₄O	Ethylene oxide	¹A₁	C_2v
895	C₂H₄O⁺	ethylene oxide cation
896	CH₂CHOH	ethenol	¹A^'	C_s
897	CH₃CHO	Acetaldehyde	¹A^'	C_s
898	CH₃CHO⁺	acetaldehyde cation
899	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
900	C₂H₄S	Thiirane	¹A₁	C_2v
901	CH₂CHSH	Ethenethiol
902	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
903	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
904	NH₂CHOH⁺	Formamide, O-protonated
905	CH₂(OH)₂	methanediol	¹A	C₂
906	CH₃OOH	Methyl peroxide	¹A	C₁
907	CH₃SSH	Hydrogen methyl disulfide
908	HSCH₂SH	Methanedithiol
909	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
910	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
911	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
912	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
913	CH₃CH₂O	Ethoxy radical	²A^'	C_s
914	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
915	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
916	CH₃OCH₂	methoxymethyl radical	²A	C₁
917	NH₂CH₂OH	aminomethanol
918	CH₃CH₂OH	Ethanol	¹A^'	C_s
919	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
920	CH₃CH₂SH	ethanethiol	¹A^'	C_s
921	CH₃CH₂SH	ethanethiol	¹A	C₁
922	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
923	CH₃SCH₃⁺	dimethyl sulfide cation
924	H₂OCH₃OH	water methanol dimer	¹A	C₁
925	CNF	iso cyanogen fluoride	¹Σ	C_∞v
926	FCN	Cyanogen fluoride	¹Σ	C_∞v
927	ClCN	chlorocyanogen	¹Σ	C_∞v
928	FBO	Boron monofluoride monoxide
929	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
930	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
931	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
932	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
933	FCO	Carbonyl fluoride	²A^'	C_s
934	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
935	ClCO	carbonyl monochloride	²A^'	C_s
936	BF₂	Boron difluoride radical	²A₁	C_2v
937	FNO	Nitrosyl fluoride	¹A^'	C_s
938	ClNO	Nitrosyl chloride	¹A^'	C_s
939	FNS	Thionitrosyl fluoride	¹A^'	C_s
940	FSN	Thiazyl fluoride	¹A^'	C_s
941	OPCl	Phosphorus oxychloride
942	CF₂	Difluoromethylene	¹A₁	D_∞h
943	CF₂	Difluoromethylene	³B₁	C_2v
944	CF₂^-	Difluoromethylene anion	²B₁	C_2v
945	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
946	CFCl	chlorofluoromethylene	¹A^'	C_s
947	SiF₂	Silicon difluoride	¹A₁	C_2v
948	SiF₂	Silicon difluoride	³B₁	C_2v
949	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
950	CCl₂	dichloromethylene	¹A₁	C_2v
951	CCl₂^-	dichloromethylene anion	²B₁	C_2v
952	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
953	SiCl₂	Dichlorosilylene	¹A₁	C_2v
954	FOO⁺	Fluorine dioxide cation
955	ClOO	chloroperoxy radical	²A^"	C_s
956	ClOO⁺	chloroperoxy cation	¹A^'	C_s
957	OClO	Chlorine dioxide	²B₁	D_∞h
958	OClO^-	Chlorine dioxide anion	¹A^'	C_s
959	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
960	ClSO	Sulfur chloride oxide	²A^"	C_s
961	ClS₂	Sulfur chloride	²A^"	C_s
962	NF₂	Difluoroamino radical	²B₁	C_2v
963	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
964	PF₂	Phosphorus difluoride
965	PF₂⁺	Phosphorus difluoride cation
966	FClO	chlorosyl fluoride	¹A^'	C_s
967	F₂O	Difluorine monoxide	¹A₁	C_2v
968	ClOF	Chlorine hypofluorite	¹A^'	C_s
969	SF₂	sulfur difluoride	¹A₁	C_2v
970	SF₂^-	sulfur difluoride anion	²A^'	C_s
971	SF₂^-	sulfur difluoride anion	²Π	D_∞h
972	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
973	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
974	SCl₂	Sulfur dichloride	¹A₁	C_2v
975	F₃^-	trifluoride anion	¹Σ_g	D_∞h
976	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
977	SFCl	Sulfur chloride fluoride
978	HCCF	Fluoroacetylene	¹Σ	C_∞v
979	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
980	HCCCl	Chloroacetylene	¹Σ	C_∞v
981	HFCO	formyl fluoride	¹A^'	C_s
982	HFCO⁺	formyl fluoride cation	²A^'	C_s
983	COHCl	Formyl chloride	¹A^'	C_s
984	BHF₂	Difluoroborane	¹A₁	C_2v
985	BHCl₂	Borane, dichloro-	¹A₁	C_2v
986	CHCl₂	dichloromethyl radical	²B₁	C_2v
987	CHCl₂	dichloromethyl radical	²A^'	C_s
988	CHF₂	difluoromethyl radical	²A	C_s
989	CHF₂⁺	difluoromethyl cation
990	CHFCl	Chlorofluoromethyl radical
991	CHFCl⁺	Chlorofluoromethyl cation
992	CHCl₂⁺	dichloromethyl cation
993	HOClO	Chlorous acid	¹A	C₁
994	NHF₂	difluoramine
995	NHCl₂	dichloroamine
996	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
997	CH₂FCl	fluorochloromethane	¹A^'	C_s
998	SiH₂F₂	difluorosilane
999	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1000	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1001	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1002	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1003	CH₂FOH	fluoromethanol
1004	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1005	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1006	CHClCH₃	1-chloroethyl radical	²A	C₁
1007	C₂H₅F	fluoroethane	¹A^'	C_s
1008	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1009	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1010	C₄	Carbon tetramer	³Σ_g	D_∞h
1011	C₄	Carbon tetramer
1012	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1013	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1014	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1015	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1016	C₄H₄	cyclobutadiene	¹A_g	D_2h
1017	C₄H₄	Tetrahedrane
1018	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1019	C₄H₆	1-Methylcyclopropene	¹A	C₁
1020	C₄H₆	Cyclobutene	¹A₁	C_2v
1021	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1022	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1023	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1024	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1025	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1026	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1027	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1028	C₄H₈	methylcyclopropane	¹A^'	C_s
1029	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1030	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1031	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1032	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1033	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1034	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1035	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1036	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1037	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1038	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1039	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1040	Li₃N	trilithium nitride	¹A^'	D_3h
1041	Li₃N	trilithium nitride	¹A₁	C_3v
1042	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1043	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1044	P₄	Phosphorus tetramer	¹A₁	T_d
1045	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1046	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1047	H₂CNCN	cyanamide, methylene
1048	HNCCNH	Ethenediimine
1049	C₃H₃N	acrylonitrile	¹A^'	C_s
1050	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1051	CH₃N₃	methyl azide	¹A^'	C_s
1052	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1053	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1054	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1055	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1056	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1057	CH₅N₃	Guanidine	¹A	C₁
1058	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1059	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1060	H₂NCHCHNH₂	diaminoethylene
1061	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1062	CH₆N₃⁺	guanidinium	¹A₁	D₃
