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	hartrees
Energy at 0K	-2556.325587
Energy at 298.15K	-2556.327810
HF Energy	-2556.325587
Nuclear repulsion energy	307.472337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3151	1.73
2	A₁	3106	3098	16.74
3	A₁	1416	1412	13.43
4	A₁	1332	1329	3.66
5	A₁	1078	1075	2.50
6	A₁	1004	1002	2.71
7	A₁	730	728	18.71
8	A₁	441	439	0.21
9	A₂	863	861	0.00
10	A₂	640	638	0.00
11	A₂	528	527	0.00
12	B₁	822	820	0.26
13	B₁	673	671	131.72
14	B₁	385	384	2.97
15	B₂	3157	3149	6.54
16	B₂	3092	3084	6.64
17	B₂	1510	1507	0.31
18	B₂	1232	1229	24.49
19	B₂	1077	1075	0.91
20	B₂	815	813	0.87
21	B₂	584	582	0.64

Atom	y (Å)	z (Å)
Se1	0.000	0.926
C2	1.303	-0.456
C3	-1.303	-0.456
C4	0.720	-1.696
C5	-0.720	-1.696
H6	2.363	-0.213
H7	-2.363	-0.213
H8	1.308	-2.616
H9	-1.308	-2.616

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8994	1.8994	2.7186	2.7186	2.6232	2.6232	3.7752	3.7752
C2	1.8994		2.6069	1.3707	2.3729	1.0868	3.6744	2.1599	3.3886
C3	1.8994	2.6069		2.3729	1.3707	3.6744	1.0868	3.3886	2.1599
C4	2.7186	1.3707	2.3729		1.4392	2.2132	3.4205	1.0917	2.2261
C5	2.7186	2.3729	1.3707	1.4392		3.4205	2.2132	2.2261	1.0917
H6	2.6232	1.0868	3.6744	2.2132	3.4205		4.7259	2.6239	4.3868
H7	2.6232	3.6744	1.0868	3.4205	2.2132	4.7259		4.3868	2.6239
H8	3.7752	2.1599	3.3886	1.0917	2.2261	2.6239	4.3868		2.6152
H9	3.7752	3.3886	2.1599	2.2261	1.0917	4.3868	2.6239	2.6152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.453	Se1	C2	H6	120.447
Se1	C3	C5	111.453	Se1	C3	H7	120.447
C2	Se1	C3	86.667	C2	C4	C5	115.214
C2	C4	H8	122.196	C3	C5	C4	115.214
C3	C5	H9	122.196	C4	C2	H6	128.100
C4	C5	H9	122.591	C5	C3	H7	128.100
C5	C4	H8	122.591

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/6-311G*

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	0.202
2	C	-0.318
3	C	-0.318
4	C	-0.177
5	C	-0.177
6	H	0.212
7	H	0.212
8	H	0.183
9	H	0.183

<r²>	146.520
(<r²>)^1/2	12.105

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)