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	hartrees
Energy at 0K	-2555.986106
Energy at 298.15K	-2555.988606
HF Energy	-2555.986106
Nuclear repulsion energy	313.122995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3136	1.71
2	A₁	3215	3090	4.69
3	A₁	1484	1427	18.28
4	A₁	1384	1330	1.66
5	A₁	1100	1057	2.64
6	A₁	1047	1006	2.97
7	A₁	788	758	20.38
8	A₁	469	451	0.00
9	A₂	937	901	0.00
10	A₂	696	669	0.00
11	A₂	562	540	0.00
12	B₁	899	864	0.01
13	B₁	717	689	127.11
14	B₁	410	394	2.15
15	B₂	3261	3134	0.07
16	B₂	3201	3076	3.33
17	B₂	1580	1519	0.25
18	B₂	1273	1223	18.68
19	B₂	1104	1061	1.43
20	B₂	840	808	1.19
21	B₂	653	627	1.02

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.282	-0.435
C3	-1.282	-0.435
C4	0.712	-1.666
C5	-0.712	-1.666
H6	2.333	-0.196
H7	-2.333	-0.196
H8	1.298	-2.577
H9	-1.298	-2.577

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8546	1.8546	2.6681	2.6681	2.5800	2.5800	3.7154	3.7154
C2	1.8546		2.5637	1.3567	2.3429	1.0783	3.6229	2.1412	3.3522
C3	1.8546	2.5637		2.3429	1.3567	3.6229	1.0783	3.3522	2.1412
C4	2.6681	1.3567	2.3429		1.4233	2.1889	3.3813	1.0824	2.2056
C5	2.6681	2.3429	1.3567	1.4233		3.3813	2.1889	2.2056	1.0824
H6	2.5800	1.0783	3.6229	2.1889	3.3813		4.6664	2.5960	4.3415
H7	2.5800	3.6229	1.0783	3.3813	2.1889	4.6664		4.3415	2.5960
H8	3.7154	2.1412	3.3522	1.0824	2.2056	2.5960	4.3415		2.5950
H9	3.7154	3.3522	2.1412	2.2056	1.0824	4.3415	2.5960	2.5950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.426	Se1	C2	H6	120.899
Se1	C3	C5	111.426	Se1	C3	H7	120.899
C2	Se1	C3	87.442	C2	C4	C5	114.853
C2	C4	H8	122.375	C3	C5	C4	114.853
C3	C5	H9	122.375	C4	C2	H6	127.674
C4	C5	H9	122.772	C5	C3	H7	127.674
C5	C4	H8	122.772

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/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	0.204
2	C	-0.229
3	C	-0.229
4	C	-0.127
5	C	-0.127
6	H	0.126
7	H	0.126
8	H	0.128
9	H	0.128

<r²>	142.046
(<r²>)^1/2	11.918

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)