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

List of which calculations are completed at B3LYP /CEP-31G*

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	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH^-	lithium hydride anion	²Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH^-	sodium hydride anion	²Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg^-	Magnesium atom anion	²P	K_h
27	Mg⁺	Magnesium atom cation	²S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	BeH^-	berylium monohydride anion	¹Σ	C_∞v
30	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
31	MgH	magnesium monohydride	²Σ	C_∞v
32	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
33	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
34	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
35	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
36	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
37	BeH₂⁺	Beryllium dihydride cation
38	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
39	B	Boron atom	²P	K_h
40	B	Boron atom	⁴P	K_h
41	B^-	Boron atom anion	³P	K_h
42	B⁺	Boron atom cation	¹S	K_h
43	Al	Aluminum atom	²P	K_h
44	Al^-	Aluminum atom anion	³P	K_h
45	Al⁺	Aluminum atom cation	¹S	K_h
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	²Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	BH⁺	boron monohydride cation	²Σ	C_∞v
51	AlH	aluminum monohydride	¹Σ	C_∞v
52	AlH^-	aluminum monohydride anion	²Π	C_∞v
53	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
54	BH₂	boron dihydride	²A₁	C_2v
55	BH₂^-	boron dihydride anion	³B₁	C_2v
56	BH₂^-	boron dihydride anion	¹A₁	C_2v
57	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
58	AlH₂	aluminum dihydride	²A₁	C_2v
59	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
60	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
61	BH₃	boron trihydride	¹A₁^'	D_3h
62	BH₃^-	boron trihydride anion	²A₂^"	D_3h
63	BH₃⁺	boron trihydride cation	²E^'	D_3h
64	BH₃⁺	boron trihydride cation	²B₂	C_2v
65	BH₃⁺	boron trihydride cation		C_2v
66	AlH₃	aluminum trihydride	¹A₁^'	D_3h
67	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
68	AlH₃^-	aluminum trihydride anion		C_3v
69	AlH₃⁺	aluminum trihydride cation	²E	D_3h
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	BH₄	borohydride	²B₂	C_2v
72	BH₄^-	borohydride anion	¹A₁	T_d
73	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
74	C	Carbon atom	³P₀	K_h
75	C	Carbon atom	³P₁	K_h
76	C^-	Carbon atom anion	⁴S	K_h
77	C^-	Carbon atom anion	²D	K_h
78	C⁺	Carbon atom cation	²P	K_h
79	Si	Silicon atom	³P	K_h
80	Si	Silicon atom	¹S	K_h
81	Si^-	Silicon atom anion	⁴S	K_h
82	Si⁺	Silicon atom cation	²P	K_h
83	CH	Methylidyne	²Π_1/2	C_∞v
84	CH	Methylidyne	⁴Σ^-	C_∞v
85	CH^-	methylidyne anion	³Σ	C_∞v
86	CH⁺	Methylidyne cation	¹Σ	C_∞v
87	SiH	Silylidyne	²Π	C_∞v
88	SiH^-	silicon monohydride anion	³Σ	C_∞v
89	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
90	CH₂	Methylene	³B₁	C_2v
91	CH₂	Methylene	³Σ_G	D_∞h
92	CH₂	Methylene	¹A₁	C_2v
93	CH₂^-	methylene anion	²B₁	C_2v
94	CH₂⁺	methylene cation	²A₁	C_2v
95	CH₂⁺	methylene cation	²Π	D_∞h
96	SiH₂	silicon dihydride	¹A₁	C_2v
97	SiH₂	silicon dihydride	³B₁	C_2v
98	SiH₂^-	silicon dihydride anion	²B₁	C_2v
99	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
100	CH₃	Methyl radical	²A₁	D_3h
101	CH₃^-	methyl anion	¹A₁	C_3v
102	CH₃⁺	methyl cation	¹A₁^'	D_3h
103	SiH₃	Silyl radical	²A₁	C_3v
104	SiH₃^-	Silyl anion	¹A₁	C_3v
105	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
106	CD₄	methane-d4	¹A₁	T_d
107	CH₂D₂	methane-d2	¹A₁	C_2v
108	CH₃D	methane-d	¹A₁	C_3v
109	CH₄	Methane	¹A₁	T_d
110	CH₄^-	Methane anion	²A₁	T_d
111	CH₄⁺	Methane cation	²B₁	C_2v
112	CH₄⁺	Methane cation	²T₂	T_d
113	CH₄⁺	Methane cation	²B₂	D_2d
114	CHD₃	methane-d3	¹A₁	C_3v
115	SiH₂D₂	silane-d2
116	SiH₄	Silane	¹A₁	T_d
117	SiH₅⁺	Silane, protonated
118	N	Nitrogen atom	⁴S	K_h
119	N^-	Nitrogen atom anion	³S	K_h
120	N⁺	Nitrogen atom cation	³P	K_h
121	P	Phosphorus atom	⁴S	K_h
122	P^-	Phosphorus atom anion	³P	K_h
123	P⁺	Phosphorus atom cation	³P	K_h
124	NH	Imidogen	³Σ^-	C_∞v
125	NH	Imidogen	¹Σ⁺	C_∞v
126	NH^-	Imidogen anion	²Π	C_∞v
127	NH⁺	imidogen cation	²Π	C_∞v
128	PH	phosphorus monohydride	³Σ^-	C_∞v
129	PH	phosphorus monohydride	¹Δ	C_∞v
130	PH^-	phosphorus monohydride anion	²Π	C_∞v
131	PH⁺	phosphorus monohydride cation	²Π	C_∞v
132	ND₂	Amidogen-d2	²B₁	C_2v
133	NH₂	Amino radical	²B₁	C_2v
134	NH₂^-	amino anion	¹A₁	C_2v
135	NH₂⁺	Amino cation	³B₁	C_2v
136	NH₂⁺	Amino cation	¹A₁	C_2v
137	PH₂	Phosphino radical	²B₁	C_2v
138	PH₂^-	Phosphino anion	¹A₁	C_2v
139	PH₂⁺	Phosphino cation	¹A₁	C_2v
140	ND₃	Ammonia-d3	¹A₁	C_3v
141	NH₃	Ammonia	¹A₁	C_3v
142	NH₃^-	Ammonia anion	²A₁	C_3v
143	NH₃⁺	ammonia cation	²A₂^"	D_3h
144	PH₃	Phosphine	¹A₁	C_3v
145	PH₃⁺	Phosphine cation	²A₁	C_3v
146	NH₄	Ammonium radical
147	NH₄⁺	ammonium cation	¹A₁	T_d
148	PH₄	Phosphoranyl radical
149	PH₄⁺	phosphonium cation
150	O	Oxygen atom	³S	K_h
151	O^-	Oxygen atom anion	²P	K_h
152	O⁺	Oxygen atom cation	⁴S	K_h
153	S	Sulfur atom	³P	K_h
154	S	Sulfur atom
155	S^-	Sulfur atom anion	²P	K_h
156	S⁺	Sulfur atom cation	⁴S	K_h
157	DO	Hydroxyl-d	²Π	C_∞v
158	OH	Hydroxyl radical	²Π	C_∞v
159	OH^-	hydroxide anion	¹Σ	C_∞v
160	OH⁺	hydoxyl cation	³Σ	C_∞v
161	OH⁺	hydoxyl cation	¹Σ	C_∞v
162	DS	Mercapto-d	²Π	C_∞v
163	HS	Mercapto radical	²Π	C_∞v
164	HS^-	mercapto anion	¹Σ	C_∞v
165	HS⁺	sulfur monohydride cation	³Σ	C_∞v
166	D₂O	Deuterium oxide	¹A₁	C_2v
167	H₂O	Water	¹A₁	C_2v
168	H₂O^-	water anion	²A₁	C_2v
169	H₂O^-	water anion	²A^'	C_s
170	H₂O⁺	water cation	²B₁	C_2v
171	HDO	Water-d1	¹A₁	C_2v
172	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
173	H₂S	Hydrogen sulfide	¹A₁	C_2v
174	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
175	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
176	H₃O⁺	hydronium cation	¹A₁	C_3v
177	H₃S⁺	Sulfonium cation	¹A₁	C_3v
178	F	Fluorine atom	²P	K_h
179	F^-	Fluorine atom anion	¹S	K_h
180	F⁺	Fluorine atom cation	³S	K_h
181	F⁺	Fluorine atom cation	¹D	K_h
182	Cl	Chlorine atom	²P	K_h
183	Cl^-	Chlorine atom anion	¹S	K_h
184	Cl⁺	Chlorine atom cation	³P	K_h
185	Cl⁺	Chlorine atom cation	¹D	K_h
186	DF	Hydrofluoric acid-d	¹Σ	C_∞v
187	HF	Hydrogen fluoride	¹Σ	C_∞v
188	HF^-	hydrogen fluoride anion	²Σ	C_∞v
189	HF⁺	hydrogen fluoride cation	²Π	C_∞v
190	DCl	Hydrochloric acid-d	¹Σ	C_∞v
191	HCl	Hydrogen chloride	¹Σ	C_∞v
192	HCl^-	hydrogen chloride anion	²Σ	C_∞v
193	HCl⁺	hydrogen chloride cation	²Π	C_∞v
194	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
195	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
196	Ne	Neon atom	¹S	K_h
197	Ar	Argon atom	¹S	K_h
198	HeLi⁺	Helium Lithium cation
199	Li₂	Lithium diatomic	¹Σ_g	D_∞v
200	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
201	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
202	NaLi	lithium sodium	¹Σ	C_∞v
203	NaLi^-	lithium sodium anion	²Σ	C_∞v
204	NaLi⁺	lithium sodium cation	²Σ	C_∞v
205	Na₂	Sodium diatomic	¹Σ_g	D_∞h
206	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
207	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
208	LiBe	Lithium Beryllium	²Σ	C_∞v
209	LiMg	Lithium magnesium	²Σ	C_∞v
210	NaBe	Sodium Beryllium	²Σ	C_∞v
211	NaMg	Sodium Magnesium	²Σ	C_∞v
212	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
213	Be₂	Beryllium diatomic	³Π_g	D_∞h
214	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
215	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
216	BeMg	Beryllium Magnesium	¹Σ	C_∞v
217	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
218	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
219	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
228	B₂⁺	Boron diatomic cation	²Π	D_∞h
229	BAl	Boron Aluminum	³Σ	C_∞v
230	Al₂	Aluminum diatomic	³Σ_g	D_∞h
231	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
232	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
233	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
234	HBBH	Diborane(2)	³Σ_G	D_∞h
235	LiBH₄	Lithium borohydride	¹A₁	C_3v
236	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
237	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
238	B₂H₆	Diborane	¹A_g	D_2h
239	B₂H₆⁺	Diborane cation
240	LiC	Lithium Carbide	⁴Σ	C_∞v
241	BeC	Beryllium Carbide	³Σ^-	C_∞v
242	BeC	Beryllium Carbide
243	BC	boron monocarbide	⁴Σ^-	C_∞v
244	BC	boron monocarbide	²Π	C_∞v
245	BC^-	boron monocarbide anion	³Π_u	C_∞v
246	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
247	BC⁺	boron monocarbide cation	³Σ	C_∞v
248	BC⁺	boron monocarbide cation	¹Σ	C_∞v
249	AlC	Aluminum carbide	⁴Σ	C_∞v
250	BSi	Boron silicide	⁴Σ	C_∞v
251	BSi	Boron silicide	²Σ	C_∞v
252	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
253	C₂	Carbon diatomic	³Π_u	D_∞h
254	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
255	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
256	C₂⁺	carbon diatomic cation	²Π	D_∞h
257	SiC	silicon monocarbide	³Σ	C_∞v
258	SiC	silicon monocarbide	¹Σ	C_∞v
259	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
260	SiC⁺	silicon monocarbide cation	²Π	C_∞v
261	Si₂	Silicon diatomic	³Σ_g	D_∞h
262	Si₂	Silicon diatomic	¹Σ_g	D_∞h
263	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
264	Si₂⁺	silcon diatomic cation	²Π	D_∞h
265	C₂H	Ethynyl radical	²Σ	C_∞v
266	C₂H^-	Ethynyl anion	¹Σ	C_∞v
267	C₂H⁺	Ethynyl cation	³Π	C_∞v
268	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
269	C₂H₂	Acetylene	¹Σ_g	D_∞h
270	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
271	C₂H₂⁺	acetylene cation
272	CCH₂	vinylidene	¹A₁	C_2v
273	CCH₂	vinylidene	³B₂	C_2v
274	H₂CC^-	vinylidene anion
275	HCCH^-	acetylene anion
276	HCCH^-	acetylene anion
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	Si₂H₂	disilyne
280	Si₂H₂	disilyne
281	CH₃Li	methyl lithium	¹A₁	C_3v
282	CH₂BH	methyleneborane	¹A₁	C_2v
283	C₂H₃	vinyl	²A^'	C_s
284	C₂H₃^-	vinyl anion	¹A^'	C_s
285	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
286	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
287	C₂H₄	Ethylene	¹A_g	D_2h
288	C₂H₄^-	Ethylene anion	²B_2g	D_2h
289	C₂H₄^-	Ethylene anion	²A_g	C_2h
290	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
291	C₂H₄⁺	Ethylene cation	²B₃	D₂
292	CH₃CH	methylmethylene	³A^"	C_s
293	CH₂SiH₂	silaethylene	¹A₁	C_2v
294	Si₂H₄	Disilene
295	Si₂H₄	Disilene
296	Si₂H₄	Disilene
297	CH₃BH₂	methylborane	¹A^'	C_s
298	C₂H₅	Ethyl radical	²A^'	C_s
299	C₂H₅^-	Ethyl anion	¹A^'	C_s
300	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
301	C₂H₆	Ethane	¹A_1g	D_3d
302	C₂H₆	Ethane	¹A₁^'	D_3h
303	C₂H₆⁺	ethane cation	²B_g	C_2h
304	C₂H₆⁺	ethane cation	²A_g	C_i
305	CH₃SiH₃	methyl silane	¹A₁	C₃
306	Si₂H₆	disilane	¹E_u	D_3d
307	C₂H₇⁺	Ethane, protonated	¹A	C₂
308	LiN	Lithium Nitride	³Σ	C_∞v
309	LiN	Lithium Nitride	¹Σ	C_∞v
310	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
311	LiP	Lithium monophosphide
312	LiP	Lithium monophosphide
313	BeN	Beryllium mononitride	⁴Σ	C_∞v
314	BeN	Beryllium mononitride	²Π	C_∞v
315	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
316	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
317	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
318	MgN	Magnesium Nitride
319	MgN	Magnesium Nitride
320	BN^-	boron nitride anion	²Σ	C_∞v
321	AlN^-	aluminum mononitride anion	²Σ	C_∞v
322	AlN⁺	aluminum mononitride cation	²Π	C_∞v
323	BP	Boron monophosphide	³Π	C_∞v
324	BP	Boron monophosphide	¹Σ	C_∞v
325	AlP	Aluminum monophosphide	³Σ	C_∞v
326	AlP	Aluminum monophosphide	³Π	C_∞v
327	AlP	Aluminum monophosphide	¹Σ	C_∞v
328	BN	boron nitride	³Π	C_∞v
329	BN	boron nitride	¹Σ	C_∞v
330	BN⁺	boron nitride cation	²Π	C_∞v
331	AlN	Aluminum nitride	³Π_i	C_∞v
332	AlN	Aluminum nitride	¹Σ	C_∞v
333	CN	Cyano radical	²Σ	C_∞v
334	CN^-	cyanide anion	¹Σ	C_∞v
335	CN⁺	Cyano cation	¹Σ	C_∞v
336	CP	Carbon monophosphide	²Σ	C_∞v
337	CP^-	carbon monophosphide anion	¹Σ	C_∞v
338	CP⁺	carbon monophosphide cation	³Σ	C_∞v
339	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
340	SiN^-	silicon mononitride anion	¹Σ	C_∞v
341	SiN⁺	silicon mononitride cation	³Π	C_∞v
342	SiP	Silicon monophosphide	²Π	C_∞v
343	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
344	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
345	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
346	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
347	N₂	Nitrogen diatomic
348	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
349	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
350	PN	Phosphorus mononitride	¹Σ	C_∞v
351	PN^-	phosphorus nitride anion	²Π	C_∞v
352	PN⁺	phosphorus nitride cation	²Π	C_∞v
