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	hartrees
Energy at 0K	-2555.884601
Energy at 298.15K	-2555.887101
HF Energy	-2555.884601
Nuclear repulsion energy	311.873611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3274	1.51
2	A₁	3232	3232	3.58
3	A₁	1493	1493	18.37
4	A₁	1380	1380	1.95
5	A₁	1092	1092	2.14
6	A₁	1047	1047	3.14
7	A₁	787	787	20.67
8	A₁	468	468	0.01
9	A₂	938	938	0.00
10	A₂	701	701	0.00
11	A₂	561	561	0.00
12	B₁	897	897	0.00
13	B₁	719	719	132.08
14	B₁	407	407	2.01
15	B₂	3272	3272	0.00
16	B₂	3218	3218	3.00
17	B₂	1578	1578	0.83
18	B₂	1261	1261	17.69
19	B₂	1096	1096	1.43
20	B₂	835	835	1.20
21	B₂	652	652	0.99

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.286	-0.435
C3	-1.286	-0.435
C4	0.715	-1.675
C5	-0.715	-1.675
H6	2.344	-0.190
H7	-2.344	-0.190
H8	1.307	-2.589
H9	-1.307	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8589	1.8589	2.6805	2.6805	2.5885	2.5885	3.7339	3.7339
C2	1.8589		2.5712	1.3658	2.3539	1.0861	3.6377	2.1550	3.3713
C3	1.8589	2.5712		2.3539	1.3658	3.6377	1.0861	3.3713	2.1550
C4	2.6805	1.3658	2.3539		1.4295	2.2045	3.4001	1.0893	2.2190
C5	2.6805	2.3539	1.3658	1.4295		3.4001	2.2045	2.2190	1.0893
H6	2.5885	1.0861	3.6377	2.2045	3.4001		4.6878	2.6136	4.3688
H7	2.5885	3.6377	1.0861	3.4001	2.2045	4.6878		4.3688	2.6136
H8	3.7339	2.1550	3.3713	1.0893	2.2190	2.6136	4.3688		2.6144
H9	3.7339	3.3713	2.1550	2.2190	1.0893	4.3688	2.6136	2.6144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.538	Se1	C2	H6	120.753
Se1	C3	C5	111.538	Se1	C3	H7	120.753
C2	Se1	C3	87.510	C2	C4	C5	114.707
C2	C4	H8	122.347	C3	C5	C4	114.707
C3	C5	H9	122.347	C4	C2	H6	127.709
C4	C5	H9	122.947	C5	C3	H7	127.709
C5	C4	H8	122.947

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/daug-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	0.262
2	C	-0.430
3	C	-0.430
4	C	1.747
5	C	1.747
6	H	-0.624
7	H	-0.624
8	H	-0.824
9	H	-0.824

<r²>	143.242
(<r²>)^1/2	11.968

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)