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	hartrees
Energy at 0K	-2556.352161
Energy at 298.15K	-2556.354447
HF Energy	-2556.352161
Nuclear repulsion energy	308.601285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3147	1.07
2	A₁	3110	3093	7.68
3	A₁	1406	1399	12.58
4	A₁	1328	1320	5.24
5	A₁	1076	1070	1.65
6	A₁	1004	999	2.74
7	A₁	735	731	17.70
8	A₁	443	441	0.11
9	A₂	891	886	0.00
10	A₂	656	653	0.00
11	A₂	536	533	0.00
12	B₁	851	847	0.31
13	B₁	683	679	122.89
14	B₁	390	387	2.36
15	B₂	3162	3145	0.67
16	B₂	3096	3079	3.64
17	B₂	1500	1492	1.01
18	B₂	1231	1224	20.69
19	B₂	1074	1068	0.89
20	B₂	811	807	0.80
21	B₂	591	588	0.81

Atom	y (Å)	z (Å)
Se1	0.000	0.922
C2	1.300	-0.452
C3	-1.300	-0.452
C4	0.717	-1.690
C5	-0.717	-1.690
H6	2.355	-0.209
H7	-2.355	-0.209
H8	1.304	-2.607
H9	-1.304	-2.607

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8907	1.8907	2.7087	2.7087	2.6125	2.6125	3.7615	3.7615
C2	1.8907		2.5991	1.3688	2.3670	1.0831	3.6627	2.1552	3.3796
C3	1.8907	2.5991		2.3670	1.3688	3.6627	1.0831	3.3796	2.1552
C4	2.7087	1.3688	2.3670		1.4348	2.2083	3.4110	1.0879	2.2191
C5	2.7087	2.3670	1.3688	1.4348		3.4110	2.2083	2.2191	1.0879
H6	2.6125	1.0831	3.6627	2.2083	3.4110		4.7103	2.6181	4.3744
H7	2.6125	3.6627	1.0831	3.4110	2.2083	4.7103		4.3744	2.6181
H8	3.7615	2.1552	3.3796	1.0879	2.2191	2.6181	4.3744		2.6074
H9	3.7615	3.3796	2.1552	2.2191	1.0879	4.3744	2.6181	2.6074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.408	Se1	C2	H6	120.484
Se1	C3	C5	111.408	Se1	C3	H7	120.484
C2	Se1	C3	86.843	C2	C4	C5	115.171
C2	C4	H8	122.219	C3	C5	C4	115.171
C3	C5	H9	122.219	C4	C2	H6	128.108
C4	C5	H9	122.611	C5	C3	H7	128.108
C5	C4	H8	122.611

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Se	0.188
2	C	-0.262
3	C	-0.262
4	C	-0.137
5	C	-0.137
6	H	0.164
7	H	0.164
8	H	0.141
9	H	0.141

<r²>	145.997
(<r²>)^1/2	12.083

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)