353	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
354	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
355	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
356	HNB	hydrogen nitrogen boron	²Σ	C_∞v
357	HNC	hydrogen isocyanide	¹Σ	C_∞v
358	HCN	Hydrogen cyanide	¹Σ	C_∞v
359	HCN^-	Hydrogen cyanide anion	²A^'	C_s
360	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
361	HNC⁺	hydrogen isocyanide cation
362	HCP	Phosphaethyne	¹Σ	C_∞v
363	HCP⁺	Phosphaethyne cation
364	NNH	Dinitrogen monohydride	²A^'	C_s
365	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
366	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
367	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
368	LiNH₂	lithium amide
369	HBNH	Boranimine	¹Σ	C_∞v
370	CNH₂	Aminomethylidyne radical	²B₂	C_2v
371	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
372	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
373	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
374	HCNH	methyleneazane	²A^'	CS cis
375	HCNH	methyleneazane	²A^'	CS trans
376	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
377	H₂NN	Isodiazene
378	N₂H₂	(E)-diazene	¹A_g	C_2h
379	N₂H₂	(Z)-Diazene	¹A₁	C_2v
380	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
381	CH₂NH	Methanimine	¹A^'	C_s
382	CH₂NH⁺	Methanimine cation
383	CHNH₂	aminomethylene
384	CHNH₂⁺	Aminocarbene cation
385	CH₂PH	Phosphaethene	¹A^'	C_s
386	BH₂NH₂	Boranamine
387	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
388	N₂H₄	Hydrazine	¹A	C₂
389	N₂H₄⁺	hydrazine cation	²A_G	C_2h
390	P₂H₄	Diphosphine	¹A	C₂
391	CH₃NH₂	methyl amine	¹A^'	C_s
392	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
393	CH₃PH₂	Methyl phosphine	¹A^'	C_s
394	SiH₃NH₂	Silane, amino
395	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
396	BH₃PH₃	borane phosphine
397	BH₃NH₃	borane ammonia	¹A₁	C_3v
398	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
399	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
400	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
401	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
402	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
403	N₂H₇⁺	ammonia ammonium dimer
404	LiO	lithium oxide	²Σ	C_∞v
405	LiO^-	lithium oxide anion	¹Σ	C_∞v
406	LiO^-	lithium oxide anion	³Σ	C_∞v
407	LiO⁺	lithium oxide cation	³Σ	C_∞v
408	LiO⁺	lithium oxide cation	¹Σ	C_∞v
409	LiS	Lithium monosulfide	²Π	C_∞v
410	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
411	NaO	sodium monoxide	²Σ	C_∞v
412	NaO^-	sodium oxide anion	¹Σ	C_∞v
413	NaO⁺	sodium oxide cation	³Σ	C_∞v
414	NaS	Sodium sulfide	²Π	C_∞v
415	BeO	beryllium oxide	¹Σ	C_∞v
416	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
417	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
418	BeS	beryllium sulfide	¹Σ	C_∞v
419	MgO	magnesium oxide	¹Σ⁺	C_∞v
420	MgO^-	magnesium oxide anion	²Σ	C_∞v
421	MgO⁺	magnesium oxide cation	²Π	C_∞v
422	MgS	magnesium sulfide	¹Σ	C_∞v
423	MgS^-	magnesium sulfide anion	²Σ	C_∞v
424	MgS⁺	magnesium sulfide cation	²Π	C_∞v
425	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
426	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
427	BO	boron monoxide	²Σ	C_∞v
428	BO^-	boron monoxide anion	¹Σ	C_∞v
429	AlO	Aluminum monoxide	²Σ	C_∞v
430	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
431	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
432	BS	boron sulfide	²Σ	C_∞v
433	BS^-	boron monosulfide anion	¹Σ	C_∞v
434	BS⁺	boron monosulfide cation	¹Σ	C_∞v
435	AlS	Aluminum sulfide	²Σ	C_∞v
436	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
437	BO⁺	boron monoxide cation	¹Σ	C_∞v
438	CO	Carbon monoxide	¹Σ	C_∞v
439	CO	Carbon monoxide	³Π	C_∞v
440	CO^-	carbon monoxide anion	²Π	C_∞v
441	CO⁺	carbon monoxide cation	²Σ	C_∞v
442	CS	carbon monosulfide	¹Σ	C_∞v
443	CS^-	carbon monosulfide anion	²Π	C_∞v
444	CS⁺	carbon monosulfide cation	²Σ	C_∞v
445	SiO	Silicon monoxide	¹Σ	C_∞v
446	SiO^-	silicon monoxide anion	²Π	C_∞v
447	SiO⁺	silicon monoxide cation	²Σ	C_∞v
448	SiS	silicon monosulfide	¹Σ	C_∞v
449	SiS^-	silicon monosulfide anion	²Π	C_∞v
450	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
451	NO	Nitric oxide	²Π	C_∞v
452	NO^-	nitric oxide anion	³Σ	C_∞v
453	NO^-	nitric oxide anion	¹Δ	C_∞v
454	NO⁺	nitric oxide cation	¹Σ	C_∞v
455	NS	Mononitrogen monosulfide	²Π	C_∞v
456	NS^-	nitrogen sulfide anion	³Σ	C_∞v
457	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
458	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
459	PO	Phosphorus monoxide	²Π	C_∞v
460	PO^-	phosphorus monoxide anion	³Σ	C_∞v
461	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
462	PS	phosphorus sulfide	²Σ	C_∞v
463	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
464	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
465	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
466	O₂	Oxygen diatomic	³Σ_g	D_∞h
467	O₂	Oxygen diatomic	¹Δ_g	D_∞h
468	O₂^-	oxygen diatomic anion	²Π	D_∞h
469	O₂^--	dioxygen dianion
470	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
471	SO	Sulfur monoxide	³Σ	C_∞v
472	SO	Sulfur monoxide	¹Σ	C_∞v
473	SO^-	sulfur monoxide anion	²Π	C_∞v
474	SO⁺	sulfur monoxide cation	²Π	C_∞v
475	S₂	Sulfur diatomic	³Σ_g	D_∞h
476	S₂	Sulfur diatomic	¹Σ	D_∞h
477	S₂^-	sulfur diatomic anion	²Π	D_∞h
478	S₂⁺	sulfur diatomic cation	²Π	D_∞h
479	LiOH	lithium hydroxide	¹Σ	C_∞v
480	NaOH	sodium hydroxide	¹Σ	C_∞v
481	BeOH	beryllium monohydroxide	²A^'	C_s
482	BeOH	beryllium monohydroxide	²Σ	C_∞v
483	MgOH	magnesium hydroxide	²A^'	C_s
484	HBO	Boron hydride oxide	¹Σ	C_∞v
485	HBS	hydrogen boron sulfide	¹Σ	C_∞v
486	COH	Hydroxymethylidyne
487	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
488	HCO	Formyl radical	²A^'	C_s
489	HCO^-	formyl anion	¹A^'	C_s
490	HCO⁺	Formyl cation	¹Σ	C_∞v
491	HCS	Thioformyl radical	²A^'	C_s
492	HCS^-	Thioformyl anion	¹A^'	C_s
493	HCS⁺	Thioformyl cation	¹Σ	C_∞v
494	HNO	Nitrosyl hydride	¹A^'	C_s
495	HNO^-	Nitrosyl hydride anion	²A^"	C_s
496	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
497	NOH	Hydroxyimidogen	³A^"	C_s
498	NOH⁺	O-protonated nitric oxide	²A^'	C_s
499	HNS	Sulfur imide	¹A^'	C_s
500	HNS^-	Sulfur imide anion	²A	C_s
501	HO₂	Hydroperoxy radical	²A^"	C_s
502	HO₂^-	Hydroperoxy anion	¹A^'	C_s
503	HO₂⁺	Hydroperoxy cation	³A^"	C_s
504	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
505	HSO⁺	Sulfur Monoxide, S-protonated
506	SOH	Sulfur Hydroxide
507	SOH⁺	Sulfur Monoxide, protonated
508	HS₂	Thiosulfeno radical	²A^"	C_s
509	H₂CO	Formaldehyde	¹A₁	C_2v
510	H₂CO^-	formaldehyde anion	²A^'	C_s
511	H₂CO^-	formaldehyde anion
512	H₂CO⁺	formaldehyde cation	²B₂	C_2v
513	HOCH	hydroxycarbene	¹A^'	CS trans
514	HOCH	hydroxycarbene	¹A^'	CS cis
515	H₂CS	Thioformaldehyde	¹A₁	C_2v
516	H₂CS^-	thioformaldehyde anion
517	H₂CS^-	thioformaldehyde anion
518	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
519	H₂NO	nitroxide	²B₁	C_2v
520	H₂NO	nitroxide	²A^'	C_s
521	H₂O₂	Hydrogen peroxide	¹A	C₂
522	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
523	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
524	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
525	H₂OO	water oxide
526	HOSH	hydrogen thioperoxide
527	H₂S₂	Disulfane	¹A	C₂
528	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
529	CH₂OH	Hydroxymethyl radical	²A	C₁
530	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
531	CH₃O	Methoxy radical	²A^'	C₁
532	CH₃O^-	methoxy anion	¹A₁	C_3v
533	CH₃O⁺	Methoxy cation	³A₁	C_3v
534	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
535	NH₂OH	hydroxylamine	¹A^'	C_s
536	NH₂OH⁺	Hydroxylamine cation
537	NH₃O	Ammonia Oxide	¹A₁	C_3v
538	H₂POH	Phosphinous acid	¹A₁^'	CS trans
539	H₂POH	Phosphinous acid	¹A₁^'	CS cis
540	H₃PO	Phosphine oxide	¹A₁	C_3v
541	NH₂SH	Thiohydroxylamine
542	NH₂SH	Thiohydroxylamine
543	NH₃S	sulfidoazane
544	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
545	CH₃OH	Methyl alcohol	¹A^'	C_s
546	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
547	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
548	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
549	CH₃OH⁺	Methyl alcohol cation	²A	C₁
550	CH₃SH	Methanethiol	¹A^'	C_s
551	CH₃SH⁺	Methanethiol cation	²A^"	C_s
552	SiH₃OH	silanol
553	NH₂OH₂⁺	protonated hydroxylamine
554	NH₃OH⁺	N-protonated hydroxylamine
555	H₂OH₂O	water dimer	¹A^'	C_s
556	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
557	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
558	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
559	LiF	lithium fluoride	¹Σ	C_∞v
560	LiCl	lithium chloride	¹Σ	C_∞v
561	LiCl^-	lithium chloride anion	²Σ	C_∞v
562	LiCl⁺	lithium chloride cation	²Π	C_∞v
563	NaF	sodium fluoride	¹Σ	C_∞v
564	NaF^-	sodium fluoride anion	²Σ	C_∞v
565	NaF⁺	sodium fluoride cation	²Σ	C_∞v
566	NaCl	Sodium Chloride	¹Σ	C_∞v
567	NaCl^-	sodium chloride anion	²Σ	C_∞v
568	NaCl⁺	sodium chloride cation	²Π	C_∞v
569	LiF^-	lithium fluoride anion	²Σ	C_∞v
570	LiF⁺	lithium fluoride cation	²Π	C_∞v
571	BeF	Beryllium monofluoride	²Σ	C_∞v
572	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
573	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
574	BeCl	beryllium monochloride	²Σ	C_∞v
575	MgF	Magnesium monofluoride	²Σ	C_∞v
576	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
577	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
578	MgCl	magnesium monochloride	²Σ	C_∞v
579	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
580	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
581	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
582	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
583	BF	Boron monofluoride	¹Σ	C_∞v
584	BF^-	Boron monofluoride anion	²Π	C_∞v
585	BF⁺	Boron monofluoride cation	²Σ	C_∞v
586	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
587	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
588	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
589	BCl	boron monochloride	¹Σ	C_∞v
590	BCl^-	boron monochloride anion	²Π	C_∞v
591	BCl⁺	boron monochloride cation	²Σ	C_∞v
592	AlCl	Aluminum monochloride	¹Σ	C_∞v
593	AlCl^-	aluminum monochloride anion	²Π	C_∞v
594	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
595	CF	Fluoromethylidyne	²Π	C_∞v
596	CF^-	carbon monofluoride anion	³Σ	C_∞v
597	CF^-	carbon monofluoride anion	¹Σ	C_∞v
598	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
599	CCl	carbon monochloride	²Π	C_∞v
600	CCl^-	carbon monochloride anion	³Σ	C_∞v
601	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
602	SiF^-	silicon monofluoride anion	³Σ	C_∞v
603	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
604	SiCl	Clorosilylidyne	²Π	C_∞v
605	SiCl^-	silicon monochloride anion	³Σ	C_∞v
606	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
607	NF	nitrogen fluoride	³Σ	C_∞v
608	NF	nitrogen fluoride	¹Σ	C_∞v
609	NF^-	nitrogen monofluorine anion	²Π	C_∞v
610	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
611	NCl	nitrogen monochloride	³Σ	C_∞v
612	NCl	nitrogen monochloride	¹Σ	C_∞v
613	NCl^-	nitrogen monochloride anion	²Π	C_∞v
614	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
615	PF	phosphorus monofluoride	³Σ	C_∞v
616	PF	phosphorus monofluoride	¹Δ	C_∞v
617	PF^-	phosphorus monofluoride anion	²Π	C_∞v
618	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
619	PCl	phosphorus chloride	³Σ	C_∞v
620	PCl	phosphorus chloride	¹Σ	C_∞v
621	PCl^-	phosphorus monochloride anion	²Π	C_∞v
622	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
623	FO	Oxygen monofluoride	²Π	C_∞v
624	FO^-	flourine oxide anion	¹Σ	C_∞v
625	FO⁺	fluorine monoxide cation	³Σ	C_∞v
626	ClO	Monochlorine monoxide	²Π	C_∞v
627	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
628	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
629	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
630	SF	Monosulfur monofluoride	²Π	C_∞v
631	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
632	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
633	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
634	SCl	sulfur monochloride	²Π	C_∞v
635	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
636	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
637	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
638	F₂	Fluorine diatomic	¹Σ_g	D_∞h
639	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
640	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
641	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
642	ClF^-	clorine monofluoride anion	²Σ	C_∞v
643	ClF⁺	clorine monofluoride cation	²Π	C_∞v
644	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
645	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
