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	hartrees
Energy at 0K	-2555.781956
Energy at 298.15K	-2555.784251
HF Energy	-2555.781956
Nuclear repulsion energy	309.286243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3169	1.51
2	A₁	3145	3126	4.89
3	A₁	1450	1442	12.70
4	A₁	1328	1320	1.96
5	A₁	1050	1044	1.25
6	A₁	1014	1008	4.03
7	A₁	754	749	17.05
8	A₁	451	448	0.03
9	A₂	880	875	0.00
10	A₂	647	643	0.00
11	A₂	536	533	0.00
12	B₁	834	829	0.01
13	B₁	681	677	102.62
14	B₁	391	389	2.97
15	B₂	3185	3167	0.08
16	B₂	3130	3112	3.61
17	B₂	1520	1512	0.82
18	B₂	1206	1199	19.81
19	B₂	1053	1047	1.45
20	B₂	803	798	0.93
21	B₂	620	616	0.84

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.296	-0.440
C3	-1.296	-0.440
C4	0.717	-1.689
C5	-0.717	-1.689
H6	2.364	-0.192
H7	-2.364	-0.192
H8	1.314	-2.612
H9	-1.314	-2.612

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8764	1.8764	2.7026	2.7026	2.6107	2.6107	3.7654	3.7654
C2	1.8764		2.5922	1.3766	2.3692	1.0960	3.6682	2.1719	3.3957
C3	1.8764	2.5922		2.3692	1.3766	3.6682	1.0960	3.3957	2.1719
C4	2.7026	1.3766	2.3692		1.4345	2.2254	3.4254	1.0991	2.2312
C5	2.7026	2.3692	1.3766	1.4345		3.4254	2.2254	2.2312	1.0991
H6	2.6107	1.0960	3.6682	2.2254	3.4254		4.7273	2.6378	4.4026
H7	2.6107	3.6682	1.0960	3.4254	2.2254	4.7273		4.4026	2.6378
H8	3.7654	2.1719	3.3957	1.0991	2.2312	2.6378	4.4026		2.6284
H9	3.7654	3.3957	2.1719	2.2312	1.0991	4.4026	2.6378	2.6284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.443	Se1	C2	H6	120.601
Se1	C3	C5	111.443	Se1	C3	H7	120.601
C2	Se1	C3	87.379	C2	C4	C5	114.867
C2	C4	H8	122.237	C3	C5	C4	114.867
C3	C5	H9	122.237	C4	C2	H6	127.956
C4	C5	H9	122.896	C5	C3	H7	127.956
C5	C4	H8	122.896

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/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	0.224
2	C	-0.174
3	C	-0.174
4	C	0.047
5	C	0.047
6	H	0.024
7	H	0.024
8	H	-0.009
9	H	-0.009

<r²>	144.915
(<r²>)^1/2	12.038

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)