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	hartrees
Energy at 0K	-2557.480167
Energy at 298.15K	-2557.482435
HF Energy	-2557.480167
Nuclear repulsion energy	309.294366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3190	1.81
2	A₁	3136	3136	19.15
3	A₁	1437	1437	13.58
4	A₁	1346	1346	3.15
5	A₁	1082	1082	2.61
6	A₁	1019	1019	2.90
7	A₁	745	745	19.08
8	A₁	452	452	0.16
9	A₂	866	866	0.00
10	A₂	641	641	0.00
11	A₂	531	531	0.00
12	B₁	824	824	0.23
13	B₁	675	675	135.67
14	B₁	389	389	2.96
15	B₂	3187	3187	8.52
16	B₂	3121	3121	7.47
17	B₂	1526	1526	0.34
18	B₂	1238	1238	23.04
19	B₂	1083	1083	1.24
20	B₂	826	826	0.89
21	B₂	601	601	0.79

Atom	y (Å)	z (Å)
Se1	0.000	0.919
C2	1.296	-0.448
C3	-1.296	-0.448
C4	0.717	-1.688
C5	-0.717	-1.688
H6	2.352	-0.203
H7	-2.352	-0.203
H8	1.305	-2.604
H9	-1.305	-2.604

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8834	1.8834	2.7034	2.7034	2.6061	2.6061	3.7567	3.7567
C2	1.8834		2.5917	1.3685	2.3640	1.0843	3.6562	2.1560	3.3785
C3	1.8834	2.5917		2.3640	1.3685	3.6562	1.0843	3.3785	2.1560
C4	2.7034	1.3685	2.3640		1.4338	2.2086	3.4093	1.0887	2.2200
C5	2.7034	2.3640	1.3685	1.4338		3.4093	2.2086	2.2200	1.0887
H6	2.6061	1.0843	3.6562	2.2086	3.4093		4.7044	2.6190	4.3749
H7	2.6061	3.6562	1.0843	3.4093	2.2086	4.7044		4.3749	2.6190
H8	3.7567	2.1560	3.3785	1.0887	2.2200	2.6190	4.3749		2.6105
H9	3.7567	3.3785	2.1560	2.2200	1.0887	4.3749	2.6190	2.6105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.494	Se1	C2	H6	120.442
Se1	C3	C5	111.494	Se1	C3	H7	120.442
C2	Se1	C3	86.954	C2	C4	C5	115.029
C2	C4	H8	122.262	C3	C5	C4	115.029
C3	C5	H9	122.262	C4	C2	H6	128.064
C4	C5	H9	122.709	C5	C3	H7	128.064
C5	C4	H8	122.709

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/6-311G*

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	0.203
2	C	-0.322
3	C	-0.322
4	C	-0.182
5	C	-0.182
6	H	0.217
7	H	0.217
8	H	0.185
9	H	0.185

<r²>	144.831
(<r²>)^1/2	12.035

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)