1063	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1064	CH₇N₃	triaminomethane
1065	C₄H₈	cyclobutane	¹A₁	D_2d
1066	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1067	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1068	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1069	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1070	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1071	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1072	N(SiH₃)₃	trisilylamine
1073	(CH₃)₃NH⁺	protonated trimethyl amine
1074	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1075	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1076	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1077	ONNO	NO dimer	¹A_g	trans C2H
1078	ONNO	NO dimer	¹A₁	cis C2V
1079	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1080	CO₃	Carbon trioxide	¹A₁	C_2v
1081	CO₃^--	carbonate	¹A₁^'	D_3h
1082	CS₃^--	Carbonotrithioate
1083	NO₃	Nitrogen trioxide	²B₂	one short, two long
1084	NO₃^-	nitrate anion	¹A₁^'	D_3h
1085	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1086	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1087	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1088	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1089	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1090	SO₃^--	Sulfate dianion
1091	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1092	S₄	Sulfur tetramer
1093	S₄	Sulfur tetramer
1094	S₄	Sulfur tetramer
1095	HCO₃^-	bicarbonate anion
1096	HNO₃	Nitric acid	¹A^'	C_s
1097	HSO₃	Hydroxysulfonyl radical	²A	C₁
1098	NH₂NO₂	nitramide	¹A^'	C_s
1099	C₃H₂O	Propadienal
1100	C₃H₂O	Propadienal
1101	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1102	H₂CO₃	Carbonic acid	¹A₁	C_2v
1103	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1104	H₂SO₃	Sulfurous acid	¹A^'	C_s
1105	C₂H₃NO	Nitrosoethylene
1106	CH₃NCO	methylisocyante
1107	HOCH₂CN	cyanomethanol
1108	CH₃COO^-	acetate anion	¹A^'	eclipsed
1109	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1110	CH₃ONO	Methyl nitrite	¹A^'	C₁
1111	NH₂COOH	Carbamic acid	¹A^'	C_s
1112	NH₂COOH	Carbamic acid	¹A	C₁
1113	H₃BO₃	Boric acid	¹A^'	C_3h
1114	H₃AlO₃	Aluminum hydroxide
1115	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1116	C₃H₄O	allenol	¹A^'	C_s
1117	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1118	CH₂CHCHO	Acrolein	¹A^'	C_s
1119	CH₂CHCHO	Acrolein
1120	NH₂CONH₂	Urea	¹A	C₂
1121	NH₂CONH₂	Urea	¹A^'	C_s
1122	NH₂CONH₂	Urea	¹A₁	C_2v
1123	NH₂CSNH₂	Thiourea	¹A	C₂
1124	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1125	CH₃COOH	Acetic acid	¹A^'	C_s
1126	CH₃OCHO	methyl formate	¹A^'	C_s
1127	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1128	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1129	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1130	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1131	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1132	CH₂C(OH)NH₂	1-amino vinyl alchohol
1133	CH₃C(OH)=NH	Ethaninidic acid
1134	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1135	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1136	CH₃CONH₂	Acetamide	¹A^'	C₁
1137	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1138	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1139	CH₃CSNH₂	Ethanethioamide
1140	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1141	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1142	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1143	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1144	C₃H₅OH	Cyclopropanol	¹A	C₁
1145	C₃H₆O	2-Propen-1-ol	¹A	C₁
1146	C₃H₆O	Acetone enol	¹A^'	C_s
1147	C₃H₆O	Oxetane	¹A₁	C_2v
1148	C₃H₆O	Oxetane	¹A^'	C_s
1149	C₃H₆O	Propylene oxide	¹A	C₁
1150	CH₃CH₂CHO	Propanal	¹A^'	C_s
1151	CH₃COCH₃	Acetone	¹A₁	C_2v
1152	CH₃COCH₃^-	acetone anion	²A^'	C_s
1153	C₃H₆S	Thietane	¹A^'	C_s
1154	C₃H₆S	Thiirane, methyl-	¹A	C₁
1155	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1156	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1157	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1158	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1159	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1160	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1161	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1162	C₃H₇OH	1-Propanol	¹A^'	C_s
1163	C₃H₇OH	1-Propanol
1164	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1165	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1166	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1167	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1168	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1169	Li₂F₂	Lithium fluoride dimer
1170	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1171	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1172	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1173	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1174	FNO₂	Nitryl fluoride	¹A₁	C_2v
1175	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1176	ClNO₂	Nitryl chloride	¹A₁	C_2v
1177	ClONO	chlorine nitrite	¹A^'	CS cis
1178	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1179	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1180	CF₂O	Carbonic difluoride	¹A₁	C_2v
1181	CF₂O⁺	Carbonic difluoride cation
1182	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1183	CCl₂O	Phosgene	¹A₁	C_2v
1184	Cl₂CS	Thiophosgene	¹A₁	C_2v
1185	BF₃	Borane, trifluoro-	¹A^'	D_3h
1186	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1187	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1188	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1189	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1190	BF₃⁺	boron trifluoride cation
1191	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1192	BClF₂	Chlorodifluoroborane
1193	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1194	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1195	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1196	BCl₃⁺	Boron Trichloride cation
1197	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1198	ClO₃^-	chlorate anion	¹A₁	C_3v
1199	CF₃	Trifluoromethyl radical	²A₁	C_3v
1200	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1201	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1202	CF₂Cl	difluorochloromethyl radical
1203	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1204	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1205	CFCl₂	dichlorofluoromethyl radical
1206	CCl₃	Trichloromethyl radical	²A₁	C₃
1207	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1208	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1209	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1210	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1211	FOOF	Perfluoroperoxide	¹A	C₂
1212	ClO₂F	Chloryl fluoride	¹A^'	C_s
1213	F₂SO	Thionyl Fluoride	¹A^'	C_s
1214	ClOOCl	Dichlorine dioxide	¹A	C₂
1215	FSSF	Difluorodisulfane	¹A	C₂
1216	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1217	SOCl₂	thionyl chloride	¹A^'	C_s
1218	SSCl₂	Thiothionyl chloride
1219	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1220	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1221	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1222	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1223	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1224	NCl₃	nitrogen trichloride	¹A₁	C_3v
1225	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1226	ClSSCl	Disulfur dichloride	¹A	C₂
1227	SF₃	Sulfur trifluoride	²A^'	C_s
1228	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1229	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1230	HClO₃	Chloric Acid	¹A^'	C_s
