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	hartrees
Energy at 0K	-164.073181
Energy at 298.15K	-164.075660
HF Energy	-164.073181
Nuclear repulsion energy	129.445399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3320	4.34
2	A₁	3271	3271	7.22
3	A₁	1513	1513	30.29
4	A₁	1395	1395	0.44
5	A₁	1136	1136	3.84
6	A₁	1049	1049	4.26
7	A₁	774	774	29.58
8	A₁	466	466	0.38
9	A₂	981	981	0.00
10	A₂	721	721	0.00
11	A₂	567	567	0.00
12	B₁	934	934	0.13
13	B₁	730	730	220.25
14	B₁	398	398	2.98
15	B₂	3313	3313	4.45
16	B₂	3255	3255	5.95
17	B₂	1596	1596	0.59
18	B₂	1296	1296	27.57
19	B₂	1137	1137	4.40
20	B₂	857	857	1.25
21	B₂	625	625	0.77

Atom	y (Å)	z (Å)
Se1	0.000	0.926
C2	1.298	-0.454
C3	-1.298	-0.454
C4	0.723	-1.698
C5	-0.723	-1.698
H6	2.352	-0.217
H7	-2.352	-0.217
H8	1.306	-2.611
H9	-1.306	-2.611

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8950	1.8950	2.7217	2.7217	2.6155	2.6155	3.7704	3.7704
C2	1.8950		2.5967	1.3702	2.3733	1.0803	3.6584	2.1565	3.3817
C3	1.8950	2.5967		2.3733	1.3702	3.6584	1.0803	3.3817	2.1565
C4	2.7217	1.3702	2.3733		1.4462	2.2014	3.4132	1.0834	2.2254
C5	2.7217	2.3733	1.3702	1.4462		3.4132	2.2014	2.2254	1.0834
H6	2.6155	1.0803	3.6584	2.2014	3.4132		4.7047	2.6119	4.3721
H7	2.6155	3.6584	1.0803	3.4132	2.2014	4.7047		4.3721	2.6119
H8	3.7704	2.1565	3.3817	1.0834	2.2254	2.6119	4.3721		2.6130
H9	3.7704	3.3817	2.1565	2.2254	1.0834	4.3721	2.6119	2.6130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.926	Se1	C2	H6	120.581
Se1	C3	C5	111.926	Se1	C3	H7	120.581
C2	Se1	C3	86.496	C2	C4	C5	114.826
C2	C4	H8	122.592	C3	C5	C4	114.826
C3	C5	H9	122.592	C4	C2	H6	127.493
C4	C5	H9	122.582	C5	C3	H7	127.493
C5	C4	H8	122.582

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: wB97X-D/SDD

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	0.365
2	C	-0.539
3	C	-0.539
4	C	-0.139
5	C	-0.139
6	H	0.254
7	H	0.254
8	H	0.243
9	H	0.243

<r²>	119.788
(<r²>)^1/2	10.945

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)