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	hartrees
Energy at 0K	-2556.412690
Energy at 298.15K	-2556.415198
HF Energy	-2556.412690
Nuclear repulsion energy	312.421602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3125	1.72
2	A₁	3230	3085	4.04
3	A₁	1489	1422	25.37
4	A₁	1397	1334	1.46
5	A₁	1116	1066	4.08
6	A₁	1046	999	2.17
7	A₁	790	754	26.36
8	A₁	471	450	0.11
9	A₂	950	907	0.00
10	A₂	700	668	0.00
11	A₂	561	536	0.00
12	B₁	916	875	0.07
13	B₁	715	683	142.40
14	B₁	407	389	1.77
15	B₂	3269	3122	0.07
16	B₂	3217	3072	3.67
17	B₂	1597	1525	0.51
18	B₂	1286	1229	20.27
19	B₂	1121	1071	2.23
20	B₂	854	815	1.70
21	B₂	648	619	1.02

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.282	-0.440
C3	-1.282	-0.440
C4	0.714	-1.670
C5	-0.714	-1.670
H6	2.336	-0.207
H7	-2.336	-0.207
H8	1.298	-2.581
H9	-1.298	-2.581

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8611	1.8611	2.6753	2.6753	2.5884	2.5884	3.7229	3.7229
C2	1.8611		2.5647	1.3542	2.3449	1.0788	3.6254	2.1405	3.3527
C3	1.8611	2.5647		2.3449	1.3542	3.6254	1.0788	3.3527	2.1405
C4	2.6753	1.3542	2.3449		1.4288	2.1834	3.3825	1.0820	2.2092
C5	2.6753	2.3449	1.3542	1.4288		3.3825	2.1834	2.2092	1.0820
H6	2.5884	1.0788	3.6254	2.1834	3.3825		4.6712	2.5904	4.3403
H7	2.5884	3.6254	1.0788	3.3825	2.1834	4.6712		4.3403	2.5904
H8	3.7229	2.1405	3.3527	1.0820	2.2092	2.5904	4.3403		2.5963
H9	3.7229	3.3527	2.1405	2.2092	1.0820	4.3403	2.5904	2.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.652	Se1	C2	H6	121.072
Se1	C3	C5	111.652	Se1	C3	H7	121.072
C2	Se1	C3	87.106	C2	C4	C5	114.795
C2	C4	H8	122.555	C3	C5	C4	114.795
C3	C5	H9	122.555	C4	C2	H6	127.276
C4	C5	H9	122.650	C5	C3	H7	127.276
C5	C4	H8	122.650

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/TZVP

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	0.137
2	C	-0.224
3	C	-0.224
4	C	-0.166
5	C	-0.166
6	H	0.179
7	H	0.179
8	H	0.142
9	H	0.142

<r²>	142.651
(<r²>)^1/2	11.944

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)