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	hartrees
Energy at 0K	-2555.990539
Energy at 298.15K	-2555.993024
HF Energy	-2555.990539
Nuclear repulsion energy	313.311898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3263	1.37
2	A₁	3215	3215	3.86
3	A₁	1482	1482	18.08
4	A₁	1383	1383	2.00
5	A₁	1097	1097	2.44
6	A₁	1047	1047	2.97
7	A₁	791	791	20.17
8	A₁	469	469	0.00
9	A₂	942	942	0.00
10	A₂	702	702	0.00
11	A₂	562	562	0.00
12	B₁	905	905	0.02
13	B₁	720	720	129.33
14	B₁	411	411	2.19
15	B₂	3260	3260	0.01
16	B₂	3201	3201	2.83
17	B₂	1577	1577	0.56
18	B₂	1271	1271	17.36
19	B₂	1101	1101	1.46
20	B₂	840	840	1.20
21	B₂	656	656	1.09

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.281	-0.434
C3	-1.281	-0.434
C4	0.712	-1.666
C5	-0.712	-1.666
H6	2.333	-0.194
H7	-2.333	-0.194
H8	1.299	-2.576
H9	-1.299	-2.576

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8523	1.8523	2.6666	2.6666	2.5783	2.5783	3.7140	3.7140
C2	1.8523		2.5623	1.3574	2.3429	1.0787	3.6220	2.1419	3.3530
C3	1.8523	2.5623		2.3429	1.3574	3.6220	1.0787	3.3530	2.1419
C4	2.6666	1.3574	2.3429		1.4233	2.1898	3.3817	1.0826	2.2065
C5	2.6666	2.3429	1.3574	1.4233		3.3817	2.1898	2.2065	1.0826
H6	2.5783	1.0787	3.6220	2.1898	3.3817		4.6657	2.5966	4.3428
H7	2.5783	3.6220	1.0787	3.3817	2.1898	4.6657		4.3428	2.5966
H8	3.7140	2.1419	3.3530	1.0826	2.2065	2.5966	4.3428		2.5971
H9	3.7140	3.3530	2.1419	2.2065	1.0826	4.3428	2.5966	2.5971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.430	Se1	C2	H6	120.914
Se1	C3	C5	111.430	Se1	C3	H7	120.914
C2	Se1	C3	87.524	C2	C4	C5	114.808
C2	C4	H8	122.364	C3	C5	C4	114.808
C3	C5	H9	122.364	C4	C2	H6	127.656
C4	C5	H9	122.827	C5	C3	H7	127.656
C5	C4	H8	122.827

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	-0.090
2	C	-1.096
3	C	-1.096
4	C	-0.314
5	C	-0.314
6	H	0.923
7	H	0.923
8	H	0.533
9	H	0.533

<r²>	142.055
(<r²>)^1/2	11.919

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)