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	hartrees
Energy at 0K	-2556.410128
Energy at 298.15K	-2556.412582
HF Energy	-2556.410128
Nuclear repulsion energy	312.045238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3128	1.56
2	A₁	3192	3081	7.31
3	A₁	1458	1408	13.88
4	A₁	1375	1327	3.82
5	A₁	1099	1061	2.31
6	A₁	1038	1002	2.58
7	A₁	775	748	18.44
8	A₁	461	445	0.01
9	A₂	924	892	0.00
10	A₂	690	666	0.00
11	A₂	549	530	0.00
12	B₁	891	860	0.09
13	B₁	718	693	126.13
14	B₁	403	389	2.17
15	B₂	3238	3126	0.60
16	B₂	3177	3066	3.84
17	B₂	1554	1499	0.69
18	B₂	1270	1226	18.47
19	B₂	1103	1064	1.10
20	B₂	833	804	1.06
21	B₂	640	617	0.89

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.286	-0.438
C3	-1.286	-0.438
C4	0.713	-1.673
C5	-0.713	-1.673
H6	2.337	-0.195
H7	-2.337	-0.195
H8	1.299	-2.584
H9	-1.299	-2.584

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8619	1.8619	2.6787	2.6787	2.5846	2.5846	3.7264	3.7264
C2	1.8619		2.5718	1.3616	2.3502	1.0786	3.6309	2.1460	3.3599
C3	1.8619	2.5718		2.3502	1.3616	3.6309	1.0786	3.3599	2.1460
C4	2.6787	1.3616	2.3502		1.4269	2.1954	3.3895	1.0828	2.2093
C5	2.6787	2.3502	1.3616	1.4269		3.3895	2.1954	2.2093	1.0828
H6	2.5846	1.0786	3.6309	2.1954	3.3895		4.6738	2.6041	4.3506
H7	2.5846	3.6309	1.0786	3.3895	2.1954	4.6738		4.3506	2.6041
H8	3.7264	2.1460	3.3599	1.0828	2.2093	2.6041	4.3506		2.5989
H9	3.7264	3.3599	2.1460	2.2093	1.0828	4.3506	2.6041	2.5989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.458	Se1	C2	H6	120.682
Se1	C3	C5	111.458	Se1	C3	H7	120.682
C2	Se1	C3	87.358	C2	C4	C5	114.863
C2	C4	H8	122.372	C3	C5	C4	114.863
C3	C5	H9	122.372	C4	C2	H6	127.860
C4	C5	H9	122.765	C5	C3	H7	127.860
C5	C4	H8	122.765

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.208
2	C	-0.517
3	C	-0.517
4	C	-0.143
5	C	-0.143
6	H	0.295
7	H	0.295
8	H	0.262
9	H	0.262

<r²>	142.994
(<r²>)^1/2	11.958

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)