1231	HClO₃	Chloric Acid	¹A	C₁
1232	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1233	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1234	SiHF₃	trifluorosilane
1235	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1236	CDCl₃	trichloromethane-d	¹A₁	C_3v
1237	CHCl₃	Chloroform	¹A₁	C_3v
1238	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1239	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1240	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1241	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1242	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1243	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1244	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1245	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1246	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1247	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1248	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1249	CH₃COF	Acetyl fluoride	¹A^'	NULL
1250	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1251	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1252	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1253	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1254	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1255	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1256	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1257	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1258	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1259	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1260	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1261	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1262	CH₂CHCH₂F	Allyl Fluoride
1263	CH₂CHCH₂F	Allyl Fluoride
1264	CH₃CHCHF	trans-1-Fluoro-1-propene
1265	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1266	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1267	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1268	CH₂FCH₂OH	2-fluoroethanol
1269	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1270	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1271	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1272	CH₂FCH₂CH₃	1-Fluoropropane
1273	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1274	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1275	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1276	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1277	B₅H₉	pentaborane9
1278	C₅H₄	pentatetraene
1279	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1280	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1281	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1282	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1283	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1284	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1285	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1286	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1287	C₅H₆	Propellane	¹A₁	D_3h
1288	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1289	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1290	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1291	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1292	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1293	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1294	C₅H₈	1,4-Pentadiene	¹A	C₂
1295	C₅H₈	1-pentyne	¹A^'	C_s
1296	C₅H₈	2,3-Pentadiene	¹A	C₁
1297	C₅H₈	Bicyclo[1.1.1]pentane
1298	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1299	C₅H₈	Cyclopentene	¹A^'	C_s
1300	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1301	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1302	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1303	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1304	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1305	C₅H₁₀	Cyclopentane	¹A	C₁
1306	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1307	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1308	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1309	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1310	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1311	C₅H₁₂	Pentane	¹A₁	C_2v
1312	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1313	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1314	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1315	C₃H₂N₂	Malononitrile	¹A₁	C_s
1316	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1317	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1318	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1319	C₄H₄N	pyrrolide radical	²A₂	C_2v
1320	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1321	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1322	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1323	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1324	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1325	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1326	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1327	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1328	C₄H₅N	Pyrrole	¹A₁	C_2v
1329	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1330	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1331	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1332	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1333	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1334	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1335	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1336	C₅H₈	Spiropentane	¹A₁	D_2d
1337	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1338	C₄H₉N	Pyrrolidine	¹A^'	C_s
1339	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1340	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1341	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1342	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1343	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1344	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1345	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1346	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1347	B₂O₃	diboron trioxide
1348	B₂O₃	diboron trioxide
1349	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1350	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1351	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1352	PO₄^---	phosphate	¹A₁	T_d
1353	SO₄^--	sulfate	¹A₁	T_d
1354	HOONO₂	peroxy nitric acid	¹A	C₁
1355	HSO₄^-	bisulfate anion	¹A^'	C_s
1356	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1357	CHOCOOH	oxo acetic acid	¹A^'	C_s
1358	CHOOCHO	diformyl ether
1359	H₂SO₄	Sulfuric acid	¹A	C₁
1360	C₃H₃NO	Isoxazole	¹A^'	C_s
1361	C₃H₃NO	Oxazole	¹A^'	C_s
1362	C₃H₃NS	Thiazole
1363	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1364	H₃PO₄	Phosphoric Acid	¹A	C₃
1365	C₄H₄O	Furan	¹A₁	C₂
1366	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1367	C₄H₄S	Thiophene	¹A₁	C_2v
1368	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1369	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1370	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1371	C₃H₄O₂	propanedial	¹A	C₁
1372	C₃H₄O₂	propenalol	¹A^'	C_s
1373	HOCHCCHOH	allenediol	¹A	C₂
1374	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1375	C₂H₄O₃	trioxolane124	¹A	C₂
1376	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1377	CH₂CHCONH₂	Acrylamide	¹A	C_s
1378	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1379	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1380	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1381	H₂NCH₂COOH	Glycine	¹A^'	C_s
