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	hartrees
Energy at 0K	-2556.303848
Energy at 298.15K	-2556.306266
HF Energy	-2556.303848
Nuclear repulsion energy	310.566866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3143	1.82
2	A₁	3205	3100	8.90
3	A₁	1467	1419	14.47
4	A₁	1370	1325	3.88
5	A₁	1092	1056	1.80
6	A₁	1038	1004	2.86
7	A₁	771	746	19.22
8	A₁	459	444	0.02
9	A₂	906	876	0.00
10	A₂	679	657	0.00
11	A₂	545	527	0.00
12	B₁	871	842	0.14
13	B₁	711	688	127.93
14	B₁	397	384	2.09
15	B₂	3247	3141	1.45
16	B₂	3191	3086	4.45
17	B₂	1551	1501	1.13
18	B₂	1261	1220	19.26
19	B₂	1095	1059	0.95
20	B₂	825	798	1.08
21	B₂	636	615	0.78

Atom	y (Å)	z (Å)
Se1	0.000	0.913
C2	1.291	-0.439
C3	-1.291	-0.439
C4	0.717	-1.683
C5	-0.717	-1.683
H6	2.349	-0.192
H7	-2.349	-0.192
H8	1.308	-2.598
H9	-1.308	-2.598

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8690	1.8690	2.6924	2.6924	2.5961	2.5961	3.7468	3.7468
C2	1.8690		2.5821	1.3701	2.3617	1.0867	3.6487	2.1596	3.3793
C3	1.8690	2.5821		2.3617	1.3701	3.6487	1.0867	3.3793	2.1596
C4	2.6924	1.3701	2.3617		1.4332	2.2108	3.4090	1.0902	2.2222
C5	2.6924	2.3617	1.3701	1.4332		3.4090	2.2108	2.2222	1.0902
H6	2.5961	1.0867	3.6487	2.2108	3.4090		4.6987	2.6217	4.3780
H7	2.5961	3.6487	1.0867	3.4090	2.2108	4.6987		4.3780	2.6217
H8	3.7468	2.1596	3.3793	1.0902	2.2222	2.6217	4.3780		2.6164
H9	3.7468	3.3793	2.1596	2.2222	1.0902	4.3780	2.6217	2.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.521	Se1	C2	H6	120.573
Se1	C3	C5	111.521	Se1	C3	H7	120.573
C2	Se1	C3	87.382	C2	C4	C5	114.788
C2	C4	H8	122.343	C3	C5	C4	114.788
C3	C5	H9	122.343	C4	C2	H6	127.906
C4	C5	H9	122.868	C5	C3	H7	127.906
C5	C4	H8	122.868

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.807
2	C	-0.161
3	C	-0.161
4	C	0.666
5	C	0.666
6	H	-0.485
7	H	-0.485
8	H	-0.423
9	H	-0.423

<r²>	144.193
(<r²>)^1/2	12.008

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)