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	hartrees
Energy at 0K	-2556.354914
Energy at 298.15K	-2556.357386
HF Energy	-2556.354914
Nuclear repulsion energy	312.195968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3261	2.65
2	A₁	3220	3220	10.56
3	A₁	1496	1496	23.92
4	A₁	1401	1401	1.03
5	A₁	1115	1115	4.23
6	A₁	1047	1047	2.15
7	A₁	787	787	25.08
8	A₁	470	470	0.10
9	A₂	937	937	0.00
10	A₂	689	689	0.00
11	A₂	559	559	0.00
12	B₁	901	901	0.10
13	B₁	711	711	146.00
14	B₁	405	405	2.22
15	B₂	3258	3258	3.70
16	B₂	3206	3206	5.38
17	B₂	1602	1602	0.12
18	B₂	1286	1286	20.29
19	B₂	1120	1120	1.93
20	B₂	852	852	1.51
21	B₂	648	648	0.98

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.283	-0.439
C3	-1.283	-0.439
C4	0.715	-1.671
C5	-0.715	-1.671
H6	2.338	-0.204
H7	-2.338	-0.204
H8	1.301	-2.583
H9	-1.301	-2.583

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8613	1.8613	2.6774	2.6774	2.5895	2.5895	3.7266	3.7266
C2	1.8613		2.5665	1.3564	2.3477	1.0805	3.6288	2.1438	3.3579
C3	1.8613	2.5665		2.3477	1.3564	3.6288	1.0805	3.3579	2.1438
C4	2.6774	1.3564	2.3477		1.4308	2.1872	3.3873	1.0840	2.2133
C5	2.6774	2.3477	1.3564	1.4308		3.3873	2.1872	2.2133	1.0840
H6	2.5895	1.0805	3.6288	2.1872	3.3873		4.6758	2.5947	4.3477
H7	2.5895	3.6288	1.0805	3.3873	2.1872	4.6758		4.3477	2.5947
H8	3.7266	2.1438	3.3579	1.0840	2.2133	2.5947	4.3477		2.6027
H9	3.7266	3.3579	2.1438	2.2133	1.0840	4.3477	2.5947	2.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.666	Se1	C2	H6	121.028
Se1	C3	C5	111.666	Se1	C3	H7	121.028
C2	Se1	C3	87.170	C2	C4	C5	114.749
C2	C4	H8	122.529	C3	C5	C4	114.749
C3	C5	H9	122.529	C4	C2	H6	127.306
C4	C5	H9	122.721	C5	C3	H7	127.306
C5	C4	H8	122.721

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/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	0.215
2	C	-0.352
3	C	-0.352
4	C	-0.216
5	C	-0.216
6	H	0.244
7	H	0.244
8	H	0.216
9	H	0.216

<r²>	142.676
(<r²>)^1/2	11.945

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)