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	hartrees
Energy at 0K	-2544.108051
Energy at 298.15K	-2544.110483
HF Energy	-2544.108051
Nuclear repulsion energy	305.667837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3191	1.47
2	A₁	3148	3131	6.57
3	A₁	1414	1406	16.34
4	A₁	1365	1357	1.91
5	A₁	1115	1109	2.73
6	A₁	1000	995	2.09
7	A₁	752	748	18.10
8	A₁	465	462	0.20
9	A₂	955	949	0.00
10	A₂	707	703	0.00
11	A₂	572	569	0.00
12	B₁	911	906	3.24
13	B₁	721	717	142.46
14	B₁	401	399	2.13
15	B₂	3205	3187	1.87
16	B₂	3133	3115	4.56
17	B₂	1523	1514	0.00
18	B₂	1285	1278	21.69
19	B₂	1106	1100	1.77
20	B₂	846	841	0.88
21	B₂	590	587	0.29

Atom	y (Å)	z (Å)
Se1	0.000	0.935
C2	1.307	-0.466
C3	-1.307	-0.466
C4	0.724	-1.706
C5	-0.724	-1.706
H6	2.368	-0.240
H7	-2.368	-0.240
H8	1.308	-2.625
H9	-1.308	-2.625

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9158	1.9158	2.7383	2.7383	2.6429	2.6429	3.7931	3.7931
C2	1.9158		2.6143	1.3707	2.3796	1.0843	3.6817	2.1597	3.3918
C3	1.9158	2.6143		2.3796	1.3707	3.6817	1.0843	3.3918	2.1597
C4	2.7383	1.3707	2.3796		1.4473	2.2030	3.4215	1.0895	2.2302
C5	2.7383	2.3796	1.3707	1.4473		3.4215	2.2030	2.2302	1.0895
H6	2.6429	1.0843	3.6817	2.2030	3.4215		4.7352	2.6105	4.3823
H7	2.6429	3.6817	1.0843	3.4215	2.2030	4.7352		4.3823	2.6105
H8	3.7931	2.1597	3.3918	1.0895	2.2302	2.6105	4.3823		2.6165
H9	3.7931	3.3918	2.1597	2.2302	1.0895	4.3823	2.6105	2.6165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.785	Se1	C2	H6	120.983
Se1	C3	C5	111.785	Se1	C3	H7	120.983
C2	Se1	C3	86.043	C2	C4	C5	115.194
C2	C4	H8	122.358	C3	C5	C4	115.194
C3	C5	H9	122.358	C4	C2	H6	127.232
C4	C5	H9	122.448	C5	C3	H7	127.232
C5	C4	H8	122.448

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/3-21G

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	0.587
2	C	-0.538
3	C	-0.538
4	C	-0.123
5	C	-0.123
6	H	0.198
7	H	0.198
8	H	0.170
9	H	0.170

<r²>	147.752
(<r²>)^1/2	12.155

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)