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	hartrees
Energy at 0K	-2554.341355
Energy at 298.15K	-2554.343814
HF Energy	-2553.598740
Nuclear repulsion energy	309.829184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3302	2.06
2	A₁	3264	3264	4.40
3	A₁	1487	1487	24.67
4	A₁	1390	1390	2.58
5	A₁	1098	1098	2.77
6	A₁	1039	1039	1.54
7	A₁	780	780	23.35
8	A₁	466	466	0.10
9	A₂	901	901	0.00
10	A₂	695	695	0.00
11	A₂	543	543	0.00
12	B₁	893	893	0.01
13	B₁	718	718	128.15
14	B₁	400	400	1.80
15	B₂	3298	3298	0.72
16	B₂	3249	3249	3.15
17	B₂	1580	1580	1.07
18	B₂	1282	1282	17.65
19	B₂	1100	1100	0.46
20	B₂	837	837	0.96
21	B₂	646	646	0.56

Atom	y (Å)	z (Å)
Se1	0.000	0.915
C2	1.292	-0.437
C3	-1.292	-0.437
C4	0.723	-1.688
C5	-0.723	-1.688
H6	2.353	-0.202
H7	-2.353	-0.202
H8	1.317	-2.603
H9	-1.317	-2.603

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8702	1.8702	2.7019	2.7019	2.6048	2.6048	3.7563	3.7563
C2	1.8702		2.5835	1.3743	2.3714	1.0875	3.6527	2.1657	3.3902
C3	1.8702	2.5835		2.3714	1.3743	3.6527	1.0875	3.3902	2.1657
C4	2.7019	1.3743	2.3714		1.4457	2.2066	3.4166	1.0905	2.2352
C5	2.7019	2.3714	1.3743	1.4457		3.4166	2.2066	2.2352	1.0905
H6	2.6048	1.0875	3.6527	2.2066	3.4166		4.7067	2.6155	4.3859
H7	2.6048	3.6527	1.0875	3.4166	2.2066	4.7067		4.3859	2.6155
H8	3.7563	2.1657	3.3902	1.0905	2.2352	2.6155	4.3859		2.6335
H9	3.7563	3.3902	2.1657	2.2352	1.0905	4.3859	2.6155	2.6335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.861	Se1	C2	H6	121.161
Se1	C3	C5	111.861	Se1	C3	H7	121.161
C2	Se1	C3	87.369	C2	C4	C5	114.455
C2	C4	H8	122.545	C3	C5	C4	114.455
C3	C5	H9	122.545	C4	C2	H6	126.978
C4	C5	H9	123.000	C5	C3	H7	126.978
C5	C4	H8	123.000

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: MP3=FULL/aug-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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)