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	hartrees
Energy at 0K	-2556.355656
Energy at 298.15K	-2556.358085
HF Energy	-2556.355656
Nuclear repulsion energy	311.279870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3128	1.70
2	A₁	3197	3081	7.10
3	A₁	1462	1409	15.56
4	A₁	1377	1327	3.57
5	A₁	1107	1067	3.04
6	A₁	1038	1001	2.85
7	A₁	770	742	21.59
8	A₁	460	443	0.06
9	A₂	915	881	0.00
10	A₂	685	661	0.00
11	A₂	546	526	0.00
12	B₁	882	850	0.00
13	B₁	713	687	132.91
14	B₁	400	386	2.47
15	B₂	3244	3126	0.60
16	B₂	3183	3067	4.29
17	B₂	1558	1501	0.61
18	B₂	1272	1226	22.26
19	B₂	1110	1069	1.64
20	B₂	834	804	1.25
21	B₂	631	608	0.84

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.288	-0.442
C3	-1.288	-0.442
C4	0.714	-1.677
C5	-0.714	-1.677
H6	2.340	-0.201
H7	-2.340	-0.201
H8	1.300	-2.589
H9	-1.300	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8688	1.8688	2.6856	2.6856	2.5914	2.5914	3.7342	3.7342
C2	1.8688		2.5764	1.3619	2.3528	1.0796	3.6367	2.1466	3.3628
C3	1.8688	2.5764		2.3528	1.3619	3.6367	1.0796	3.3628	2.1466
C4	2.6856	1.3619	2.3528		1.4286	2.1964	3.3929	1.0837	2.2113
C5	2.6856	2.3528	1.3619	1.4286		3.3929	2.1964	2.2113	1.0837
H6	2.5914	1.0796	3.6367	2.1964	3.3929		4.6809	2.6047	4.3541
H7	2.5914	3.6367	1.0796	3.3929	2.1964	4.6809		4.3541	2.6047
H8	3.7342	2.1466	3.3628	1.0837	2.2113	2.6047	4.3541		2.6007
H9	3.7342	3.3628	2.1466	2.2113	1.0837	4.3541	2.6047	2.6007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.500	Se1	C2	H6	120.655
Se1	C3	C5	111.500	Se1	C3	H7	120.655
C2	Se1	C3	87.154	C2	C4	C5	114.923
C2	C4	H8	122.341	C3	C5	C4	114.923
C3	C5	H9	122.341	C4	C2	H6	127.844
C4	C5	H9	122.736	C5	C3	H7	127.844
C5	C4	H8	122.736

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/TZVP

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	0.102
2	C	-0.174
3	C	-0.174
4	C	-0.141
5	C	-0.141
6	H	0.154
7	H	0.154
8	H	0.110
9	H	0.110

<r²>	143.481
(<r²>)^1/2	11.978

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)