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	hartrees
Energy at 0K	-2556.378924
Energy at 298.15K	-2556.381192
HF Energy	-2556.378924
Nuclear repulsion energy	307.751625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3165	1.21
2	A₁	3119	3111	7.87
3	A₁	1411	1407	13.88
4	A₁	1330	1327	4.46
5	A₁	1080	1078	2.33
6	A₁	1004	1002	2.95
7	A₁	732	730	19.74
8	A₁	441	440	0.20
9	A₂	879	877	0.00
10	A₂	652	650	0.00
11	A₂	533	532	0.00
12	B₁	840	838	0.05
13	B₁	679	677	130.15
14	B₁	388	387	2.72
15	B₂	3171	3163	0.84
16	B₂	3106	3098	4.18
17	B₂	1505	1502	0.83
18	B₂	1233	1229	24.65
19	B₂	1079	1076	1.27
20	B₂	816	814	1.00
21	B₂	583	582	0.71

Atom	y (Å)	z (Å)
Se1	0.000	0.925
C2	1.302	-0.456
C3	-1.302	-0.456
C4	0.718	-1.695
C5	-0.718	-1.695
H6	2.359	-0.215
H7	-2.359	-0.215
H8	1.304	-2.613
H9	-1.304	-2.613

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8983	1.8983	2.7166	2.7166	2.6204	2.6204	3.7707	3.7707
C2	1.8983		2.6044	1.3693	2.3701	1.0845	3.6696	2.1566	3.3832
C3	1.8983	2.6044		2.3701	1.3693	3.6696	1.0845	3.3832	2.1566
C4	2.7166	1.3693	2.3701		1.4369	2.2098	3.4153	1.0891	2.2215
C5	2.7166	2.3701	1.3693	1.4369		3.4153	2.2098	2.2215	1.0891
H6	2.6204	1.0845	3.6696	2.2098	3.4153		4.7189	2.6198	4.3789
H7	2.6204	3.6696	1.0845	3.4153	2.2098	4.7189		4.3789	2.6198
H8	3.7707	2.1566	3.3832	1.0891	2.2215	2.6198	4.3789		2.6090
H9	3.7707	3.3832	2.1566	2.2215	1.0891	4.3789	2.6198	2.6090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.454	Se1	C2	H6	120.454
Se1	C3	C5	111.454	Se1	C3	H7	120.454
C2	Se1	C3	86.626	C2	C4	C5	115.233
C2	C4	H8	122.214	C3	C5	C4	115.233
C3	C5	H9	122.214	C4	C2	H6	128.092
C4	C5	H9	122.553	C5	C3	H7	128.092
C5	C4	H8	122.553

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: BLYP/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	-0.191
3	C	-0.191
4	C	-0.147
5	C	-0.147
6	H	0.154
7	H	0.154
8	H	0.116
9	H	0.116

<r²>	146.549
(<r²>)^1/2	12.106

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)