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	hartrees
Energy at 0K	-2544.301358
Energy at 298.15K	-2544.303994
HF Energy	-2544.301358
Nuclear repulsion energy	309.482239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3168	1.68
2	A₁	3263	3115	2.08
3	A₁	1494	1426	22.14
4	A₁	1417	1352	0.16
5	A₁	1150	1098	3.93
6	A₁	1042	995	2.26
7	A₁	796	760	22.83
8	A₁	491	468	0.09
9	A₂	1024	978	0.00
10	A₂	767	732	0.00
11	A₂	597	570	0.00
12	B₁	983	938	5.17
13	B₁	765	730	178.44
14	B₁	420	401	1.79
15	B₂	3314	3164	0.00
16	B₂	3248	3101	3.16
17	B₂	1599	1527	0.02
18	B₂	1333	1272	20.54
19	B₂	1144	1092	3.17
20	B₂	876	836	1.09
21	B₂	641	612	0.47

Atom	y (Å)	z (Å)
Se1	0.000	0.922
C2	1.291	-0.455
C3	-1.291	-0.455
C4	0.718	-1.686
C5	-0.718	-1.686
H6	2.345	-0.234
H7	-2.345	-0.234
H8	1.301	-2.596
H9	-1.301	-2.596

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8870	1.8870	2.7045	2.7045	2.6139	2.6139	3.7511	3.7511
C2	1.8870		2.5811	1.3574	2.3558	1.0770	3.6419	2.1417	3.3619
C3	1.8870	2.5811		2.3558	1.3574	3.6419	1.0770	3.3619	2.1417
C4	2.7045	1.3574	2.3558		1.4363	2.1803	3.3895	1.0813	2.2150
C5	2.7045	2.3558	1.3574	1.4363		3.3895	2.1803	2.2150	1.0813
H6	2.6139	1.0770	3.6419	2.1803	3.3895		4.6893	2.5830	4.3443
H7	2.6139	3.6419	1.0770	3.3895	2.1803	4.6893		4.3443	2.5830
H8	3.7511	2.1417	3.3619	1.0813	2.2150	2.5830	4.3443		2.6018
H9	3.7511	3.3619	2.1417	2.2150	1.0813	4.3443	2.5830	2.6018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.907	Se1	C2	H6	121.306
Se1	C3	C5	111.907	Se1	C3	H7	121.306
C2	Se1	C3	86.303	C2	C4	C5	114.941
C2	C4	H8	122.449	C3	C5	C4	114.941
C3	C5	H9	122.449	C4	C2	H6	126.787
C4	C5	H9	122.610	C5	C3	H7	126.787
C5	C4	H8	122.610

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/3-21G

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	0.659
2	C	-0.633
3	C	-0.633
4	C	-0.179
5	C	-0.179
6	H	0.254
7	H	0.254
8	H	0.229
9	H	0.229

<r²>	144.697
(<r²>)^1/2	12.029

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)