1382	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1383	C₄H₆O	cis-2-butenal	¹A	C_s
1384	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1385	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1386	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1387	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1388	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1389	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1390	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1391	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1392	CH₂CHSCHCH₂	Divinyl sulfide
1393	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1394	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1395	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1396	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1397	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1398	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1399	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1400	C₃H₇NO	dimethylformamide	¹A^'	C_s
1401	C₃H₇NO	Propanamide	¹A^'	C₁
1402	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1403	C₄H₈O	Cyclobutanol	¹A^'	C₁
1404	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1405	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1406	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1407	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1408	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1409	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1410	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1411	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1412	C₃H₈O₂	Propylene glycol	¹A	C₁
1413	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1414	C₄H₁₀O	1-Butanol	¹A^'	C_s
1415	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1416	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1417	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1418	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1419	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1420	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1421	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1422	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1423	C₄H₉SH	1-Butanethiol
1424	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1425	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1426	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1427	FNO₃	Fluorine nitrate	¹A^'	C_s
1428	ClONO₂	Chlorine nitrate	¹A^'	C_s
1429	ClO₄^-	perchlorate anion	¹A₁	T_d
1430	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1431	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1432	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1433	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1434	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1435	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1436	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1437	CF₄	Carbon tetrafluoride	¹A₁	T_d
1438	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1439	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1440	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1441	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1442	CCl₄	Carbon tetrachloride	¹A₁	T_d
1443	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1444	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1445	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1446	SCl₄	Sulfur tetrachloride
1447	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1448	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1449	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1450	HClO₄	perchloric acid	¹A	C_s
1451	HSO₃F	Fluorosulfonic acid	¹A	C₁
1452	CF₃OH	trifluoromethanol	¹A^'	C_s
1453	CH₂ClCCCl	1,3-dichloropropyne
1454	CHCl₂CCH	3,3-dichloropropyne
1455	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1456	CHCl₂CHO	dichloroacetaldehyde
1457	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1458	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1459	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1460	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1461	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1462	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1463	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1464	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1465	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1466	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1467	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1468	CH₂FCH₂CH₂F	1,3-difluoropropane
1469	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1470	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1471	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1472	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1473	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1474	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1475	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1476	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1477	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1478	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1479	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1480	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1481	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1482	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1483	C₂H₂N₂O	Furazan
1484	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1485	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1486	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1487	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1488	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1489	C₆H₄	Benzyne	¹A₁	C_2v
1490	C₆H₅	phenyl	²A₁	C_2v
1491	C₆H₅^-	phenyl anion	¹A₁	C_2v
1492	C₆H₆	Prismane
1493	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1494	C₆H₆	Benzene	¹A_1g	D_6h
1495	C₆H₆	Benzvalene	¹A₁	C_2v
1496	C₆H₆	Dewar Benzene
1497	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1498	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1499	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1500	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1501	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1502	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1503	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1504	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1505	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1506	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1507	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1508	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1509	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1510	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1511	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1512	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1513	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1514	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1515	C₆H₁₀	1-Hexyne	¹A^'	C_s
1516	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1517	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1518	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1519	C₆H₁₀	2-Hexyne	¹A^'	C₁
1520	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1521	C₆H₁₀	cyclohexene	¹A	C₂