646	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
647	HCF	Fluoromethylene	¹A^'	C_s
648	HCF	Fluoromethylene	³A^"	C_s
649	HCCl	Chloromethylene	¹A^'	C_s
650	HCCl	Chloromethylene	³A^"	C_s
651	HSiF	fluorosilylene
652	HSiCl	Chlorosilylene
653	HOF	Hypofluorous acid	¹A^'	C_s
654	DOCl	Hypochlorous acid-d	¹A^'	C_s
655	HOCl	hypochlorous acid	¹A^'	C_s
656	HOCl⁺	hypochlorous acid cation
657	F₂H⁺	Fluorine, protonated	¹A^'	C_s
658	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
659	ClFH⁺	Chlorine fluoride, F-protonated
660	FClH⁺	Chlorine fluoride, Cl-protonated
661	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
662	CH₂F	fluoromethyl radical	²A	C_s
663	CH₂F⁺	fluoromethyl cation
664	CH₂Cl⁺	chloromethyl cation
665	CH₂Cl	chloromethyl radical	²A^'	C_s
666	CH₂Cl	chloromethyl radical	²B₁	C_2v
667	NH₂F	monofluoroamine	¹A^'	C_s
668	NH₂Cl	chloramine	¹A^'	C_s
669	CH₃F⁺	methyl fluoride cation
670	CD₃F	methylfluoride-d3	¹A₁	C_3v
671	CH₃F	Methyl fluoride	¹A₁	C_3v
672	CD₃Cl	methyl chloride d3	¹A₁	C_3v
673	CH₃Cl	Methyl chloride	¹A₁	C_3v
674	CH₃Cl⁺	Methyl chloride cation
675	SiH₃F	monofluorosilane	¹A₁	C_3v
676	SiH₃Cl	chlorosilane	¹A₁	C₁
677	GeH₃Cl	monochlorogermane
678	NH₃Cl⁺	protonated monochloroammonia
679	CH₃ClH⁺	methyl chloride, protonated
680	NH₄Cl	Ammonium chloride
681	Li₃	Lithium trimer	²B₂	C_2v
682	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
683	C₃	carbon trimer	¹Σ_g	D_∞h
684	C₃	carbon trimer	¹A₁	C_2v
685	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
686	SiC₂	Silicon dicarbide
687	C₃H₃	cyclopropenyl radical	²A^'	C_s
688	C₃H₃	Propargyl radical	²B₁	C_s
689	C₃H₃^-	Propargyl anion	¹A^'	C_s
690	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
691	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
692	C₃H₄	cyclopropene	¹A₁	C_2v
693	CH₂CCH₂	allene	¹A₁	D_2d
694	CH₃CCH	propyne	¹A^'	C_3v
695	C₃H₅	Allyl radical	²A₂	C_2v
696	C₃H₅⁺	Allyl cation	¹A₁	C_2v
697	CH₃CHCH	1-propenyl radical	²A^'	C_s
698	C₃H₆	Cyclopropane	¹A₁^'	D_3h
699	CH₂CHCH₃	Propene	¹A^'	C_s
700	C₃H₇	n-Propyl radical	²A^"	C₁
701	C₃H₇⁺	cyclopropane, protonated
702	CH₃CHCH₃	Isopropyl radical	²A	C₂
703	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
704	C₃H₈	Propane	¹A₁	C_2v
705	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
706	Si₃H₈	trisilane
707	LiCN	lithium cyanide	¹Σ	C*V LiCN
708	LiCN	lithium cyanide	¹A^'	C_s
709	LiCN	lithium cyanide	¹Σ	C*V LiNC
710	NaCN	Sodium Cyanide	¹Σ	C_∞v
711	NaCN	Sodium Cyanide	¹A	C_s
712	NaCN	Sodium Cyanide	¹Σ	C_∞v
713	AlCN	Aluminum monocyanide
714	AlNC	Aluminum isocyanide
715	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
716	CNN	Diazocarbene
717	NCN	Cyanoimidogen	³Σ_g	D_∞h
718	NCN	Cyanoimidogen	¹Σ_g	D_∞h
719	N₃	azide radical	²Π_g	D_∞h
720	N₃^-	azide anion	¹Σ_G	D_∞h
721	N₃⁺	azide cation	³Σ_g	D_∞h
722	N₃⁺	azide cation	³Σ	C_∞v
723	HCCN	cyanomethylene	³A^"	C_s
724	HCCN	cyanomethylene	³Σ	C_∞v
725	HCCN	cyanomethylene
726	HN₃	hydrogen azide	¹A^'	C_s
727	HN₃⁺	Hydrazoic acid cation
728	HNCNH	diiminomethane	¹A	C₂
729	CH₂N₂	diazirine	¹A₁	C_2v
730	CH₂NN	diazomethane	¹A₁	C_2v
731	NH₂CN	cyanamide	¹A^'	C_s
732	NH₂CN	cyanamide	¹A₁	C_2v
733	HNNNH⁺	1,2-Triazadienium
734	NH₂NN⁺	hydrazoic acid, protonated
735	CH₃CN	Acetonitrile	¹A₁	C_3v
736	CH₃CN^-	acetonitrile anion	²E	C_3v
737	CH₃CN^-	acetonitrile anion	²A^'	C_s
738	CH₃CN⁺	Acetonitrile cation	²E	C_3v
739	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
740	CH₃NC	methyl isocyanide	¹A₁	C_3v
741	CHNCH₂	2H-Azirine
742	CHNHCH	1H-Azirine
743	H₂CCNH	Ethenimine
744	H₂CNCH	methyleneaminomethylene
745	HCCNH₂	Ethynamine
746	HCNCH₂⁺	2H-Azirine cation
747	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
748	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
749	NH₂CNH⁺	cyanamide, cn protonated
750	NH₃CN⁺	cyanamide, amine protonated
751	CH₂CHNH	vinylazine	²A^"	CS cis
752	CH₂CHNH	vinylazine	²A^"	CS trans
753	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
754	NHCHNH₂	aminomethanimine	¹A	C₁
755	C₂H₅N	Aziridine	¹A^'	C₁
756	CH₂CHNH₂	aminoethene	¹A	C₁
757	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
758	CH₃CHNH	ethanimine	¹A^'	CS NH up
759	CH₃CHNH	ethanimine	¹A^'	CS NH down
760	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
761	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
762	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
763	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
764	CH₃CH₂NH₂	Ethylamine
765	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
766	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
767	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
768	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
769	Li₂O	dilithium oxide	¹Σ_g	D_∞h
770	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
771	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
772	Li₂S	dilithium sulfide	¹A₁	C_2v
773	Na₂O	disodium monoxide	¹Σ_g	Linear
774	Na₂O	disodium monoxide	¹A₁	C_2v
775	Na₂S	Sodium sulfide
776	Na₂S	Sodium sulfide
777	LiO₂	Lithium dioxide
778	NaO₂	Sodium superoxide
779	CCO	Dicarbon monoxide	³Σ	C_∞v
780	CCO	Dicarbon monoxide	¹Π	C_∞v
781	CNO^-	fulminate	¹Σ	C_∞v
782	NCO	isocyanato radical	²Π	C_∞v
783	NCO^-	cyanate	¹Σ	C_∞v
784	SCN	thiocyanato radical	²Π	C_∞v
785	SCN^-	thiocyanide anion	¹Σ	C_∞v
786	BO₂	Boron dioxide	²A^'	D_∞h
787	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
788	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
789	N₂O	Nitrous oxide	¹Σ	C_∞v
790	N₂O^-	Nitrous oxide anion	²A^'	C_s
791	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
792	NNS	Nitrogen sulfide	¹Σ	C_∞v
793	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
794	CO₂	Carbon dioxide	¹Σ_g	D_∞h
795	CO₂^-	Carbon dioxide anion	²A₁	C_2v
796	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
797	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
798	OCS	Carbonyl sulfide	¹Σ	C_∞v
799	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
800	SiO₂	silicon dioxide	¹Σ_g	D_∞h
801	CS₂	Carbon disulfide	¹Σ_g	D_∞h
802	CS₂^-	Carbon disulfide anion	²A₁	C_2v
803	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
804	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
805	NO₂	Nitrogen dioxide	²A₁	C_2v
806	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
807	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
808	NSO	sulfinyl amidogen
809	PO₂	Phosphorus dioxide	²A₁	C_2v
810	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
811	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
812	SNO	Nitrogen oxide sulfide
813	O₃	Ozone	¹A₁	C_s
814	O₃^-	Ozone anion	²B₁	C_2v
815	O₃⁺	Ozone cation	²A₁	C_2v
816	SO₂	Sulfur dioxide	¹A₁	C_2v
817	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
818	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
819	SSO	Disulfur monoxide	¹A^'	C_s
820	S₃	Sulfur trimer	¹A₁	C_2v
821	S₃	Sulfur trimer
822	S₃^-	Sulfur trimer anion	²B₁	C_2v
823	S₃⁺	Sulfur trimer cation	²B₂	C_2v
824	HCCO	ketenyl radical	²Π	C_∞v
825	HCCO	ketenyl radical	²A^"	C_s
826	HCNO	fulminic acid	¹Σ	C_∞v
827	HCNO	fulminic acid	¹A^'	C_s
828	HNCO	Isocyanic acid	¹A^'	C_s
829	HOCN	cyanic acid	¹A^'	C_s
830	HNCS	Isothiocyanic acid
831	HNCS	Isothiocyanic acid
832	HSCN	thiocyanic acid	¹A^'	C_s
833	HCO₂^-	formate anion	¹A₁	C_2v
834	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
835	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
836	HCOO	formate neutral radical	²A^'	C_s
837	HOCO	Hydrocarboxyl radical	¹A^'	cis
838	HOCO	Hydrocarboxyl radical	¹A^'	trans
839	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
840	HNO₂	Nitrous acid	¹A^'	C_s
841	O₃H⁺	protonated ozone	¹A^'	C_s
842	O₃H⁺	protonated ozone
843	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
844	C₂H₂O	Oxirene	¹A₁	C_2v
845	CH₂CO	Ketene	¹A₁	C_2v
846	CH₂CO⁺	Ketene cation	²B₁	C_2v
847	HCCOH	ethynol	¹A^'	C_s
848	CH₂CS	Thioketene
849	Be(OH)₂	Beryllium hydroxide
850	Be(OH)₂	Beryllium hydroxide
851	Be(OH)₂	Beryllium hydroxide
852	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
853	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
854	NH₂NO	Nitrosamide	¹A	C₁
855	CH₂O₂	Dioxirane	¹A₁	C_2v
856	H₂COO	Dioxymethyl radical	²A^'	C_s
857	H₂COO⁺	dioxymethyl cation	²A^'	C_s
858	HCOOH	Formic acid	¹A^'	C_s
859	HCOOH	Formic acid
860	H₂O₃	Hydrogen trioxide	¹A	C₂
861	HSSSH	trisulfane	¹A	C₂
862	HSSSH	trisulfane	¹A^'	C_s
863	NaOCH₃	Sodium methoxide	¹A₁	C_3v
864	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
865	BH₃CO	Borane carbonyl	¹A₁	C_3v
866	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
867	CH₂CHO	Vinyloxy radical	²A^"	C_s
868	CH₂COH⁺	ketene, protonated
869	CH₃CO	Acetyl radical	²A^'	C_s
870	CH₃CO⁺	acetyl cation	¹A₁	C_3v
871	CH₂NOH	formaldoxime	¹A^'	C_s
872	CH₃NO	nitrosomethane	¹A^'	C_s
873	CHONH₂	formamide	¹A^'	Planar
874	CHONH₂	formamide	¹A	Non-Planar
875	CNOH₃	1,2-oxaziridine	¹A	C₁
876	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
877	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
878	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
879	CHSNH₂	thioformamide
880	NHCHSH	Methanimidothioic acid
881	CH₂OOH	CH2OOH radical	²A	C₁
882	CH₃OO	methylperoxy radical	²A^"	C_s
883	CH₃OO^-	methylperoxy anion	¹A^'	C_s
884	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
885	C₂H₄O	Ethylene oxide	¹A₁	C_2v
886	C₂H₄O⁺	ethylene oxide cation
887	CH₂CHOH	ethenol	¹A^'	C_s
888	CH₃CHO	Acetaldehyde	¹A^'	C_s
889	CH₃CHO⁺	acetaldehyde cation
890	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
891	C₂H₄S	Thiirane	¹A₁	C_2v
892	CH₂CHSH	Ethenethiol
893	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
894	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
895	NH₂CHOH⁺	Formamide, O-protonated
896	CH₂(OH)₂	methanediol	¹A	C₂
897	CH₃OOH	Methyl peroxide	¹A	C₁
898	CH₃SSH	Hydrogen methyl disulfide
899	HSCH₂SH	Methanedithiol
900	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
901	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
902	CH₃CH₂O	Ethoxy radical	²A^'	C_s
903	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
904	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
905	CH₃OCH₂	methoxymethyl radical	²A	C₁
906	NH₂CH₂OH	aminomethanol
907	CH₃CH₂OH	Ethanol	¹A^'	C_s
908	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
909	CH₃CH₂SH	ethanethiol	¹A^'	C_s
910	CH₃CH₂SH	ethanethiol	¹A	C₁
911	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
912	CH₃SCH₃⁺	dimethyl sulfide cation
913	CNF	iso cyanogen fluoride	¹Σ	C_∞v
914	FCN	Cyanogen fluoride	¹Σ	C_∞v
915	ClCN	chlorocyanogen	¹Σ	C_∞v
916	FBO	Boron monofluoride monoxide
917	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
918	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
919	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
920	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
921	FCO	Carbonyl fluoride	²A^'	C_s
922	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
923	ClCO	carbonyl monochloride	²A^'	C_s
924	BF₂	Boron difluoride radical	²A₁	C_2v
925	FNO	Nitrosyl fluoride	¹A^'	C_s
926	ClNO	Nitrosyl chloride	¹A^'	C_s
927	FNS	Thionitrosyl fluoride	¹A^'	C_s
928	FSN	Thiazyl fluoride	¹A^'	C_s
929	OPCl	Phosphorus oxychloride
930	CF₂	Difluoromethylene	¹A₁	D_∞h
931	CF₂	Difluoromethylene	³B₁	C_2v
932	CF₂^-	Difluoromethylene anion	²B₁	C_2v
933	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
934	CFCl	chlorofluoromethylene	¹A^'	C_s
935	SiF₂	Silicon difluoride	¹A₁	C_2v
936	SiF₂	Silicon difluoride	³B₁	C_2v
937	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
938	CCl₂	dichloromethylene	¹A₁	C_2v
939	CCl₂^-	dichloromethylene anion	²B₁	C_2v
940	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
941	SiCl₂	Dichlorosilylene	¹A₁	C_2v
942	FOO⁺	Fluorine dioxide cation
943	ClOO	chloroperoxy radical	²A^"	C_s
944	ClOO⁺	chloroperoxy cation	¹A^'	C_s
945	OClO	Chlorine dioxide	²B₁	D_∞h
946	OClO^-	Chlorine dioxide anion	¹A^'	C_s
947	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
948	ClSO	Sulfur chloride oxide	²A^"	C_s
949	ClS₂	Sulfur chloride	²A^"	C_s
950	NF₂	Difluoroamino radical	²B₁	C_2v
951	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
952	PF₂	Phosphorus difluoride
953	PF₂⁺	Phosphorus difluoride cation
954	FClO	chlorosyl fluoride	¹A^'	C_s
955	F₂O	Difluorine monoxide	¹A₁	C_2v
956	ClOF	Chlorine hypofluorite	¹A^'	C_s
957	SF₂	sulfur difluoride	¹A₁	C_2v
958	SF₂^-	sulfur difluoride anion	²A^'	C_s
959	SF₂^-	sulfur difluoride anion	²Π	D_∞h
960	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
961	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
962	SCl₂	Sulfur dichloride	¹A₁	C_2v
