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	hartrees
Energy at 0K	-2527.435607
Energy at 298.15K	-2527.437973
HF Energy	-2527.435607
Nuclear repulsion energy	310.979484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3556	3140	0.32
2	A₁	3525	3113	20.02
3	A₁	1617	1428	20.52
4	A₁	1514	1337	0.52
5	A₁	1186	1048	1.82
6	A₁	1109	979	0.04
7	A₁	846	747	18.59
8	A₁	513	453	0.61
9	A₂	1007	890	0.00
10	A₂	786	694	0.00
11	A₂	596	526	0.00
12	B₁	987	871	0.20
13	B₁	768	678	40.33
14	B₁	424	375	0.18
15	B₂	3549	3134	28.14
16	B₂	3512	3101	2.16
17	B₂	1734	1532	1.91
18	B₂	1370	1210	10.89
19	B₂	1194	1055	0.76
20	B₂	914	807	0.02
21	B₂	689	609	0.56

Atom	y (Å)	z (Å)
Se1	0.000	0.913
C2	1.281	-0.438
C3	-1.281	-0.438
C4	0.724	-1.681
C5	-0.724	-1.681
H6	2.348	-0.206
H7	-2.348	-0.206
H8	1.314	-2.602
H9	-1.314	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8623	1.8623	2.6932	2.6932	2.6008	2.6008	3.7530	3.7530
C2	1.8623		2.5630	1.3620	2.3595	1.0909	3.6364	2.1646	3.3792
C3	1.8623	2.5630		2.3595	1.3620	3.6364	1.0909	3.3792	2.1646
C4	2.6932	1.3620	2.3595		1.4484	2.1930	3.4073	1.0939	2.2365
C5	2.6932	2.3595	1.3620	1.4484		3.4073	2.1930	2.2365	1.0939
H6	2.6008	1.0909	3.6364	2.1930	3.4073		4.6950	2.6095	4.3755
H7	2.6008	3.6364	1.0909	3.4073	2.1930	4.6950		4.3755	2.6095
H8	3.7530	2.1646	3.3792	1.0939	2.2365	2.6095	4.3755		2.6273
H9	3.7530	3.3792	2.1646	2.2365	1.0939	4.3755	2.6095	2.6273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.365	Se1	C2	H6	121.221
Se1	C3	C5	112.365	Se1	C3	H7	121.221
C2	Se1	C3	86.966	C2	C4	C5	114.152
C2	C4	H8	123.242	C3	C5	C4	114.152
C3	C5	H9	123.242	C4	C2	H6	126.415
C4	C5	H9	122.606	C5	C3	H7	126.415
C5	C4	H8	122.606

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/STO-3G

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	0.227
2	C	-0.192
3	C	-0.192
4	C	-0.102
5	C	-0.102
6	H	0.094
7	H	0.094
8	H	0.086
9	H	0.086

<r²>	142.355
(<r²>)^1/2	11.931

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)