1522	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1523	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1524	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1525	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1526	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1527	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1528	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1529	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1530	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1531	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1532	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1533	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1534	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1535	C₆H₁₂	Cyclohexane	¹A	twist boat
1536	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1537	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1538	C₆H₁₂	hex-1-ene	¹A^'	C_s
1539	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1540	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1541	C₆H₁₄	Hexane	¹A_g	C_2h
1542	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1543	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1544	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1545	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1546	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1547	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1548	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1549	CH₃N₅	5-Aminotetrazole	¹A	C₁
1550	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1551	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1552	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1553	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1554	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1555	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1556	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1557	C₅H₅N	Pyridine	¹A₁	C_2v
1558	B₃N₃H₆	borazine	¹A₁^'	D_3h
1559	C₆H₆	Fulvene	¹A₁	C_2v
1560	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1561	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1562	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1563	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1564	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1565	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1566	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1567	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1568	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1569	C₅H₉N	Pentanenitrile	¹A^'	C_s
1570	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1571	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1572	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1573	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1574	C₅H₁₁N	Piperidine	¹A^'	NH axial
1575	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1576	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1577	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1578	C₂O₄^--	oxalate anion	¹A₁	D_2d
1579	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1580	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1581	C₃H₂O₃	vinylene carbonate
1582	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1583	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1584	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1585	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1586	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1587	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1588	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1589	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1590	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1591	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1592	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1593	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1594	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1595	C₄H₅NS	4-Methylthiazole	¹A	C₁
1596	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1597	C₅H₆O	2H-Pyran
1598	C₅H₆O	2-methylfuran	¹A^'	C_s
1599	C₅H₆O	3-Methylfuran	¹A^'	C_s
1600	C₅H₆O	Pentadienal
1601	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1602	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1603	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1604	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1605	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1606	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1607	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1608	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1609	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1610	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1611	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1612	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1613	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1614	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1615	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1616	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1617	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1618	C₄H₇NO	Methacrylamide	¹A	C₁
1619	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1620	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1621	C₃H₇ONO	Propyl nitrite	¹A	C₁
1622	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1623	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1624	NH₂COOC₂H₅	Urethane	¹A	C₁
1625	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1626	C₅H₈O	Cyclopentanone	¹A	C₂
1627	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1628	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1629	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1630	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1631	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1632	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1633	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1634	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1635	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1636	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1637	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1638	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1639	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1640	C₄H₉NO	Butanamide	¹A	C₁
1641	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1642	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1643	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1644	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1645	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1646	C₅H₁₀O	Cyclopentanol	¹A	C₁
1647	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1648	C₅H₁₀O	Pentanal	¹A^'	C₁
1649	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1650	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1651	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1652	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1653	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1654	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1655	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1656	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1657	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
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	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1711	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1712	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1713	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1714	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1715	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1716	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1717	C₄H₈O₂	Butanoic acid	¹A	C₁