963	F₃^-	trifluoride anion	¹Σ_g	D_∞h
964	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
965	SFCl	Sulfur chloride fluoride
966	HCCF	Fluoroacetylene	¹Σ	C_∞v
967	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
968	HCCCl	Chloroacetylene	¹Σ	C_∞v
969	HFCO	formyl fluoride	¹A^'	C_s
970	HFCO⁺	formyl fluoride cation	²A^'	C_s
971	COHCl	Formyl chloride	¹A^'	C_s
972	BHF₂	Difluoroborane	¹A₁	C_2v
973	BHCl₂	Borane, dichloro-	¹A₁	C_2v
974	CHCl₂	dichloromethyl radical	²B₁	C_2v
975	CHCl₂	dichloromethyl radical	²A^'	C_s
976	CHF₂	difluoromethyl radical	²A	C_s
977	CHF₂⁺	difluoromethyl cation
978	CHFCl	Chlorofluoromethyl radical
979	CHFCl⁺	Chlorofluoromethyl cation
980	CHCl₂⁺	dichloromethyl cation
981	HOClO	Chlorous acid	¹A	C₁
982	NHF₂	difluoramine
983	NHCl₂	dichloroamine
984	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
985	CH₂FCl	fluorochloromethane	¹A^'	C_s
986	SiH₂F₂	difluorosilane
987	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
988	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
989	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
990	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
991	CH₂FOH	fluoromethanol
992	CH₃OCl	methyl hypochlorite	¹A^'	C_s
993	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
994	CHClCH₃	1-chloroethyl radical	²A	C₁
995	C₂H₅F	fluoroethane	¹A^'	C_s
996	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
997	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
998	C₄	Carbon tetramer	³Σ_g	D_∞h
999	C₄	Carbon tetramer
1000	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1001	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1002	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1003	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1004	C₄H₄	cyclobutadiene	¹A_g	D_2h
1005	C₄H₄	Tetrahedrane
1006	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1007	C₄H₆	1-Methylcyclopropene	¹A	C₁
1008	C₄H₆	Cyclobutene	¹A₁	C_2v
1009	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1010	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1011	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1012	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1013	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1014	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1015	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1016	C₄H₈	methylcyclopropane	¹A^'	C_s
1017	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1018	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1019	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1020	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1021	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1022	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1023	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1024	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1025	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1026	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1027	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1028	Li₃N	trilithium nitride	¹A^'	D_3h
1029	Li₃N	trilithium nitride	¹A₁	C_3v
1030	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1031	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1032	P₄	Phosphorus tetramer	¹A₁	T_d
1033	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1034	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1035	H₂CNCN	cyanamide, methylene
1036	HNCCNH	Ethenediimine
1037	C₃H₃N	acrylonitrile	¹A^'	C_s
1038	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1039	CH₃N₃	methyl azide	¹A^'	C_s
1040	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1041	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1042	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1043	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1044	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1045	CH₅N₃	Guanidine	¹A	C₁
1046	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1047	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1048	H₂NCHCHNH₂	diaminoethylene
1049	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1050	CH₆N₃⁺	guanidinium	¹A₁	D₃
1051	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1052	CH₇N₃	triaminomethane
1053	C₄H₈	cyclobutane	¹A₁	D_2d
1054	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1055	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1056	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1057	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1058	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1059	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1060	N(SiH₃)₃	trisilylamine
1061	(CH₃)₃NH⁺	protonated trimethyl amine
1062	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1063	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1064	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1065	ONNO	NO dimer	¹A_g	trans C2H
1066	ONNO	NO dimer	¹A₁	cis C2V
1067	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1068	CO₃	Carbon trioxide	¹A₁	C_2v
1069	CO₃^--	carbonate	¹A₁^'	D_3h
1070	CS₃^--	Carbonotrithioate
1071	NO₃	Nitrogen trioxide	²B₂	one short, two long
1072	NO₃^-	nitrate anion	¹A₁^'	D_3h
1073	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1074	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1075	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1076	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1077	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1078	SO₃^--	Sulfate dianion
1079	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1080	S₄	Sulfur tetramer
1081	S₄	Sulfur tetramer
1082	S₄	Sulfur tetramer
1083	HCO₃^-	bicarbonate anion
1084	HNO₃	Nitric acid	¹A^'	C_s
1085	HSO₃	Hydroxysulfonyl radical	²A	C₁
1086	NH₂NO₂	nitramide	¹A^'	C_s
1087	C₃H₂O	Propadienal
1088	C₃H₂O	Propadienal
1089	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1090	H₂CO₃	Carbonic acid	¹A₁	C_2v
1091	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1092	H₂SO₃	Sulfurous acid	¹A^'	C_s
1093	C₂H₃NO	Nitrosoethylene
1094	CH₃NCO	methylisocyante
1095	HOCH₂CN	cyanomethanol
1096	CH₃COO^-	acetate anion	¹A^'	eclipsed
1097	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1098	CH₃ONO	Methyl nitrite	¹A^'	C₁
1099	NH₂COOH	Carbamic acid	¹A^'	C_s
1100	NH₂COOH	Carbamic acid	¹A	C₁
1101	H₃BO₃	Boric acid	¹A^'	C_3h
1102	H₃AlO₃	Aluminum hydroxide
1103	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1104	C₃H₄O	allenol	¹A^'	C_s
1105	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1106	CH₂CHCHO	Acrolein	¹A^'	C_s
1107	CH₂CHCHO	Acrolein
1108	NH₂CONH₂	Urea	¹A	C₂
1109	NH₂CONH₂	Urea	¹A^'	C_s
1110	NH₂CONH₂	Urea	¹A₁	C_2v
1111	NH₂CSNH₂	Thiourea	¹A	C₂
1112	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1113	CH₃COOH	Acetic acid	¹A^'	C_s
1114	CH₃OCHO	methyl formate	¹A^'	C_s
1115	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1116	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1117	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1118	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1119	CH₂C(OH)NH₂	1-amino vinyl alchohol
1120	CH₃C(OH)=NH	Ethaninidic acid
1121	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1122	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1123	CH₃CONH₂	Acetamide	¹A^'	C₁
1124	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1125	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1126	CH₃CSNH₂	Ethanethioamide
1127	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1128	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1129	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1130	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1131	C₃H₅OH	Cyclopropanol	¹A	C₁
1132	C₃H₆O	2-Propen-1-ol	¹A	C₁
1133	C₃H₆O	Acetone enol	¹A^'	C_s
1134	C₃H₆O	Oxetane	¹A₁	C_2v
1135	C₃H₆O	Oxetane	¹A^'	C_s
1136	C₃H₆O	Propylene oxide	¹A	C₁
1137	CH₃CH₂CHO	Propanal	¹A^'	C_s
1138	CH₃COCH₃	Acetone	¹A₁	C_2v
1139	CH₃COCH₃^-	acetone anion	²A^'	C_s
1140	C₃H₆S	Thietane	¹A^'	C_s
1141	C₃H₆S	Thiirane, methyl-	¹A	C₁
1142	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1143	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1144	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1145	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1146	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1147	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1148	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1149	C₃H₇OH	1-Propanol	¹A^'	C_s
1150	C₃H₇OH	1-Propanol
1151	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1152	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1153	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1154	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1155	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1156	Li₂F₂	Lithium fluoride dimer
1157	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1158	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1159	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1160	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1161	FNO₂	Nitryl fluoride	¹A₁	C_2v
1162	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1163	ClNO₂	Nitryl chloride	¹A₁	C_2v
1164	ClONO	chlorine nitrite	¹A^'	CS cis
1165	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1166	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1167	CF₂O	Carbonic difluoride	¹A₁	C_2v
1168	CF₂O⁺	Carbonic difluoride cation
1169	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1170	CCl₂O	Phosgene	¹A₁	C_2v
1171	Cl₂CS	Thiophosgene	¹A₁	C_2v
1172	BF₃	Borane, trifluoro-	¹A^'	D_3h
1173	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1174	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1175	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1176	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1177	BF₃⁺	boron trifluoride cation
1178	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1179	BClF₂	Chlorodifluoroborane
1180	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1181	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1182	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1183	BCl₃⁺	Boron Trichloride cation
1184	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1185	ClO₃^-	chlorate anion	¹A₁	C_3v
1186	CF₃	Trifluoromethyl radical	²A₁	C_3v
1187	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1188	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1189	CF₂Cl	difluorochloromethyl radical
1190	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1191	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1192	CFCl₂	dichlorofluoromethyl radical
1193	CCl₃	Trichloromethyl radical	²A₁	C₃
1194	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1195	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1196	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1197	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1198	FOOF	Perfluoroperoxide	¹A	C₂
1199	ClO₂F	Chloryl fluoride	¹A^'	C_s
1200	F₂SO	Thionyl Fluoride	¹A^'	C_s
1201	ClOOCl	Dichlorine dioxide	¹A	C₂
1202	FSSF	Difluorodisulfane	¹A	C₂
1203	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1204	SOCl₂	thionyl chloride	¹A^'	C_s
1205	SSCl₂	Thiothionyl chloride
1206	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1207	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1208	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1209	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1210	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1211	NCl₃	nitrogen trichloride	¹A₁	C_3v
1212	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1213	ClSSCl	Disulfur dichloride	¹A	C₂
1214	SF₃	Sulfur trifluoride	²A^'	C_s
1215	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1216	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1217	HClO₃	Chloric Acid	¹A^'	C_s
1218	HClO₃	Chloric Acid	¹A	C₁
1219	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1220	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1221	SiHF₃	trifluorosilane
1222	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1223	CDCl₃	trichloromethane-d	¹A₁	C_3v
1224	CHCl₃	Chloroform	¹A₁	C_3v
1225	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1226	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1227	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1228	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1229	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1230	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1231	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1232	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1233	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1234	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1235	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1236	CH₃COF	Acetyl fluoride	¹A^'	NULL
