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	hartrees
Energy at 0K	-2557.583212
Energy at 298.15K	-2557.585554
HF Energy	-2557.583212
Nuclear repulsion energy	310.316666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3150	1.12
2	A₁	3145	3097	9.38
3	A₁	1427	1405	12.79
4	A₁	1341	1321	4.22
5	A₁	1076	1060	1.76
6	A₁	1018	1003	2.76
7	A₁	750	739	17.37
8	A₁	454	447	0.07
9	A₂	891	877	0.00
10	A₂	658	648	0.00
11	A₂	539	531	0.00
12	B₁	853	840	0.26
13	B₁	687	677	124.16
14	B₁	395	389	2.28
15	B₂	3197	3148	1.44
16	B₂	3131	3083	4.34
17	B₂	1516	1492	1.07
18	B₂	1236	1217	19.31
19	B₂	1078	1061	1.12
20	B₂	826	813	0.88
21	B₂	609	600	0.90

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.292	-0.444
C3	-1.292	-0.444
C4	0.715	-1.683
C5	-0.715	-1.683
H6	2.346	-0.201
H7	-2.346	-0.201
H8	1.302	-2.595
H9	-1.302	-2.595

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8757	1.8757	2.6945	2.6945	2.5975	2.5975	3.7443	3.7443
C2	1.8757		2.5845	1.3663	2.3584	1.0810	3.6459	2.1510	3.3703
C3	1.8757	2.5845		2.3584	1.3663	3.6459	1.0810	3.3703	2.1510
C4	2.6945	1.3663	2.3584		1.4298	2.2034	3.4003	1.0854	2.2142
C5	2.6945	2.3584	1.3663	1.4298		3.4003	2.2034	2.2142	1.0854
H6	2.5975	1.0810	3.6459	2.2034	3.4003		4.6910	2.6118	4.3636
H7	2.5975	3.6459	1.0810	3.4003	2.2034	4.6910		4.3636	2.6118
H8	3.7443	2.1510	3.3703	1.0854	2.2142	2.6118	4.3636		2.6049
H9	3.7443	3.3703	2.1510	2.2142	1.0854	4.3636	2.6118	2.6049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.457	Se1	C2	H6	120.526
Se1	C3	C5	111.457	Se1	C3	H7	120.526
C2	Se1	C3	87.092	C2	C4	C5	114.997
C2	C4	H8	122.231	C3	C5	C4	114.997
C3	C5	H9	122.231	C4	C2	H6	128.016
C4	C5	H9	122.772	C5	C3	H7	128.016
C5	C4	H8	122.772

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.321
2	C	-0.632
3	C	-0.632
4	C	-0.167
5	C	-0.167
6	H	0.352
7	H	0.352
8	H	0.287
9	H	0.287

<r²>	144.354
(<r²>)^1/2	12.015

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)