1718	C₆H₅CH₂	benzyl radical	²B₁	C_s
1719	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1720	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1721	C₇H₈	Norbornadiene	¹A₁	C_2v
1722	C₇H₁₂	Norbornane	¹A₁	C_2v
1723	C₇H₁₄	cycloheptane	¹A	C₂
1724	C₇H₁₆	2-methylhexane	¹A	C₁
1725	C₇H₁₆	3-methylhexane	¹A	C₁
1726	C₇H₁₆	heptane	¹A₁	C_2v
1727	CH(CN)₃	tricyanomethane
1728	HN=C=C(CN)₂	Dicyanoketenimine
1729	C₆H₅NH₂	aniline	¹A^'	C_s
1730	C₆H₁₅N	triethylamine	¹A	C₃
1731	N₂O₅	Dinitrogen pentoxide		C₂
1732	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1733	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1734	C₅H₄O₂	furfural	¹A^'	OCCO cis
1735	C₅H₄O₂	furfural	¹A^'	OCCO trans
1736	C₆H₅O	phenoxy radical	²B₁	C_2v
1737	C₆H₅OH	phenol	¹A^'	C_s
1738	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1739	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1740	C₅H₈O₂	Acetylacetone	¹A	C₂
1741	C₇H₁₀	Norbornene
1742	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1743	C₆H₁₂O	Oxepane
1744	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1745	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1746	F₂CCCF₂	tetrafluoroallene
1747	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1748	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1749	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1750	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1751	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1752	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1753	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1754	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1755	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1756	C₈H₆	Calicene	¹A₁	C_2v
1757	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1758	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1759	C₈H₆	Pentalene	¹A_g	C_2h
1760	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1761	C₈H₈	cubane	¹A_1G	O_h
1762	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1763	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1764	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1765	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1766	C₈H₁₆	cyclooctane	¹A₁	D_4d
1767	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1768	C₈H₁₈	Octane	¹A_G	C_2h
1769	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1770	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1771	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1772	S₄N₄	Tetrasulfur tetranitride
1773	S₈	Octasulfur	¹A₁	D_4d
1774	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1775	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1776	C₆H₅OCH₃	Anisole	¹A^'	C_s
1777	C₅H₉NO₂	Proline	¹A	C₁
1778	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1779	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1780	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1781	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1782	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1783	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1784	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1785	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1786	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1787	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1788	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1789	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1790	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1791	C₆H₄Cl₂	1,4-dichlorobenzene
1792	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1793	C₉H₈	Indene	¹A^'	C_s
1794	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1795	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1796	C₉H₂₀	Nonane	¹A₁	C_2v
1797	C(CN)₄	tetracyanomethane	¹A₁	T_d
1798	C₅H₄N₄	purine	¹A	C_s
1799	C₈H₇N	Indole	¹A^'	C_s
1800	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1801	C₆H₅COOH	benzoic acid	¹A^'	C_s
1802	CH₃COC₆H₅	acetophenone	¹A	C₁
1803	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1804	C₃F₆	hexafluoropropene
1805	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1806	C₈H₁₈O	1-Octanol
1807	C₁₀H₈	Azulene	¹A₁	C_2v
1808	C₁₀H₈	naphthalene	¹A_g	D_2h
1809	C₁₀H₁₀	bullvalene
1810	C₁₀H₁₆	adamantane	¹A₁	T_d
1811	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1812	C₁₀H₂₂	Decane	¹A_G	C_2h
1813	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1814	C₄F₆	perfluorobutadiene	¹A	C₂
1815	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1816	C₃F₈	perfluoropropane	¹A₁	C_2v
1817	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1818	C₁₂H₈	biphenylene	¹A_g	D_2h
1819	C₁₂H₁₀	biphenyl	¹A	D₂
1820	C₁₂H₁₀	Heptalene	¹A	C₂
1821	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1822	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
1823	S₂F₁₀	disulphur decafluoride
1824	C₁₃H₁₀	Fluorene
1825	C₁₄H₁₀	Anthracene	¹A_g	D_2h
1826	C₁₄H₁₄	Bibenzyl	¹A	C₂
1827	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1828	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1829	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1830	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1831	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1832	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	Li⁺	Lithium atom cation	li+
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Ca	Calcium atom	ca
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	CaH	Calcium monohydride	cah
22	CaH⁺	Calcium monohydride cation	cah+
23	TiH	Titanium monohydride	tih
24	ZnH	Zinc monohydride	znh
25	ZnH⁺	Zinc, protonated	znh+
26	CaH₂	Calcium Hydride	cah2
27	ZnH₂	Zinc hydride	znh2
28	Sc	Scandium atom	sc
29	Sc⁺	Scandium cation	sc+
30	Ga	Gallium atom	ga
31	Ga^-	Gallium atom anion	ga-
32	Ga⁺	Gallium atom cation	ga+
33	ScH	Scandium monohydride	sch
34	ScH⁺	Scandium monohydride cation	sch+
35	GaH	Gallium monohydride	gah
36	GaH⁺	Gallium monohydride cation	gah+
37	ScH₃	Scandium trihydride	sch3
38	GaH₃	Gallium trihydride	gah3
39	Ti	Titanium atom	ti
40	Ti^-	Titanium atom anion	ti-
41	Ti⁺	Titanium atom cation	ti+
42	Ge	Germanium atom	ge
43	Ge^-	Germanium anion	ge-
44	Ge⁺	Germanium cation	ge+
45	Sn	Tin atom	sn
46	Sn⁺	Tin cation	sn+
47	GeH	germylidene	geh
48	GeH⁺	Germaniun monohyrdide cation	geh+
49	GeH₂	germylene	geh2
50	GeH₂^-	germylene anion	geh2-
51	GeH₃	Germyl radical	geh3
52	GeH₃⁺	germyl cation	geh3+
53	SiH₄⁺	Silane cation	sih4+
54	GeH₄	Germane	geh4
55	SnH₄	Stannane	snh4
56	V	Vanadium atom	v
57	V⁺	Vanadium atom cation	v+
58	As	Arsenic atomic	as
59	As^-	Arsenic anion	as-
60	As⁺	Arsenic cation	as+
61	Sb	Antimony atom	sb
62	AsH	Arsenic monohydride	ash
63	AsH⁺	Arsenic monohydride cation	ash+
64	SbH	Antimony monohydride	sbh
65	AsH₂	Arsenic dihydride	ash2
66	AsH₂⁺	Arsenic dihydride cation	ash2+
67	AsH₃	Arsine	ash3
68	AsH₃⁺	Arsine cation	ash3+
69	SbH₃	Stibine	sbh3
70	AsH₄⁺	Arsonium	ash4+
71	Cr	Chromium atom	cr
72	Se	Selenium atom	se
73	Se^-	Selenium atom anion	se-
74	Se⁺	Selenium atom cation	se+
75	Te	Tellurium atom	te
76	Te⁺	Tellurium atom cation	te+
77	CrH	Chromium hydride	crh
78	CrH⁺	Chromium hydride cation	crh+
79	HSe	Selenium monohydride	hse
80	HSe^-	selenium monohydride anion	hse-
81	HSe⁺	selenium monohydride cation	hse+
82	TeH	Telluryl radical	teh
83	H₂Se	Hydrogen selenide	h2se
84	H₂Se⁺	Hydrogen selenide cation	h2se+
85	H₂Te	Hydrogen Telluride	h2te
86	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
87	Mn	Manganese atom	mn
88	Br	Bromine atom	br
89	Br^-	Bromine atom anion	br-