1237	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1238	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1239	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1240	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1241	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1242	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1243	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1244	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1245	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1246	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1247	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1248	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1249	CH₂CHCH₂F	Allyl Fluoride
1250	CH₂CHCH₂F	Allyl Fluoride
1251	CH₃CHCHF	trans-1-Fluoro-1-propene
1252	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1253	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1254	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1255	CH₂FCH₂OH	2-fluoroethanol
1256	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1257	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1258	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1259	CH₂FCH₂CH₃	1-Fluoropropane
1260	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1261	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1262	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1263	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1264	B₅H₉	pentaborane9
1265	C₅H₄	pentatetraene
1266	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1267	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1268	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1269	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1270	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1271	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1272	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1273	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1274	C₅H₆	Propellane	¹A₁	D_3h
1275	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1276	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1277	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1278	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1279	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1280	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1281	C₅H₈	1,4-Pentadiene	¹A	C₂
1282	C₅H₈	1-pentyne	¹A^'	C_s
1283	C₅H₈	2,3-Pentadiene	¹A	C₁
1284	C₅H₈	Bicyclo[1.1.1]pentane
1285	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1286	C₅H₈	Cyclopentene	¹A^'	C_s
1287	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1288	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1289	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1290	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1291	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1292	C₅H₁₀	Cyclopentane	¹A	C₁
1293	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1294	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1295	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1296	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1297	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1298	C₅H₁₂	Pentane	¹A₁	C_2v
1299	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1300	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1301	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1302	C₃H₂N₂	Malononitrile	¹A₁	C_s
1303	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1304	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1305	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1306	C₄H₄N	pyrrolide radical	²A₂	C_2v
1307	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1308	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1309	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1310	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1311	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1312	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1313	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1314	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1315	C₄H₅N	Pyrrole	¹A₁	C_2v
1316	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1317	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1318	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1319	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1320	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1321	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1322	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1323	C₅H₈	Spiropentane	¹A₁	D_2d
1324	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1325	C₄H₉N	Pyrrolidine	¹A^'	C_s
1326	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1327	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1328	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1329	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1330	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1331	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1332	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1333	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1334	B₂O₃	diboron trioxide
1335	B₂O₃	diboron trioxide
1336	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1337	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1338	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1339	PO₄^---	phosphate	¹A₁	T_d
1340	SO₄^--	sulfate	¹A₁	T_d
1341	HOONO₂	peroxy nitric acid	¹A	C₁
1342	HSO₄^-	bisulfate anion	¹A^'	C_s
1343	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1344	CHOCOOH	oxo acetic acid	¹A^'	C_s
1345	CHOOCHO	diformyl ether
1346	H₂SO₄	Sulfuric acid	¹A	C₁
1347	C₃H₃NO	Isoxazole	¹A^'	C_s
1348	C₃H₃NO	Oxazole	¹A^'	C_s
1349	C₃H₃NS	Thiazole
1350	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1351	H₃PO₄	Phosphoric Acid	¹A	C₃
1352	C₄H₄O	Furan	¹A₁	C₂
1353	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1354	C₄H₄S	Thiophene	¹A₁	C_2v
1355	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1356	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1357	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1358	C₃H₄O₂	propanedial	¹A	C₁
1359	C₃H₄O₂	propenalol	¹A^'	C_s
1360	HOCHCCHOH	allenediol	¹A	C₂
1361	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1362	C₂H₄O₃	trioxolane124	¹A	C₂
1363	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1364	CH₂CHCONH₂	Acrylamide	¹A	C_s
1365	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1366	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1367	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1368	H₂NCH₂COOH	Glycine	¹A^'	C_s
1369	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1370	C₄H₆O	cis-2-butenal	¹A	C_s
1371	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1372	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1373	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1374	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1375	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1376	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1377	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1378	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1379	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1380	CH₂CHSCHCH₂	Divinyl sulfide
1381	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1382	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1383	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1384	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1385	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1386	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1387	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1388	C₃H₇NO	dimethylformamide	¹A^'	C_s
1389	C₃H₇NO	Propanamide	¹A^'	C₁
1390	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1391	C₄H₈O	Cyclobutanol	¹A^'	C₁
1392	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1393	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1394	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1395	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1396	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1397	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1398	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1399	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1400	C₃H₈O₂	Propylene glycol	¹A	C₁
1401	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1402	C₄H₁₀O	1-Butanol	¹A^'	C_s
1403	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1404	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1405	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1406	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1407	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1408	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1409	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1410	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1411	C₄H₉SH	1-Butanethiol
1412	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1413	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1414	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1415	FNO₃	Fluorine nitrate	¹A^'	C_s
1416	ClONO₂	Chlorine nitrate	¹A^'	C_s
1417	ClO₄^-	perchlorate anion	¹A₁	T_d
1418	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1419	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1420	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1421	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1422	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1423	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1424	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1425	CF₄	Carbon tetrafluoride	¹A₁	T_d
1426	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1427	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1428	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1429	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1430	CCl₄	Carbon tetrachloride	¹A₁	T_d
1431	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1432	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1433	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1434	SCl₄	Sulfur tetrachloride
1435	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1436	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1437	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1438	HClO₄	perchloric acid	¹A	C_s
1439	HSO₃F	Fluorosulfonic acid	¹A	C₁
1440	CF₃OH	trifluoromethanol	¹A^'	C_s
1441	CH₂ClCCCl	1,3-dichloropropyne
1442	CHCl₂CCH	3,3-dichloropropyne
1443	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1444	CHCl₂CHO	dichloroacetaldehyde
1445	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1446	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1447	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1448	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1449	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1450	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1451	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1452	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1453	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1454	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1455	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1456	CH₂FCH₂CH₂F	1,3-difluoropropane
1457	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1458	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1459	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1460	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1461	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1462	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1463	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1464	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1465	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1466	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1467	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1468	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1469	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1470	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1471	C₂H₂N₂O	Furazan
1472	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1473	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1474	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1475	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1476	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1477	C₆H₄	Benzyne	¹A₁	C_2v
