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	hartrees
Energy at 0K	-2555.949470
Energy at 298.15K	-2555.951964
HF Energy	-2555.949470
Nuclear repulsion energy	313.424115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3266	1.43
2	A₁	3219	3219	4.04
3	A₁	1485	1485	17.85
4	A₁	1385	1385	1.64
5	A₁	1099	1099	2.63
6	A₁	1048	1048	3.12
7	A₁	793	793	20.44
8	A₁	470	470	0.00
9	A₂	939	939	0.00
10	A₂	698	698	0.00
11	A₂	563	563	0.00
12	B₁	901	901	0.01
13	B₁	718	718	127.96
14	B₁	412	412	2.02
15	B₂	3264	3264	0.00
16	B₂	3205	3205	3.08
17	B₂	1580	1580	0.33
18	B₂	1273	1273	18.18
19	B₂	1103	1103	1.55
20	B₂	841	841	1.24
21	B₂	657	657	1.06

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.281	-0.433
C3	-1.281	-0.433
C4	0.712	-1.665
C5	-0.712	-1.665
H6	2.332	-0.194
H7	-2.332	-0.194
H8	1.298	-2.575
H9	-1.298	-2.575

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8511	1.8511	2.6657	2.6657	2.5776	2.5776	3.7133	3.7133
C2	1.8511		2.5613	1.3575	2.3426	1.0788	3.6211	2.1424	3.3527
C3	1.8511	2.5613		2.3426	1.3575	3.6211	1.0788	3.3527	2.1424
C4	2.6657	1.3575	2.3426		1.4231	2.1895	3.3812	1.0827	2.2063
C5	2.6657	2.3426	1.3575	1.4231		3.3812	2.1895	2.2063	1.0827
H6	2.5776	1.0788	3.6211	2.1895	3.3812		4.6650	2.5967	4.3424
H7	2.5776	3.6211	1.0788	3.3812	2.1895	4.6650		4.3424	2.5967
H8	3.7133	2.1424	3.3527	1.0827	2.2063	2.5967	4.3424		2.5967
H9	3.7133	3.3527	2.1424	2.2063	1.0827	4.3424	2.5967	2.5967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.440	Se1	C2	H6	120.949
Se1	C3	C5	111.440	Se1	C3	H7	120.949
C2	Se1	C3	87.551	C2	C4	C5	114.785
C2	C4	H8	122.399	C3	C5	C4	114.785
C3	C5	H9	122.399	C4	C2	H6	127.612
C4	C5	H9	122.816	C5	C3	H7	127.612
C5	C4	H8	122.816

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBE1PBE/Def2TZVPP

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	0.195
2	C	-0.172
3	C	-0.172
4	C	-0.149
5	C	-0.149
6	H	0.111
7	H	0.111
8	H	0.113
9	H	0.113

<r²>	141.876
(<r²>)^1/2	11.911

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)