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	hartrees
Energy at 0K	-2553.590226
Energy at 298.15K
HF Energy	-2553.352629
Nuclear repulsion energy	312.076102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3297	1.81
2	A₁	3251	3251	5.93
3	A₁	1474	1474	15.38
4	A₁	1396	1396	3.54
5	A₁	1119	1119	3.81
6	A₁	1053	1053	3.29
7	A₁	787	787	21.03
8	A₁	469	469	0.05
9	A₂	918	918	0.00
10	A₂	697	697	0.00
11	A₂	551	551	0.00
12	B₁	900	900	0.02
13	B₁	725	725	149.58
14	B₁	434	434	2.24
15	B₂	3294	3294	0.40
16	B₂	3237	3237	3.93
17	B₂	1564	1564	0.53
18	B₂	1289	1289	19.76
19	B₂	1120	1120	1.97
20	B₂	838	838	1.10
21	B₂	631	631	1.26

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.284	-0.432
C3	-1.284	-0.432
C4	0.715	-1.678
C5	-0.715	-1.678
H6	2.336	-0.192
H7	-2.336	-0.192
H8	1.304	-2.586
H9	-1.304	-2.586

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8559	1.8559	2.6827	2.6827	2.5818	2.5818	3.7292	3.7292
C2	1.8559		2.5679	1.3694	2.3550	1.0788	3.6276	2.1538	3.3668
C3	1.8559	2.5679		2.3550	1.3694	3.6276	1.0788	3.3668	2.1538
C4	2.6827	1.3694	2.3550		1.4295	2.1987	3.3929	1.0825	2.2135
C5	2.6827	2.3550	1.3694	1.4295		3.3929	2.1987	2.2135	1.0825
H6	2.5818	1.0788	3.6276	2.1987	3.3929		4.6714	2.6066	4.3562
H7	2.5818	3.6276	1.0788	3.3929	2.1987	4.6714		4.3562	2.6066
H8	3.7292	2.1538	3.3668	1.0825	2.2135	2.6066	4.3562		2.6079
H9	3.7292	3.3668	2.1538	2.2135	1.0825	4.3562	2.6066	2.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.666	Se1	C2	H6	120.920
Se1	C3	C5	111.666	Se1	C3	H7	120.920
C2	Se1	C3	87.547	C2	C4	C5	114.560
C2	C4	H8	122.465	C3	C5	C4	114.560
C3	C5	H9	122.465	C4	C2	H6	127.413
C4	C5	H9	122.974	C5	C3	H7	127.413
C5	C4	H8	122.974

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H4Se (selenophene)

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

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)