1478	C₆H₅	phenyl	²A₁	C_2v
1479	C₆H₅^-	phenyl anion	¹A₁	C_2v
1480	C₆H₆	Prismane
1481	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1482	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1483	C₆H₆	Benzene	¹A_1g	D_6h
1484	C₆H₆	Benzvalene	¹A₁	C_2v
1485	C₆H₆	Dewar Benzene
1486	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1487	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1488	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1489	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1490	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1491	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1492	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1493	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1494	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1495	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1496	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1497	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1498	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1499	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1500	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1501	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1502	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1503	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1504	C₆H₁₀	1-Hexyne	¹A^'	C_s
1505	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1506	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1507	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1508	C₆H₁₀	2-Hexyne	¹A^'	C₁
1509	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1510	C₆H₁₀	cyclohexene	¹A	C₂
1511	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1512	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1513	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1514	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1515	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1516	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1517	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1518	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1519	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1520	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1521	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1522	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1523	C₆H₁₂	Cyclohexane	¹A	twist boat
1524	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1525	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1526	C₆H₁₂	hex-1-ene	¹A^'	C_s
1527	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1528	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1529	C₆H₁₄	Hexane	¹A_g	C_2h
1530	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1531	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1532	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1533	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1534	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1535	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1536	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1537	CH₃N₅	5-Aminotetrazole	¹A	C₁
1538	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1539	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1540	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1541	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1542	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1543	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1544	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1545	C₅H₅N	Pyridine	¹A₁	C_2v
1546	B₃N₃H₆	borazine	¹A₁^'	D_3h
1547	C₆H₆	Fulvene	¹A₁	C_2v
1548	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1549	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1550	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1551	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1552	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1553	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1554	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1555	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1556	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1557	C₅H₉N	Pentanenitrile	¹A^'	C_s
1558	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1559	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1560	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1561	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1562	C₅H₁₁N	Piperidine	¹A^'	NH axial
1563	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1564	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1565	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1566	C₂O₄^--	oxalate anion	¹A₁	D_2d
1567	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1568	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1569	C₃H₂O₃	vinylene carbonate
1570	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1571	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1572	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1573	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1574	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1575	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1576	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1577	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1578	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1579	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1580	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1581	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1582	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1583	C₄H₅NS	4-Methylthiazole	¹A	C₁
1584	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1585	C₅H₆O	2H-Pyran
1586	C₅H₆O	2-methylfuran	¹A^'	C_s
1587	C₅H₆O	3-Methylfuran	¹A^'	C_s
1588	C₅H₆O	Pentadienal
1589	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1590	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1591	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1592	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1593	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1594	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1595	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1596	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1597	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1598	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1599	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1600	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1601	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1602	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1603	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1604	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1605	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1606	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1607	C₄H₇NO	Methacrylamide	¹A	C₁
1608	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1609	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1610	C₃H₇ONO	Propyl nitrite	¹A	C₁
1611	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1612	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1613	NH₂COOC₂H₅	Urethane	¹A	C₁
1614	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1615	C₅H₈O	Cyclopentanone	¹A	C₂
1616	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1617	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1618	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1619	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1620	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1621	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1622	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1623	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1624	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1625	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1626	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1627	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1628	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1629	C₄H₉NO	Butanamide	¹A	C₁
1630	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1631	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1632	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1633	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1634	C₅H₁₀O	2-Pentanone	¹A	C₁
1635	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1636	C₅H₁₀O	Cyclopentanol	¹A	C₁
1637	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1638	C₅H₁₀O	Pentanal	¹A^'	C₁
1639	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1640	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1641	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1642	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1643	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1644	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1645	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1646	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1647	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1648	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1649	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1650	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1651	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1652	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1653	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1654	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1655	C₅H₁₂O	2-Pentanol	¹A	C₁
1656	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1657	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1658	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1659	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1660	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1661	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1662	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1663	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1664	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1665	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1666	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1667	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1668	C₄F₂	difluorobutadiyne
1669	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1670	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1671	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1672	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1673	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1674	C₂ClF₃	Ethene, chlorotrifluoro-
1675	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1676	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1677	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1678	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1679	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1680	SiF₅^-	silicon pentafluoride anion
1681	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1682	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1683	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1684	SF₅	Sulfur pentafluoride	²A₁	C_4v
1685	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1686	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1687	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1688	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1689	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1690	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1691	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1692	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1693	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1694	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1695	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1696	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1697	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1698	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1699	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1700	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1701	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1702	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1703	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1704	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1705	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1706	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1707	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1708	C₄H₈O₂	Butanoic acid	¹A	C₁
