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	hartrees
Energy at 0K	-2556.301183
Energy at 298.15K	-2556.303582
HF Energy	-2556.301183
Nuclear repulsion energy	311.114489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3124	2.32
2	A₁	3196	3079	15.09
3	A₁	1468	1414	14.75
4	A₁	1381	1330	3.17
5	A₁	1107	1066	3.18
6	A₁	1040	1002	2.84
7	A₁	771	742	20.35
8	A₁	460	443	0.04
9	A₂	907	873	0.00
10	A₂	675	651	0.00
11	A₂	544	524	0.00
12	B₁	869	837	0.05
13	B₁	709	683	139.88
14	B₁	398	383	2.86
15	B₂	3241	3122	5.54
16	B₂	3181	3064	6.34
17	B₂	1563	1506	0.25
18	B₂	1274	1228	21.84
19	B₂	1110	1069	1.39
20	B₂	834	803	1.17
21	B₂	634	610	0.91

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.289	-0.441
C3	-1.289	-0.441
C4	0.715	-1.678
C5	-0.715	-1.678
H6	2.342	-0.198
H7	-2.342	-0.198
H8	1.303	-2.590
H9	-1.303	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8687	1.8687	2.6873	2.6873	2.5919	2.5919	3.7368	3.7368
C2	1.8687		2.5780	1.3639	2.3554	1.0807	3.6392	2.1493	3.3671
C3	1.8687	2.5780		2.3554	1.3639	3.6392	1.0807	3.3671	2.1493
C4	2.6873	1.3639	2.3554		1.4305	2.1993	3.3967	1.0849	2.2147
C5	2.6873	2.3554	1.3639	1.4305		3.3967	2.1993	2.2147	1.0849
H6	2.5919	1.0807	3.6392	2.1993	3.3967		4.6842	2.6079	4.3598
H7	2.5919	3.6392	1.0807	3.3967	2.1993	4.6842		4.3598	2.6079
H8	3.7368	2.1493	3.3671	1.0849	2.2147	2.6079	4.3598		2.6059
H9	3.7368	3.3671	2.1493	2.2147	1.0849	4.3598	2.6079	2.6059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.513	Se1	C2	H6	120.638
Se1	C3	C5	111.513	Se1	C3	H7	120.638
C2	Se1	C3	87.225	C2	C4	C5	114.875
C2	C4	H8	122.326	C3	C5	C4	114.875
C3	C5	H9	122.326	C4	C2	H6	127.850
C4	C5	H9	122.799	C5	C3	H7	127.850
C5	C4	H8	122.799

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/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	0.222
2	C	-0.341
3	C	-0.341
4	C	-0.187
5	C	-0.187
6	H	0.225
7	H	0.225
8	H	0.192
9	H	0.192

<r²>	143.457
(<r²>)^1/2	11.977

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)