90	Br⁺	Bromine atom cation	br+
91	I	Iodine atom	iodine
92	I^-	Iodine atom anion	iodine-
93	I⁺	Iodine atom cation	iodine+
94	HBr	hydrogen bromide	hbr
95	HBr^-	hydrogen bromide anion	hbr-
96	HBr⁺	hydrogen bromide cation	hbr+
97	HI	Hydrogen iodide	hi
98	HI⁺	Hydrogen iodide cation	hi+
99	H₂Br⁺	protonated hydrogen bromide	h2br+
100	H₂I⁺	Iodonium	h2i+
101	Ne^-	Neon atom anion	ne-
102	Ne⁺	Neon atom cation	ne+
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Kr	Krypton atom	kr
107	Kr⁺	Krypton cation	kr+
108	Xe	Xenon atom	xe
109	NeH	neon hydrogen	neh
110	NeH⁺	neon hydrogen cation	neh+
111	ArH⁺	Argon hydride cation	arh+
112	KrH⁺	Protonated Krypton	krh+
113	XeH⁺	Xenon, protonated	xeh+
114	H₂Ar	H2 Ar dimer	h2ar
115	Co	Cobalt atom	cobalt
116	Ni	Nickel atom	ni
117	LiK	Lithium Potassium	lik
118	NaK	Sodium Potassium	nak
119	NaK⁺	Sodium Potassium diatomic cation	nak+
120	K₂	Potassium diatomic	k2
121	Cu₂	Copper diatomic	cu2
122	Ca₂	Calcium diatomic	ca2
123	BGa	Boron Gallium	bga
124	AlGa	Aluminum Gallium	alga
125	Ga₂	Gallium diatomic	ga2
126	Al₂H₆	dialane	al2h6
127	Ga₂H₆	digallane	ga2h6
128	CaC	Calcium monocarbide	cac
129	GeC	Germanium monocarbide	gec
130	SiGe	Silicon Germanium	sige
131	Ge₂	Germanium diatomic	ge2
132	ZnCH₂	Zinc methylene	znch2
133	CuCH₃	monomethyl copper	cuch3
134	ZnCH₃	Zinc monomethyl	znch3
135	GeH₃CH₃	methyl germane	geh3ch3
136	GaN	Gallium mononitride	gan
137	GaP	Gallium monophosphide	gap
138	GaAs	Gallium arsenide	gaas
139	SiN	Silicon nitride	sin
140	TiN	Titanium mononitride	tin
141	AsN	Arsenic mononitride	asn
142	AsP	Arsenic monophosphide	asp
143	SbN	Antimony nitride	sbn
144	As₂	Arsenic diatomic	as2
145	KO	Potassium monoxide	ko
146	KO⁺	Potassium monoxide cation	ko+
147	CuO	Copper Monoxide	cuo
148	LiSe	Lithium monoselenide	lise
149	CaO	Calcium monoxide	cao
150	CaS	Calcium sulfide	cas
151	ZnO	zinc monoxide	zno
152	ZnS	Zinc sulfide	zns
153	ScO	Scandium monoxide	sco
154	GaO	Gallium monoxide	gao
155	GaS	Gallium monosulfide	gas
156	TiO	Titanium monoxide	tio
157	CSe	Carbon monoselenide	cse
158	CSe^-	Carbon monoselenide anion	cse-
159	CSe⁺	Carbon monoselenide cation	cse+
160	GeO	Germanium monoxide	geo
161	GeO⁺	Germanium monoxide cation	geo+
162	GeS	Germanium monosulfide	ges
163	SiSe	Silicon Monoselenide	sise
164	SiSe⁺	Silicon Monoselenide cation	sise+
165	GeSe	Germanium monoselenide	gese
166	VO	Vanadium monoxide	vo
167	AsO	Arsenic monoxide	aso
168	NSe	Nitrogen monoselenide	nse
169	AsS	Arsenic monosulfide	ass
170	PSe	Phosphorus monoselenide	pse
171	AsSe	Arsenic monoselenide	asse
172	SeO	Selenium monoxide	seo
173	SeO^-	selenium monoxide anion	seo-
174	SeO⁺	selenium monoxide cation	seo+
175	SeS	Selenium monosulfide	ses
176	SeS^-	selenium monosulfide anion	ses-
177	SeS⁺	selenium monosulfide cation	ses+
178	TeO	Tellurium monoxide	teo
179	Se₂	Selenium diatomic	se2
180	Se₂^-	selenium diatomic anion	se2-
181	Se₂⁺	selenium diatomic cation	se2+
182	Te₂	Tellurium diatomic	te2
183	KOH	Potassium hydroxide	koh
184	CaOH	Calcium monohydroxide	caoh
185	H₂CSe	Selenoformaldehyde	h2cse
186	H₂Se₂	hydrogen diselenide	h2se2
187	CH₃S	thiomethoxy	ch3s
188	CH₃SeH	Methane selenol	ch3seh
189	H₂ONH₃	Water Ammonia Dimer	h2onh3
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	BrF	Bromine monofluoride	brf
245	BrF^-	bromine fluoride anion	brf-
246	BrF⁺	bromine fluoride cation	brf+
247	BrCl^-	bromine chloride anion	brcl-
248	BrCl⁺	bromine chloride cation	brcl+
249	IF	Iodine monofluoride	if
250	Br₂	Bromine diatomic	br2
251	Br₂^-	bromine diatomic anion	br2-
252	Br₂⁺	bromine diatomic cation	br2+
253	ICl	Iodine monochloride	icl
254	IBr	Iodine monobromide	ibr
255	I₂	Iodine diatomic	i2
256	I₂⁺	Iodine diatomic cation	i2+
257	HSiBr	monobromosilylene	hsibr
258	CHBr	bromomethylene	chbr
259	HOBr	Hypobromous acid	hobr
260	HOBr⁺	Hypobromous acid cation	hobr+
261	HOI	Hypoiodous acid	hoi
262	FHF	Hydrogen difluoride	fhf
263	CH₂Br	bromomethyl radical	ch2br
264	H₂F₂	Hydrogen fluoride dimer	h2f2
265	CH₃Br	methyl bromide	ch3br
266	GeH₃F	monofluorogermane	geh3f
267	GeH₃Cl	monochlorogermane	geh3cl
268	SiH₃Br	bromosilane	sih3br
269	CH₃I	methyl iodide	ch3i
270	SiH₃I	Silyl Iodide	sih3i
271	LiNe⁺	Lithium Neon cation	line+
272	Ne₂	Neon diatomic	ne2
273	Ne₂⁺	Neon diatomic cation	ne2+
274	Ar₂	Argon diatomic	ar2
275	Ar₂⁺	Argon diatomic cation	ar2+
276	Zn(CH₃)₂	dimethyl zinc	dmz
277	KCN	Potassium cyanide	kcn
278	CuCN	Copper cyanide	cucn
279	ZnCN	Zinc monocyanide	zncn
280	ZnNC	Zinc isocyanide	znnc
281	HCNN	diazomethyl radical	hcnn
282	NH₂BHNH₂	diaminoborane	nh2bhnh2
283	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
284	TiO₂	Titanium dioxide	tio2
285	GeO₂	Germanium dioxide	geo2
286	OCSe	Carbonyl selenide	ocse
287	SCSe	Carbon sulfide selenide	scse
288	GeS₂	Germanium disulfide	ges2
289	CSe₂	Carbon diselenide	cse2
290	SCTe	Carbon sulfide Telluride	scte
291	AsO₂	Aresenic dioxide	aso2
292	SeO₂	Selenium dioxide	seo2
293	SeO₂⁺	Selenium dioxide cation	seo2+
294	TeO₂	Tellurium Dioxide	teo2
295	CS₂H⁺	Carbon disulfide, protonated	cs2h+
296	HNNO	nitrosoazane	hnno
297	CH₃CO^-	Acetyl anion	ch3co-
298	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
299	CH₃SeCH₃	dimethylselenide	dmse
300	CH₃OHH₂O	methanol water dimer	ch3ohh2o
301	CuF₂	Copper difluoride	cuf2
302	ZnF₂	Zinc difluoride	znf2
303	BrCN	Cyanogen bromide	brcn
304	ICN	Cyanogen iodide	icn
305	CaCl₂	Calcium Chloride	cacl2
306	ZnCl₂	Zinc dichloride	zncl2
307	BeBr₂	Beryllium bromide	bebr2
308	CaBr₂	Calcium dibromide	cabr2
309	CaF₂	Calcium difluoride	caf2
310	BrNO	Nitrosyl bromide	brno
311	INO	Nitrosyl iodide	ino
312	GeF₂	Germanium difluoride	gef2
313	GeCl₂	Germanium dichloride	gecl2
314	CBr₂	dibromomethylene	cbr2
315	FOO	Dioxygen monofluoride radical	foo
316	BrOO	Bromine dioxide	broo
317	OBrO	Bromine dioxide radical	obro
318	SeF₂	Selenium difluoride	sef2
319	BrOCl	Bromine hypochlorite	brocl
320	SeCl₂	Selenium Dichloride	secl2
321	SBr₂	Sulfur dibromide	sbr2
322	SeBr₂	Selenium dibromide	sebr2
323	BrOBr	Bromine oxide	brobr
324	Br₃^-	tribromide anion	br3-
325	I₃^-	triiodide	i3-
326	HCCBr	bromoacetylene	hccbr
327	COHBr	Formyl bromide	cohbr
328	CHBr₂	dibromomethyl radical	chbr2
329	CH₂BrF	Methane, bromofluoro-	ch2fbr
330	CH₂BrCl	Methane, bromochloro-	ch2clbr
331	CH₂FI	fluoroiodomethane	ch2fi
332	CH₂Br₂	dibromomethane	ch2br2
333	CH₂ClI	chloroiodomethane	ch2cli
334	CH₂BrI	bromoiodomethane	ch2bri
335	CH₂I₂	Diiodomethane	ch2i2
336	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
337	CH₂CHF⁺	fluoroethene cation	ch2chf+
338	C₂H₃Br	vinyl bromide	c2h3br
339	C₂H₃I	Vinyl iodide	c2h3i
340	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
341	C₂H₅Br	Ethyl bromide	etbr
342	C₂H₅I	Ethyl iodide	c2h5i
343	KrF₂	Krypton difluoride	krf2
344	XeF₂	Xenon difluoride	xef2
345	B(CH₃)₃	trimethylborane	bme3
346	SiH(CH₃)₃	trimethylsilane	trimsi
347	As₄	Arsenic tetramer	as4
348	C₃H₇N	Azetidine	azet
349	As(CH₃)₃	trimethyl arsine	tmas
350	Li₂O₂	dilithium dioxide	li2o2
351	Na₂O₂	disodium dioxide	na2o2
352	K₂O₂	dipotassium dioxide	k2o2
353	SeO₃	selenium trioxide	seo3
354	TeO₃	Tellurium trioxide	teo3
355	C₂H₂CO	cyclopropenone	c2h2co
356	HCCCHO	2-propynal	hcccho
357	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
358	H₂CS₃	thiocarbonic acid	h2cs3
359	C₃H₄O	2-Propyn-1-ol	c107197
360	C₃H₄O	Methylketene	c6004440
361	NH₂CONH₂⁺	Urea cation	urea+
362	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
363	HCOOHH₂O	Formic acid water dimer	hcoohh2o
364	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
365	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
366	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