1709	C₆H₅CH₂	benzyl radical	²B₁	C_s
1710	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1711	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1712	C₇H₈	Norbornadiene	¹A₁	C_2v
1713	C₇H₁₂	Norbornane	¹A₁	C_2v
1714	C₇H₁₄	cycloheptane	¹A	C₂
1715	C₇H₁₆	2-methylhexane	¹A	C₁
1716	C₇H₁₆	3-methylhexane	¹A	C₁
1717	C₇H₁₆	heptane	¹A₁	C_2v
1718	CH(CN)₃	tricyanomethane
1719	HN=C=C(CN)₂	Dicyanoketenimine
1720	C₆H₅NH₂	aniline	¹A^'	C_s
1721	C₆H₁₃N	cyclohexanamine	¹A	C₁
1722	C₆H₁₅N	triethylamine	¹A	C₃
1723	N₂O₅	Dinitrogen pentoxide		C₂
1724	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1725	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1726	C₅H₄O₂	furfural	¹A^'	OCCO cis
1727	C₅H₄O₂	furfural	¹A^'	OCCO trans
1728	C₆H₅O	phenoxy radical	²B₁	C_2v
1729	C₆H₅OH	phenol	¹A^'	C_s
1730	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1731	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1732	C₅H₈O₂	Acetylacetone	¹A	C₂
1733	C₇H₁₀	Norbornene
1734	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1735	C₆H₁₂O	Oxepane
1736	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1737	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1738	F₂CCCF₂	tetrafluoroallene
1739	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1740	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1741	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1742	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1743	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1744	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1745	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1746	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1747	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1748	C₈H₆	Calicene	¹A₁	C_2v
1749	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1750	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1751	C₈H₆	Pentalene	¹A_g	C_2h
1752	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1753	C₈H₈	cubane	¹A_1G	O_h
1754	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1755	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1756	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1757	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1758	C₈H₁₆	cyclooctane	¹A₁	D_4d
1759	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1760	C₈H₁₈	Octane	¹A_G	C_2h
1761	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1762	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1763	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1764	S₄N₄	Tetrasulfur tetranitride
1765	S₈	Octasulfur	¹A₁	D_4d
1766	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1767	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1768	C₆H₅OCH₃	Anisole	¹A^'	C_s
1769	C₅H₉NO₂	Proline	¹A	C₁
1770	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1771	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1772	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1773	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1774	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1775	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1776	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1777	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1778	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1779	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1780	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1781	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1782	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1783	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1784	C₆H₄Cl₂	1,4-dichlorobenzene
1785	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1786	C₉H₈	Indene	¹A^'	C_s
1787	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1788	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1789	C₉H₂₀	Nonane	¹A₁	C_2v
1790	C(CN)₄	tetracyanomethane	¹A₁	T_d
1791	C₅H₄N₄	purine	¹A	C_s
1792	C₈H₇N	Indole	¹A^'	C_s
1793	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1794	C₆H₅COOH	benzoic acid	¹A^'	C_s
1795	CH₃COC₆H₅	acetophenone	¹A	C₁
1796	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1797	C₃F₆	hexafluoropropene
1798	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1799	C₈H₁₈O	1-Octanol
1800	C₁₀H₈	Azulene	¹A₁	C_2v
1801	C₁₀H₈	naphthalene	¹A_g	D_2h
1802	C₁₀H₁₀	bullvalene
1803	C₁₀H₁₆	adamantane	¹A₁	T_d
1804	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1805	C₁₀H₂₂	Decane	¹A_G	C_2h
1806	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1807	C₄F₆	perfluorobutadiene	¹A	C₂
1808	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1809	C₃F₈	perfluoropropane	¹A₁	C_2v
1810	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1811	C₁₂H₈	biphenylene	¹A_g	D_2h
1812	C₁₂H₁₀	biphenyl	¹A	D₂
1813	C₁₂H₁₀	Heptalene	¹A	C₂
1814	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1815	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
1816	S₂F₁₀	disulphur decafluoride
1817	C₁₃H₁₀	Fluorene
1818	C₁₄H₁₀	Anthracene	¹A_g	D_2h
1819	C₁₄H₁₄	Bibenzyl	¹A	C₂
1820	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1821	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1822	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1823	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1824	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1825	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	He	Helium atom	he
4	He^-	Helium atom anion	he-
5	He⁺	Helium atom cation	he+
6	HeH	Helium hydride	heh
7	He₂⁺	helium diatomic cation	he2+
8	Li⁺	Lithium atom cation	li+
9	Na⁺	Sodium atom cation	na+
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	KH	Potassium hydride	kh
17	KH⁺	Potassium hydrogen cation	kh+
18	CuH	Copper monohydride	cuh
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	CaH	Calcium monohydride	cah
26	CaH⁺	Calcium monohydride cation	cah+
27	TiH	Titanium monohydride	tih
28	ZnH	Zinc monohydride	znh
29	ZnH⁺	Zinc, protonated	znh+
30	CaH₂	Calcium Hydride	cah2
31	ZnH₂	Zinc hydride	znh2
32	Sc	Scandium atom	sc
33	Sc⁺	Scandium cation	sc+
34	Ga	Gallium atom	ga
35	Ga^-	Gallium atom anion	ga-
36	Ga⁺	Gallium atom cation	ga+
37	ScH	Scandium monohydride	sch
38	ScH⁺	Scandium monohydride cation	sch+
39	GaH	Gallium monohydride	gah
40	GaH⁺	Gallium monohydride cation	gah+
41	ScH₃	Scandium trihydride	sch3
42	GaH₃	Gallium trihydride	gah3
43	Ti	Titanium atom	ti
44	Ti^-	Titanium atom anion	ti-
45	Ti⁺	Titanium atom cation	ti+
46	Ge	Germanium atom	ge
47	Ge^-	Germanium anion	ge-
48	Ge⁺	Germanium cation	ge+
49	Sn	Tin atom	sn
50	Sn⁺	Tin cation	sn+
51	GeH	germylidene	geh
52	GeH⁺	Germaniun monohyrdide cation	geh+
53	GeH₂	germylene	geh2
54	GeH₂^-	germylene anion	geh2-
55	GeH₃	Germyl radical	geh3
56	GeH₃⁺	germyl cation	geh3+
57	SiH₄⁺	Silane cation	sih4+
58	GeH₄	Germane	geh4
59	SnH₄	Stannane	snh4
60	V	Vanadium atom	v
61	V⁺	Vanadium atom cation	v+
62	As	Arsenic atomic	as
63	As^-	Arsenic anion	as-
64	As⁺	Arsenic cation	as+
65	Sb	Antimony atom	sb
66	AsH	Arsenic monohydride	ash
67	AsH⁺	Arsenic monohydride cation	ash+
68	SbH	Antimony monohydride	sbh
69	AsH₂	Arsenic dihydride	ash2
70	AsH₂⁺	Arsenic dihydride cation	ash2+
71	AsH₃	Arsine	ash3
72	AsH₃⁺	Arsine cation	ash3+
73	SbH₃	Stibine	sbh3
74	AsH₄⁺	Arsonium	ash4+
75	Cr	Chromium atom	cr
76	Se	Selenium atom	se
77	Se^-	Selenium atom anion	se-
78	Se⁺	Selenium atom cation	se+
79	Te	Tellurium atom	te
80	Te⁺	Tellurium atom cation	te+
81	CrH	Chromium hydride	crh
82	CrH⁺	Chromium hydride cation	crh+
83	HSe	Selenium monohydride	hse
84	HSe^-	selenium monohydride anion	hse-
85	HSe⁺	selenium monohydride cation	hse+
86	TeH	Telluryl radical	teh
87	H₂Se	Hydrogen selenide	h2se
88	H₂Se⁺	Hydrogen selenide cation	h2se+
89	H₂Te	Hydrogen Telluride	h2te
90	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
91	Mn	Manganese atom	mn
92	Br	Bromine atom	br
93	Br^-	Bromine atom anion	br-
94	Br⁺	Bromine atom cation	br+
95	I	Iodine atom	iodine
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	HBr	hydrogen bromide	hbr
99	HBr^-	hydrogen bromide anion	hbr-
100	HBr⁺	hydrogen bromide cation	hbr+
101	HI	Hydrogen iodide	hi
102	HI⁺	Hydrogen iodide cation	hi+
103	H₂Br⁺	protonated hydrogen bromide	h2br+
104	H₂I⁺	Iodonium	h2i+
105	Ne^-	Neon atom anion	ne-
106	Ne⁺	Neon atom cation	ne+
107	Ar^-	Argon atom anion	ar-
108	Ar⁺	Argon atom cation	ar+
109	Fe	Iron atom	fe
110	Kr	Krypton atom	kr
111	Kr⁺	Krypton cation	kr+
112	Xe	Xenon atom	xe
113	NeH	neon hydrogen	neh
114	NeH⁺	neon hydrogen cation	neh+
115	ArH⁺	Argon hydride cation	arh+
116	KrH⁺	Protonated Krypton	krh+
117	XeH⁺	Xenon, protonated	xeh+
118	H₂Ar	H2 Ar dimer	h2ar
119	Co	Cobalt atom	cobalt
120	Ni	Nickel atom	ni
121	LiK	Lithium Potassium	lik
122	NaK	Sodium Potassium	nak
123	NaK⁺	Sodium Potassium diatomic cation	nak+
124	K₂	Potassium diatomic	k2
125	Cu₂	Copper diatomic	cu2
126	Ca₂	Calcium diatomic	ca2
127	BGa	Boron Gallium	bga
128	AlGa	Aluminum Gallium	alga
129	Ga₂	Gallium diatomic	ga2
130	Al₂H₆	dialane	al2h6
131	Ga₂H₆	digallane	ga2h6
132	CaC	Calcium monocarbide	cac
133	GeC	Germanium monocarbide	gec
134	SiGe	Silicon Germanium	sige
135	Ge₂	Germanium diatomic	ge2
136	ZnCH₂	Zinc methylene	znch2
137	CuCH₃	monomethyl copper	cuch3
138	ZnCH₃	Zinc monomethyl	znch3
139	GeH₃CH₃	methyl germane	geh3ch3
140	GaN	Gallium mononitride	gan
141	GaP	Gallium monophosphide	gap
142	GaAs	Gallium arsenide	gaas
143	SiN	Silicon nitride	sin
144	TiN	Titanium mononitride	tin
145	AsN	Arsenic mononitride	asn
146	AsP	Arsenic monophosphide	asp
147	SbN	Antimony nitride	sbn
148	As₂	Arsenic diatomic	as2
149	KO	Potassium monoxide	ko
150	KO⁺	Potassium monoxide cation	ko+
151	CuO	Copper Monoxide	cuo
152	LiSe	Lithium monoselenide	lise
153	CaO	Calcium monoxide	cao
154	CaS	Calcium sulfide	cas
155	ZnO	zinc monoxide	zno
156	ZnS	Zinc sulfide	zns
157	AlS⁺	aluminum monosulfide cation	als+
158	ScO	Scandium monoxide	sco
159	GaO	Gallium monoxide	gao
160	GaS	Gallium monosulfide	gas
161	TiO	Titanium monoxide	tio
162	CSe	Carbon monoselenide	cse
163	CSe^-	Carbon monoselenide anion	cse-
164	CSe⁺	Carbon monoselenide cation	cse+
165	GeO	Germanium monoxide	geo
166	GeO⁺	Germanium monoxide cation	geo+
167	GeS	Germanium monosulfide	ges
168	SiSe	Silicon Monoselenide	sise
169	SiSe⁺	Silicon Monoselenide cation	sise+
170	GeSe	Germanium monoselenide	gese
171	VO	Vanadium monoxide	vo
172	AsO	Arsenic monoxide	aso
173	NSe	Nitrogen monoselenide	nse
174	AsS	Arsenic monosulfide	ass
175	PSe	Phosphorus monoselenide	pse
176	AsSe	Arsenic monoselenide	asse
177	SeO	Selenium monoxide	seo
178	SeO^-	selenium monoxide anion	seo-
179	SeO⁺	selenium monoxide cation	seo+
180	SeS	Selenium monosulfide	ses
181	SeS^-	selenium monosulfide anion	ses-
182	SeS⁺	selenium monosulfide cation	ses+
183	TeO	Tellurium monoxide	teo
184	Se₂	Selenium diatomic	se2
185	Se₂^-	selenium diatomic anion	se2-
186	Se₂⁺	selenium diatomic cation	se2+
187	Te₂	Tellurium diatomic	te2
188	KOH	Potassium hydroxide	koh
189	CaOH	Calcium monohydroxide	caoh
190	H₂CSe	Selenoformaldehyde	h2cse
191	H₂Se₂	hydrogen diselenide	h2se2
192	CH₃S	thiomethoxy	ch3s
193	CH₃SeH	Methane selenol	ch3seh
194	H₂ONH₃	Water Ammonia Dimer	h2onh3
195	KF	Potassium Fluoride	kf
196	KCl	Potassium Chloride	kcl
197	CuF	Copper monofluoride	cuf
198	LiBr	Lithium Bromide	libr
199	LiBr^-	lithium bromide anion	libr-
200	LiBr⁺	lithium bromide cation	libr+
201	CuCl	Copper monochloride	cucl
202	NaBr	Sodium Bromide	nabr
203	NaBr^-	sodium bromide anion	nabr-
204	NaBr⁺	sodium bromide cation	nabr+
205	KBr	Potassium Bromide	kbr
206	LiI	Lithium Iodide	lii
207	NaI	Sodium Iodide	nai
208	KI	Potassium Iodide	ki
209	CaF	Calcium monofluoride	caf
210	CaCl	calcium monochloride	cacl
211	TiCl	Titanium Monochloride	ticl
212	ZnF	Zinc monofluoride	znf
213	ZnF^-	Zinc monofluoride anion	znf-
214	ZnF⁺	Zinc monofluoride cation	znf+
215	ZnCl	Zinc monochloride	zncl
216	CaBr	Calcium monobromide	cabr
217	ScF	Scandium monofluoride	scf
218	BBr	Boron monobromide	bbr
219	GaF	Gallium monofluoride	gaf
220	GaF⁺	Gallium monofluoride cation	gaf+
221	AlBr	Aluminum monobromide	albr
222	GaCl	Gallium monochloride	gacl
223	GaCl⁺	Gallium monochloride cation	gacl+
224	AlI	Aluminum monoiodide	ali
225	GaBr	Gallium monobromide	gabr
226	SiF	silicon monofluoride	sif
227	CBr	Carbon monobromide	cbr
228	GeF	Germanium monofluoride	gef
229	GeF⁺	Germanium monofluoride cation	gef+
230	GeCl	Germanium monochloride	gecl
231	GeCl⁺	Germanium monochloride cation	gecl+
232	SiBr	Silicon monobromide	sibr
