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	hartrees
Energy at 0K	-2555.793263
Energy at 298.15K	-2555.795561
HF Energy	-2555.793263
Nuclear repulsion energy	309.152117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3167	1.06
2	A₁	3141	3122	5.02
3	A₁	1438	1430	13.29
4	A₁	1325	1317	2.96
5	A₁	1054	1047	1.08
6	A₁	1013	1007	3.93
7	A₁	753	748	17.59
8	A₁	450	447	0.01
9	A₂	869	863	0.00
10	A₂	647	643	0.00
11	A₂	536	533	0.00
12	B₁	827	822	0.37
13	B₁	679	675	126.66
14	B₁	391	389	2.35
15	B₂	3184	3165	0.10
16	B₂	3127	3108	3.05
17	B₂	1507	1498	1.34
18	B₂	1210	1203	19.17
19	B₂	1055	1048	1.35
20	B₂	802	797	0.84
21	B₂	617	613	1.02

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.297	-0.441
C3	-1.297	-0.441
C4	0.717	-1.691
C5	-0.717	-1.691
H6	2.362	-0.190
H7	-2.362	-0.190
H8	1.314	-2.612
H9	-1.314	-2.612

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8776	1.8776	2.7045	2.7045	2.6086	2.6086	3.7659	3.7659
C2	1.8776		2.5934	1.3774	2.3703	1.0943	3.6672	2.1714	3.3956
C3	1.8776	2.5934		2.3703	1.3774	3.6672	1.0943	3.3956	2.1714
C4	2.7045	1.3774	2.3703		1.4348	2.2260	3.4253	1.0978	2.2306
C5	2.7045	2.3703	1.3774	1.4348		3.4253	2.2260	2.2306	1.0978
H6	2.6086	1.0943	3.6672	2.2260	3.4253		4.7238	2.6389	4.4019
H7	2.6086	3.6672	1.0943	3.4253	2.2260	4.7238		4.4019	2.6389
H8	3.7659	2.1714	3.3956	1.0978	2.2306	2.6389	4.4019		2.6278
H9	3.7659	3.3956	2.1714	2.2306	1.0978	4.4019	2.6389	2.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.452	Se1	C2	H6	120.443
Se1	C3	C5	111.452	Se1	C3	H7	120.443
C2	Se1	C3	87.357	C2	C4	C5	114.870
C2	C4	H8	122.221	C3	C5	C4	114.870
C3	C5	H9	122.221	C4	C2	H6	128.105
C4	C5	H9	122.909	C5	C3	H7	128.105
C5	C4	H8	122.909

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	Se	0.703
2	C	-0.109
3	C	-0.109
4	C	0.856
5	C	0.856
6	H	-0.579
7	H	-0.579
8	H	-0.519
9	H	-0.519

<r²>	145.476
(<r²>)^1/2	12.061

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)