367	Na₂F₂	Sodium Fluoride Dimer	na2f2
368	BrONO	Bromine nitrite	brono
369	COBr₂	Carbonic dibromide	cobr2
370	ScF₃	Scandium trifluoride	ScF3
371	GaF₃	Gallium trifluoride	gaf3
372	GaCl₃	Gallium trichloride	gacl3
373	BBr₃	Boron tribromide	bbr3
374	AlBr₃	Aluminum Bromide	albr3
375	ClO₃	Chlorine trioxide	clo3
376	BrO₃^-	Bromate anion	bro3-
377	CBr₃	tribromomethyl radical	cbr3
378	SeOCl₂	selenium oxychloride	seocl2
379	AsF₃	Arsenic trifluoride	asf3
380	SbF₃	Antimony Trifluoride	sbf3
381	AsCl₃	Arsenous trichloride	ascl3
382	SbCl₃	Antimony Trichloride	sbcl3
383	NBr₃	Nitrogen Tribromide	nbr3
384	PBr₃	Phosphorus tribromide	pbr3
385	AsBr₃	Arsenic tribromide	asbr3
386	NI₃	Nitrogen triiodide	ni3
387	PI₃	Phosphorus triiodide	pi3
388	BrF₃	Bromine trifluoride	brf3
389	IF₃	iodone trifluoride	if3
390	CHBrF₂	Methane, bromodifluoro-	chbrf2
391	CHFClBr	fluorochlorobromomethane	chfclbr
392	CHBrCl₂	Methane, bromodichloro-	chbrcl2
393	CHF₂I	difluoroiodomethane	chf2i
394	CHBr₂F	dibromofluoromethane	chbr2f
395	CHFClI	fluorochloroiodomethane	chfcli
396	CHCl₂I	dichloroiodomethane	chcl2i
397	CHClBr₂	Methane, dibromochloro-	chclbr2
398	CHBr₃	bromoform	chbr3
399	CHI₃	Iodoform	chi3
400	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
401	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
402	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
403	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
404	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
405	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
406	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
407	CH₂CFCH₃	2-fluoropropene	2fpro
408	CH₃CH₂CH₂Br	n-propyl bromide	prbr
409	CH₃CHBrCH₃	i-propyl bromide	iprbr
410	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
411	C₅H₇	1,3-pentadienyl radical	pdyl
412	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
413	C₂H₃N₃	1H-1,2,4-Triazole	c288880
414	C₄H₅N	2H-pyrrole	pyrrole2
415	C₄H₅N	3H-pyrrole	pyrrole3
416	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
417	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
418	CaCO₃	Calcium Carbonate	caco3
419	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
420	H₂SeO₄	Selenic acid	h2seo4
421	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
422	C₄H₄O⁺	Furan cation	furan+
423	C₄H₄Se	selenophene	c4h4se
424	C₄H₈O	Furan, tetrahydro-	thf
425	C₄H₁₀O⁺	1-Butanol cation	butanol1+
426	BrONO₂	Bromine nitrate	brono2
427	TiCl₄	Titanium tetrachloride	ticl4
428	TiF₄	Titanium tetrafluoride	tif4
429	CF₃Br	Bromotrifluoromethane	cf3br
430	GeF₄	Germanium tetrafluoride	gef4
431	CCl₄⁺	Carbon tetrachloride cation	ccl4+
432	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
433	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
434	CF₃I	trifluoroiodomethane	cf3i
435	CBrCl₃	Methane, bromotrichloro-	cbrcl3
436	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
437	GeCl₄	Germanium Tetrachloride	gecl4
438	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
439	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
440	CCl₃I	trichloroiodomethane	ccl3i
441	CFBr₃	fluorotribromomethane	cfbr3
442	CFClBrI	fluorochlorobromoiodomethane	cfclbri
443	CBr₃Cl	tribromochloromethane	cbr3cl
444	CF₂I₂	difluorodiiodomethane	cf2i2
445	CBr₄	Carbon tetrabromide	cbr4
446	CCl₂I₂	dichlorodiiodomethane	ccl2i2
447	SiBr₄	Silicon tetrabromide	sibr4
448	CBr₃I	tribromoiododmethane	cbr3i
449	GeBr₄	Germanium tetrabromide	gebr4
450	CI₄	tetraiodomethane	ci4
451	SiI₄	silicon tetraiodide	sii4
452	SeF₄	Selenium tetrafluoride	sef4
453	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
454	CHClCCHCl	1,3-dichloroallene	chclcchcl
455	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
456	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
457	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
458	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
459	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
460	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
461	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
462	C₄H₉F	1-fluorobutane	butaf1
463	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
464	XeF₄	Xenon tetrafluoride	xef4
465	C₆H₆	2,4-Hexadiyne	hexadiyne
466	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
467	C₆H₆⁺	Benzene cation	c6h6+
468	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
469	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
470	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
471	C₆H₁₂	3-methylenepentane	c760214
472	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
473	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
474	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
475	C₅H₅N	E-2,4-pentadienenitrile	bdcn
476	Li₂CO₃	Lithium Carbonate	li2co3
477	C₄H₄O₂	2(5H)-Furanone	furanone
478	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
479	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
480	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
481	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
482	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
483	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
484	CH₃CH(NH₂)COOH	Alanine	alanine
485	NH₂CH₂CH₂COOH	β–alanine	betaalanine
486	C₅H₁₀O	2-Pentanone	mpk
487	C₄H₁₀OS	Diethyl sulfoxide	c70291
488	C₅H₁₂O	3-Pentanol	pentan3ol
489	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
490	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
491	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
492	C₂FCl₃	fluorotrichloroethene	c2fcl3
493	C₂Br₄	tetrabromoethene	c2br4
494	AsF₅	Arsenic pentafluoride	asf5
495	SbCl₅	Antimony pentachloride	sbcl5
496	BrF₅	bromine pentafluoride	brf5
497	IF₅	pentafluoroiodine	if5
498	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
499	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
500	C₆H₅CH₃	toluene	toluene
501	C₇H₈	cycloheptatriene	cht
502	C₇H₈	Quadricyclane	qucy
503	C₆H₇N	2-Methylpyridine	mp
504	C₆H₁₃N	2-Methylpiperidine	pip2m
505	C₆H₁₃N	cyclohexanamine	cham
506	C₅H₅NO	2(1H)-Pyridinone	c72762006
507	C₅H₅NO	2(3H)-Pyridinone	c9000048
508	C₅H₅NO	2(5H)-Pyridinone	c9000037
509	C₅H₅NO	2-Pyridinol	c109104
510	C₅H₅NO	3(2H)-Pyridinone	c9000004
511	C₅H₅NO	3(4H)-Pyridinone	c9000026
512	C₅H₅NO	3(6H)-Pyridinone	c9000015
513	C₅H₅NO	3-Pyridinol	c109002
514	C₅H₅NO	4(1H)-Pryidinone	c9000060
515	C₅H₅NO	4(3H)-Pryidinone	c9000059
516	C₅H₅NO	4-Pyridinol	c626642
517	C₆H₆O	2,4-Cyclohexadienone	c24599573
518	C₆H₅SH	Benzenethiol	phsh
519	C₄H₈O₂S	Sulfolane	sulfolane
520	CH(C₂H₃)₃	trivinyl methane	tvm
521	C₆H₁₂O	hexanal	c6h12o
522	CF₃COCl	trifluoroacetyl chloride	cf3cocl
523	SeF₆	Selenium hexafluoride	sef6
524	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
525	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
526	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
527	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
528	C₆H₅Br	bromobenzene	bzbr
529	CH₃C₆H₄CH₃	meta-xylene	mxylene
530	CH₃C₆H₄CH₃	paraxylene	pxylene
531	C₄O₄^--	squarate dianion	c4o4--
532	C₄H₄N₂O₂	Uracil	uracil
533	C₆H₁₂O₂	Methyl pivalate	c598981
534	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
535	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
536	IF₇	Iodine heptafluoride	if7
537	C₆H₄F₂	metadifluorobenzene	mdfb
538	C₆H₅NO₂	Nitrobenzene	c6h5no2
539	C₆N₄^-	tetracyanoethylene anion	tcne-
540	Fe(CO)₅	Iron pentacarbonyl	ipc
541	Fe(C₅H₅)₂	ferrocene	fecp2
542	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
543	C₁₂H₈	Acenaphthylene	acenaph
544	C₁₄H₁₀	Phenanthrene	phenanthrene
545	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