233	SiBr⁺	Silicon monobromide cation	sibr+
234	AsF	Arsenic monofluoride	asf
235	NBr	nitrogen monobromide	nbr
236	AsCl	Arsenic monochloride	ascl
237	PBr	Phosphorus monobromide	pbr
238	SbF	Antimony monofluoride	sbf
239	SbCl	Antimony monochloride	sbcl
240	BrO	Bromine monoxide	bro
241	BrO^-	Bromine monoxide anion	bro-
242	BrO⁺	Bromine monoxide cation	bro+
243	SeF	Selenium monofluoride	sef
244	SBr	Sulfur monobromide radical	sbr
245	SBr⁺	Sulfur monobromide cation	sbr+
246	SeCl	Selenium monochloride	secl
247	IO	Iodine monoxide	io
248	SeBr	Selenium monobromide	sebr
249	BrCl	Bromine monochloride	brcl
250	BrF	Bromine monofluoride	brf
251	BrF^-	bromine fluoride anion	brf-
252	BrF⁺	bromine fluoride cation	brf+
253	BrCl^-	bromine chloride anion	brcl-
254	BrCl⁺	bromine chloride cation	brcl+
255	IF	Iodine monofluoride	if
256	Br₂	Bromine diatomic	br2
257	Br₂^-	bromine diatomic anion	br2-
258	Br₂⁺	bromine diatomic cation	br2+
259	ICl	Iodine monochloride	icl
260	IBr	Iodine monobromide	ibr
261	I₂	Iodine diatomic	i2
262	I₂⁺	Iodine diatomic cation	i2+
263	HSiBr	monobromosilylene	hsibr
264	CHBr	bromomethylene	chbr
265	HOBr	Hypobromous acid	hobr
266	HOBr⁺	Hypobromous acid cation	hobr+
267	HOI	Hypoiodous acid	hoi
268	FHF	Hydrogen difluoride	fhf
269	CH₂Br	bromomethyl radical	ch2br
270	H₂F₂	Hydrogen fluoride dimer	h2f2
271	CH₃Br	methyl bromide	ch3br
272	GeH₃F	monofluorogermane	geh3f
273	GeH₃Cl	monochlorogermane	geh3cl
274	SiH₃Br	bromosilane	sih3br
275	CH₃I	methyl iodide	ch3i
276	SiH₃I	Silyl Iodide	sih3i
277	LiNe⁺	Lithium Neon cation	line+
278	Ne₂	Neon diatomic	ne2
279	Ne₂⁺	Neon diatomic cation	ne2+
280	Ar₂	Argon diatomic	ar2
281	Ar₂⁺	Argon diatomic cation	ar2+
282	Zn(CH₃)₂	dimethyl zinc	dmz
283	KCN	Potassium cyanide	kcn
284	CuCN	Copper cyanide	cucn
285	ZnCN	Zinc monocyanide	zncn
286	ZnNC	Zinc isocyanide	znnc
287	HCNN	diazomethyl radical	hcnn
288	NH₂BHNH₂	diaminoborane	nh2bhnh2
289	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
290	TiO₂	Titanium dioxide	tio2
291	GeO₂	Germanium dioxide	geo2
292	OCSe	Carbonyl selenide	ocse
293	SCSe	Carbon sulfide selenide	scse
294	GeS₂	Germanium disulfide	ges2
295	CSe₂	Carbon diselenide	cse2
296	SCTe	Carbon sulfide Telluride	scte
297	AsO₂	Aresenic dioxide	aso2
298	SeO₂	Selenium dioxide	seo2
299	SeO₂⁺	Selenium dioxide cation	seo2+
300	TeO₂	Tellurium Dioxide	teo2
301	CS₂H⁺	Carbon disulfide, protonated	cs2h+
302	HNNO	nitrosoazane	hnno
303	HNO₂⁺	nitrous acid cation	hno2+
304	CH₃CO^-	Acetyl anion	ch3co-
305	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
306	H₂OH₂CO	water formaldehyde dimer	h2oh2co
307	CH₃SeCH₃	dimethylselenide	dmse
308	CH₃OHH₂O	methanol water dimer	ch3ohh2o
309	H₂OCH₃OH	water methanol dimer	h2och3oh
310	CuF₂	Copper difluoride	cuf2
311	ZnF₂	Zinc difluoride	znf2
312	BrCN	Cyanogen bromide	brcn
313	ICN	Cyanogen iodide	icn
314	CaCl₂	Calcium Chloride	cacl2
315	ZnCl₂	Zinc dichloride	zncl2
316	BeBr₂	Beryllium bromide	bebr2
317	CaBr₂	Calcium dibromide	cabr2
318	CaF₂	Calcium difluoride	caf2
319	BrNO	Nitrosyl bromide	brno
320	INO	Nitrosyl iodide	ino
321	GeF₂	Germanium difluoride	gef2
322	GeCl₂	Germanium dichloride	gecl2
323	CBr₂	dibromomethylene	cbr2
324	FOO	Dioxygen monofluoride radical	foo
325	BrOO	Bromine dioxide	broo
326	OBrO	Bromine dioxide radical	obro
327	SeF₂	Selenium difluoride	sef2
328	BrOCl	Bromine hypochlorite	brocl
329	SeCl₂	Selenium Dichloride	secl2
330	SBr₂	Sulfur dibromide	sbr2
331	SeBr₂	Selenium dibromide	sebr2
332	BrOBr	Bromine oxide	brobr
333	Br₃^-	tribromide anion	br3-
334	I₃^-	triiodide	i3-
335	HCCBr	bromoacetylene	hccbr
336	COHBr	Formyl bromide	cohbr
337	CHBr₂	dibromomethyl radical	chbr2
338	CH₂BrF	Methane, bromofluoro-	ch2fbr
339	CH₂BrCl	Methane, bromochloro-	ch2clbr
340	CH₂FI	fluoroiodomethane	ch2fi
341	CH₂Br₂	dibromomethane	ch2br2
342	CH₂ClI	chloroiodomethane	ch2cli
343	CH₂BrI	bromoiodomethane	ch2bri
344	CH₂I₂	Diiodomethane	ch2i2
345	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
346	CH₂CHF⁺	fluoroethene cation	ch2chf+
347	C₂H₃Br	vinyl bromide	c2h3br
348	C₂H₃I	Vinyl iodide	c2h3i
349	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
350	C₂H₅Br	Ethyl bromide	etbr
351	C₂H₅I	Ethyl iodide	c2h5i
352	KrF₂	Krypton difluoride	krf2
353	XeF₂	Xenon difluoride	xef2
354	B(CH₃)₃	trimethylborane	bme3
355	SiH(CH₃)₃	trimethylsilane	trimsi
356	As₄	Arsenic tetramer	as4
357	C₃H₇N	Azetidine	azet
358	As(CH₃)₃	trimethyl arsine	tmas
359	Li₂O₂	dilithium dioxide	li2o2
360	Na₂O₂	disodium dioxide	na2o2
361	K₂O₂	dipotassium dioxide	k2o2
362	SeO₃	selenium trioxide	seo3
363	TeO₃	Tellurium trioxide	teo3
364	C₂H₂CO	cyclopropenone	c2h2co
365	HCCCHO	2-propynal	hcccho
366	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
367	H₂CS₃	thiocarbonic acid	h2cs3
368	C₃H₄O	2-Propyn-1-ol	c107197
369	C₃H₄O	Methylketene	c6004440
370	NH₂CONH₂⁺	Urea cation	urea+
371	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
372	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
373	HCOOHH₂O	Formic acid water dimer	hcoohh2o
374	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
375	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
376	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
377	Na₂F₂	Sodium Fluoride Dimer	na2f2
378	BrONO	Bromine nitrite	brono
379	COBr₂	Carbonic dibromide	cobr2
380	ScF₃	Scandium trifluoride	ScF3
381	GaF₃	Gallium trifluoride	gaf3
382	GaCl₃	Gallium trichloride	gacl3
383	BBr₃	Boron tribromide	bbr3
384	AlBr₃	Aluminum Bromide	albr3
385	ClO₃	Chlorine trioxide	clo3
386	BrO₃^-	Bromate anion	bro3-
387	CBr₃	tribromomethyl radical	cbr3
388	SeOCl₂	selenium oxychloride	seocl2
389	AsF₃	Arsenic trifluoride	asf3
390	SbF₃	Antimony Trifluoride	sbf3
391	AsCl₃	Arsenous trichloride	ascl3
392	SbCl₃	Antimony Trichloride	sbcl3
393	NBr₃	Nitrogen Tribromide	nbr3
394	PBr₃	Phosphorus tribromide	pbr3
395	AsBr₃	Arsenic tribromide	asbr3
396	NI₃	Nitrogen triiodide	ni3
397	PI₃	Phosphorus triiodide	pi3
398	BrF₃	Bromine trifluoride	brf3
399	IF₃	iodone trifluoride	if3
400	CHBrF₂	Methane, bromodifluoro-	chbrf2
401	CHFClBr	fluorochlorobromomethane	chfclbr
402	CHBrCl₂	Methane, bromodichloro-	chbrcl2
403	CHF₂I	difluoroiodomethane	chf2i
404	CHBr₂F	dibromofluoromethane	chbr2f
405	CHFClI	fluorochloroiodomethane	chfcli
406	CHCl₂I	dichloroiodomethane	chcl2i
407	CHClBr₂	Methane, dibromochloro-	chclbr2
408	CHBr₃	bromoform	chbr3
409	CHI₃	Iodoform	chi3
410	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
411	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
412	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
413	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
414	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
415	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
416	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
417	CH₂CFCH₃	2-fluoropropene	2fpro
418	CH₃CH₂CH₂Br	n-propyl bromide	prbr
419	CH₃CHBrCH₃	i-propyl bromide	iprbr
420	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
421	C₅H₇	1,3-pentadienyl radical	pdyl
422	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
423	C₂H₃N₃	1H-1,2,4-Triazole	c288880
424	C₄H₅N	2H-pyrrole	pyrrole2
425	C₄H₅N	3H-pyrrole	pyrrole3
426	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
427	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
428	CaCO₃	Calcium Carbonate	caco3
429	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
430	H₂SeO₄	Selenic acid	h2seo4
431	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
432	C₄H₄O⁺	Furan cation	furan+
433	C₄H₄Se	selenophene	c4h4se
434	C₄H₈O	Furan, tetrahydro-	thf
435	C₄H₁₀O⁺	1-Butanol cation	butanol1+
436	BrONO₂	Bromine nitrate	brono2
437	TiCl₄	Titanium tetrachloride	ticl4
438	TiF₄	Titanium tetrafluoride	tif4
439	CF₃Br	Bromotrifluoromethane	cf3br
440	GeF₄	Germanium tetrafluoride	gef4
441	CCl₄⁺	Carbon tetrachloride cation	ccl4+
442	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
443	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
444	CF₃I	trifluoroiodomethane	cf3i
445	CBrCl₃	Methane, bromotrichloro-	cbrcl3
446	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
447	GeCl₄	Germanium Tetrachloride	gecl4
448	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
449	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
450	CCl₃I	trichloroiodomethane	ccl3i
451	CFBr₃	fluorotribromomethane	cfbr3
452	CFClBrI	fluorochlorobromoiodomethane	cfclbri
453	CBr₃Cl	tribromochloromethane	cbr3cl
454	CF₂I₂	difluorodiiodomethane	cf2i2
455	CBr₄	Carbon tetrabromide	cbr4
456	CCl₂I₂	dichlorodiiodomethane	ccl2i2
457	SiBr₄	Silicon tetrabromide	sibr4
458	CBr₃I	tribromoiododmethane	cbr3i
459	GeBr₄	Germanium tetrabromide	gebr4
460	CI₄	tetraiodomethane	ci4
461	SiI₄	silicon tetraiodide	sii4
462	SeF₄	Selenium tetrafluoride	sef4
463	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
464	CHClCCHCl	1,3-dichloroallene	chclcchcl
465	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
466	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
467	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
468	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
469	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
470	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
471	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
472	C₄H₉F	1-fluorobutane	butaf1
473	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
474	XeF₄	Xenon tetrafluoride	xef4
475	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
476	C₆H₆⁺	Benzene cation	c6h6+
477	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
478	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
479	C₆H₁₂	(E)-2-Hexene	e2hexene
480	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
481	C₆H₁₂	3-methylenepentane	c760214
482	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
483	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
484	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
485	C₅H₅N	E-2,4-pentadienenitrile	bdcn
486	Li₂CO₃	Lithium Carbonate	li2co3
487	C₄H₄O₂	2(5H)-Furanone	furanone
488	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
489	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
490	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
491	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
492	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
493	CH₃CH(NH₂)COOH	Alanine	alanine
494	NH₂CH₂CH₂COOH	β–alanine	betaalanine
495	C₅H₁₂O	3-Pentanol	pentan3ol
496	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
497	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
498	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
499	C₂FCl₃	fluorotrichloroethene	c2fcl3
500	C₂Br₄	tetrabromoethene	c2br4
501	AsF₅	Arsenic pentafluoride	asf5
502	SbCl₅	Antimony pentachloride	sbcl5
503	BrF₅	bromine pentafluoride	brf5
504	IF₅	pentafluoroiodine	if5
505	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
506	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
507	C₆H₅CH₃	toluene	toluene
508	C₇H₈	cycloheptatriene	cht
509	C₇H₈	Quadricyclane	qucy
510	C₆H₇N	2-Methylpyridine	mp
511	C₆H₁₃N	2-Methylpiperidine	pip2m
512	C₅H₅NO	2(1H)-Pyridinone	c72762006
513	C₅H₅NO	2(3H)-Pyridinone	c9000048
514	C₅H₅NO	2(5H)-Pyridinone	c9000037
515	C₅H₅NO	2-Pyridinol	c109104
516	C₅H₅NO	3(2H)-Pyridinone	c9000004
517	C₅H₅NO	3(4H)-Pyridinone	c9000026
518	C₅H₅NO	3(6H)-Pyridinone	c9000015
519	C₅H₅NO	3-Pyridinol	c109002
520	C₅H₅NO	4(1H)-Pryidinone	c9000060
521	C₅H₅NO	4(3H)-Pryidinone	c9000059
522	C₅H₅NO	4-Pyridinol	c626642
523	C₆H₆O	2,4-Cyclohexadienone	c24599573
524	C₆H₅SH	Benzenethiol	phsh
525	C₄H₈O₂S	Sulfolane	sulfolane
526	CH(C₂H₃)₃	trivinyl methane	tvm
527	C₆H₁₂O	hexanal	c6h12o
528	CF₃COCl	trifluoroacetyl chloride	cf3cocl
529	SeF₆	Selenium hexafluoride	sef6
530	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
531	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
532	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
533	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
534	C₆H₅Br	bromobenzene	bzbr
535	CH₃C₆H₄CH₃	meta-xylene	mxylene
536	CH₃C₆H₄CH₃	paraxylene	pxylene
537	C₄O₄^--	squarate dianion	c4o4--
538	C₄H₄N₂O₂	Uracil	uracil
539	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
540	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
541	IF₇	Iodine heptafluoride	if7
542	C₆H₄F₂	metadifluorobenzene	mdfb
543	C₆H₅NO₂	Nitrobenzene	c6h5no2
544	C₆N₄^-	tetracyanoethylene anion	tcne-
545	Fe(CO)₅	Iron pentacarbonyl	ipc
546	Fe(C₅H₅)₂	ferrocene	fecp2
547	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
548	C₁₂H₈	Acenaphthylene	acenaph
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