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	hartrees
Energy at 0K	-2556.432770
Energy at 298.15K	-2556.435071
HF Energy	-2556.432770
Nuclear repulsion energy	308.472615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3157	1.05
2	A₁	3114	3104	7.99
3	A₁	1407	1402	12.52
4	A₁	1329	1324	5.43
5	A₁	1074	1070	1.70
6	A₁	1004	1000	2.66
7	A₁	735	733	17.30
8	A₁	443	441	0.10
9	A₂	892	889	0.00
10	A₂	659	656	0.00
11	A₂	537	535	0.00
12	B₁	854	851	0.38
13	B₁	686	684	122.24
14	B₁	390	389	2.39
15	B₂	3166	3155	0.76
16	B₂	3101	3090	3.67
17	B₂	1501	1496	1.17
18	B₂	1232	1228	20.60
19	B₂	1073	1069	0.92
20	B₂	815	812	0.89
21	B₂	592	590	0.82

Atom	y (Å)	z (Å)
Se1	0.000	0.922
C2	1.300	-0.452
C3	-1.300	-0.452
C4	0.717	-1.691
C5	-0.717	-1.691
H6	2.356	-0.211
H7	-2.356	-0.211
H8	1.304	-2.607
H9	-1.304	-2.607

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8921	1.8921	2.7099	2.7099	2.6140	2.6140	3.7623	3.7623
C2	1.8921		2.6000	1.3686	2.3673	1.0828	3.6635	2.1545	3.3794
C3	1.8921	2.6000		2.3673	1.3686	3.6635	1.0828	3.3794	2.1545
C4	2.7099	1.3686	2.3673		1.4349	2.2076	3.4108	1.0875	2.2189
C5	2.7099	2.3673	1.3686	1.4349		3.4108	2.2076	2.2189	1.0875
H6	2.6140	1.0828	3.6635	2.2076	3.4108		4.7111	2.6168	4.3737
H7	2.6140	3.6635	1.0828	3.4108	2.2076	4.7111		4.3737	2.6168
H8	3.7623	2.1545	3.3794	1.0875	2.2189	2.6168	4.3737		2.6071
H9	3.7623	3.3794	2.1545	2.2189	1.0875	4.3737	2.6168	2.6071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.411	Se1	C2	H6	120.513
Se1	C3	C5	111.411	Se1	C3	H7	120.513
C2	Se1	C3	86.797	C2	C4	C5	115.191
C2	C4	H8	122.199	C3	C5	C4	115.191
C3	C5	H9	122.199	C4	C2	H6	128.076
C4	C5	H9	122.610	C5	C3	H7	128.076
C5	C4	H8	122.610

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/aug-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	0.280
2	C	-0.641
3	C	-0.641
4	C	-0.219
5	C	-0.219
6	H	0.434
7	H	0.434
8	H	0.286
9	H	0.286

<r²>	146.111
(<r²>)^1/2	12.088

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)