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	hartrees
Energy at 0K	-2555.873797
Energy at 298.15K	-2555.876265
HF Energy	-2555.873797
Nuclear repulsion energy	311.984331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3151	1.97
2	A₁	3237	3112	3.08
3	A₁	1506	1448	18.05
4	A₁	1381	1328	1.08
5	A₁	1086	1044	2.36
6	A₁	1047	1007	3.48
7	A₁	787	757	20.82
8	A₁	469	451	0.04
9	A₂	928	892	0.00
10	A₂	688	662	0.00
11	A₂	557	536	0.00
12	B₁	888	854	0.10
13	B₁	713	686	114.85
14	B₁	406	391	2.61
15	B₂	3274	3148	0.03
16	B₂	3223	3099	3.38
17	B₂	1590	1529	0.44
18	B₂	1255	1207	19.21
19	B₂	1092	1050	1.84
20	B₂	833	801	1.34
21	B₂	653	628	0.87

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.285	-0.434
C3	-1.285	-0.434
C4	0.715	-1.674
C5	-0.715	-1.674
H6	2.346	-0.191
H7	-2.346	-0.191
H8	1.307	-2.590
H9	-1.307	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8580	1.8580	2.6786	2.6786	2.5907	2.5907	3.7342	3.7342
C2	1.8580		2.5702	1.3647	2.3528	1.0886	3.6394	2.1562	3.3716
C3	1.8580	2.5702		2.3528	1.3647	3.6394	1.0886	3.3716	2.1562
C4	2.6786	1.3647	2.3528		1.4292	2.2047	3.4010	1.0912	2.2196
C5	2.6786	2.3528	1.3647	1.4292		3.4010	2.2047	2.2196	1.0912
H6	2.5907	1.0886	3.6394	2.2047	3.4010		4.6924	2.6146	4.3706
H7	2.5907	3.6394	1.0886	3.4010	2.2047	4.6924		4.3706	2.6146
H8	3.7342	2.1562	3.3716	1.0912	2.2196	2.6146	4.3706		2.6140
H9	3.7342	3.3716	2.1562	2.2196	1.0912	4.3706	2.6146	2.6140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.524	Se1	C2	H6	120.857
Se1	C3	C5	111.524	Se1	C3	H7	120.857
C2	Se1	C3	87.526	C2	C4	C5	114.713
C2	C4	H8	122.407	C3	C5	C4	114.713
C3	C5	H9	122.407	C4	C2	H6	127.619
C4	C5	H9	122.880	C5	C3	H7	127.619
C5	C4	H8	122.880

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/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	0.239
2	C	-0.204
3	C	-0.204
4	C	0.023
5	C	0.023
6	H	0.046
7	H	0.046
8	H	0.015
9	H	0.015

<r²>	142.803
(<r²>)^1/2	11.950

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)