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	hartrees
Energy at 0K	-2553.572578
Energy at 298.15K	-2553.575052
HF Energy	-2553.352589
Nuclear repulsion energy	311.863142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3139	1.83
2	A₁	3250	3096	5.96
3	A₁	1473	1403	15.41
4	A₁	1395	1328	3.57
5	A₁	1119	1065	3.79
6	A₁	1053	1003	3.23
7	A₁	787	749	21.08
8	A₁	468	446	0.05
9	A₂	913	870	0.00
10	A₂	695	662	0.00
11	A₂	549	523	0.00
12	B₁	896	853	0.01
13	B₁	723	688	149.44
14	B₁	433	412	2.31
15	B₂	3294	3137	0.43
16	B₂	3237	3083	3.94
17	B₂	1563	1489	0.54
18	B₂	1288	1227	19.85
19	B₂	1119	1066	1.93
20	B₂	837	797	1.10
21	B₂	630	600	1.24

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.285	-0.433
C3	-1.285	-0.433
C4	0.715	-1.679
C5	-0.715	-1.679
H6	2.337	-0.193
H7	-2.337	-0.193
H8	1.304	-2.587
H9	-1.304	-2.587

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8577	1.8577	2.6845	2.6845	2.5835	2.5835	3.7314	3.7314
C2	1.8577		2.5696	1.3698	2.3561	1.0791	3.6296	2.1543	3.3680
C3	1.8577	2.5696		2.3561	1.3698	3.6296	1.0791	3.3680	2.1543
C4	2.6845	1.3698	2.3561		1.4301	2.1995	3.3943	1.0828	2.2142
C5	2.6845	2.3561	1.3698	1.4301		3.3943	2.1995	2.2142	1.0828
H6	2.5835	1.0791	3.6296	2.1995	3.3943		4.6737	2.6075	4.3577
H7	2.5835	3.6296	1.0791	3.3943	2.1995	4.6737		4.3577	2.6075
H8	3.7314	2.1543	3.3680	1.0828	2.2142	2.6075	4.3577		2.6084
H9	3.7314	3.3680	2.1543	2.2142	1.0828	4.3577	2.6075	2.6084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.665	Se1	C2	H6	120.905
Se1	C3	C5	111.665	Se1	C3	H7	120.905
C2	Se1	C3	87.514	C2	C4	C5	114.578
C2	C4	H8	122.459	C3	C5	C4	114.578
C3	C5	H9	122.459	C4	C2	H6	127.430
C4	C5	H9	122.963	C5	C3	H7	127.430
C5	C4	H8	122.963

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/6-31+G**

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	0.080
2	C	-0.252
3	C	-0.252
4	C	-0.092
5	C	-0.092
6	H	0.160
7	H	0.160
8	H	0.144
9	H	0.144

<r²>	143.683
(<r²>)^1/2	11.987

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)