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	hartrees
Energy at 0K	-2556.368360
Energy at 298.15K	-2556.370801
HF Energy	-2556.368360
Nuclear repulsion energy	312.139485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3242	1.64
2	A₁	3193	3193	7.94
3	A₁	1460	1460	13.86
4	A₁	1376	1376	3.37
5	A₁	1100	1100	2.46
6	A₁	1039	1039	2.66
7	A₁	776	776	18.74
8	A₁	462	462	0.01
9	A₂	926	926	0.00
10	A₂	689	689	0.00
11	A₂	553	553	0.00
12	B₁	889	889	0.04
13	B₁	716	716	122.77
14	B₁	404	404	2.05
15	B₂	3240	3240	0.92
16	B₂	3179	3179	4.22
17	B₂	1556	1556	0.48
18	B₂	1271	1271	19.22
19	B₂	1103	1103	1.12
20	B₂	833	833	1.10
21	B₂	640	640	0.85

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.285	-0.437
C3	-1.285	-0.437
C4	0.713	-1.673
C5	-0.713	-1.673
H6	2.337	-0.195
H7	-2.337	-0.195
H8	1.299	-2.584
H9	-1.299	-2.584

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8608	1.8608	2.6780	2.6780	2.5840	2.5840	3.7259	3.7259
C2	1.8608		2.5710	1.3617	2.3501	1.0787	3.6302	2.1465	3.3599
C3	1.8608	2.5710		2.3501	1.3617	3.6302	1.0787	3.3599	2.1465
C4	2.6780	1.3617	2.3501		1.4269	2.1953	3.3893	1.0830	2.2094
C5	2.6780	2.3501	1.3617	1.4269		3.3893	2.1953	2.2094	1.0830
H6	2.5840	1.0787	3.6302	2.1953	3.3893		4.6733	2.6042	4.3506
H7	2.5840	3.6302	1.0787	3.3893	2.1953	4.6733		4.3506	2.6042
H8	3.7259	2.1465	3.3599	1.0830	2.2094	2.6042	4.3506		2.5989
H9	3.7259	3.3599	2.1465	2.2094	1.0830	4.3506	2.6042	2.5989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.467	Se1	C2	H6	120.714
Se1	C3	C5	111.467	Se1	C3	H7	120.714
C2	Se1	C3	87.388	C2	C4	C5	114.839
C2	C4	H8	122.402	C3	C5	C4	114.839
C3	C5	H9	122.402	C4	C2	H6	127.819
C4	C5	H9	122.759	C5	C3	H7	127.819
C5	C4	H8	122.759

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/Def2TZVPP

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	0.167
2	C	-0.137
3	C	-0.137
4	C	-0.111
5	C	-0.111
6	H	0.085
7	H	0.085
8	H	0.081
9	H	0.081

<r²>	142.817
(<r²>)^1/2	11.951

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)