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	hartrees
Energy at 0K	-2556.419031
Energy at 298.15K	-2556.421490
HF Energy	-2556.419031
Nuclear repulsion energy	312.696503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3251	1.35
2	A₁	3203	3203	4.77
3	A₁	1470	1470	17.16
4	A₁	1377	1377	2.43
5	A₁	1096	1096	2.35
6	A₁	1041	1041	2.89
7	A₁	783	783	19.71
8	A₁	466	466	0.01
9	A₂	936	936	0.00
10	A₂	696	696	0.00
11	A₂	559	559	0.00
12	B₁	898	898	0.04
13	B₁	716	716	127.39
14	B₁	408	408	2.20
15	B₂	3249	3249	0.03
16	B₂	3189	3189	3.08
17	B₂	1567	1567	0.64
18	B₂	1268	1268	18.03
19	B₂	1100	1100	1.35
20	B₂	837	837	1.14
21	B₂	646	646	1.01

Atom	y (Å)	z (Å)
Se1	0.000	0.906
C2	1.283	-0.437
C3	-1.283	-0.437
C4	0.712	-1.669
C5	-0.712	-1.669
H6	2.335	-0.196
H7	-2.335	-0.196
H8	1.298	-2.579
H9	-1.298	-2.579

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8578	1.8578	2.6722	2.6722	2.5819	2.5819	3.7196	3.7196
C2	1.8578		2.5668	1.3582	2.3455	1.0784	3.6260	2.1426	3.3547
C3	1.8578	2.5668		2.3455	1.3582	3.6260	1.0784	3.3547	2.1426
C4	2.6722	1.3582	2.3455		1.4246	2.1911	3.3842	1.0824	2.2068
C5	2.6722	2.3455	1.3582	1.4246		3.3842	2.1911	2.2068	1.0824
H6	2.5819	1.0784	3.6260	2.1911	3.3842		4.6692	2.5988	4.3445
H7	2.5819	3.6260	1.0784	3.3842	2.1911	4.6692		4.3445	2.5988
H8	3.7196	2.1426	3.3547	1.0824	2.2068	2.5988	4.3445		2.5960
H9	3.7196	3.3547	2.1426	2.2068	1.0824	4.3445	2.5988	2.5960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.440	Se1	C2	H6	120.805
Se1	C3	C5	111.440	Se1	C3	H7	120.805
C2	Se1	C3	87.388	C2	C4	C5	114.866
C2	C4	H8	122.376	C3	C5	C4	114.866
C3	C5	H9	122.376	C4	C2	H6	127.755
C4	C5	H9	122.758	C5	C3	H7	127.755
C5	C4	H8	122.758

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/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	-0.159
2	C	-1.082
3	C	-1.082
4	C	-0.270
5	C	-0.270
6	H	0.959
7	H	0.959
8	H	0.472
9	H	0.472

<r²>	142.431
(<r²>)^1/2	11.934

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)