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	hartrees
Energy at 0K	-2527.848604
Energy at 298.15K	-2527.850896
HF Energy	-2527.848604
Nuclear repulsion energy	309.586190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3508	3508	0.25
2	A₁	3478	3478	14.19
3	A₁	1580	1580	18.32
4	A₁	1501	1501	0.05
5	A₁	1177	1177	1.45
6	A₁	1095	1095	0.08
7	A₁	835	835	16.40
8	A₁	505	505	0.44
9	A₂	978	978	0.00
10	A₂	765	765	0.00
11	A₂	580	580	0.00
12	B₁	959	959	0.16
13	B₁	755	755	36.98
14	B₁	413	413	0.29
15	B₂	3500	3500	19.77
16	B₂	3465	3465	1.88
17	B₂	1699	1699	1.36
18	B₂	1359	1359	10.16
19	B₂	1185	1185	0.45
20	B₂	901	901	0.01
21	B₂	681	681	0.53

Atom	y (Å)	z (Å)
Se1	0.000	0.918
C2	1.286	-0.440
C3	-1.286	-0.440
C4	0.726	-1.690
C5	-0.726	-1.690
H6	2.356	-0.207
H7	-2.356	-0.207
H8	1.319	-2.614
H9	-1.319	-2.614

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8705	1.8705	2.7068	2.7068	2.6108	2.6108	3.7696	3.7696
C2	1.8705		2.5728	1.3694	2.3691	1.0945	3.6498	2.1737	3.3929
C3	1.8705	2.5728		2.3691	1.3694	3.6498	1.0945	3.3929	2.1737
C4	2.7068	1.3694	2.3691		1.4528	2.2029	3.4202	1.0975	2.2443
C5	2.7068	2.3691	1.3694	1.4528		3.4202	2.2029	2.2443	1.0975
H6	2.6108	1.0945	3.6498	2.2029	3.4202		4.7118	2.6202	4.3925
H7	2.6108	3.6498	1.0945	3.4202	2.2029	4.7118		4.3925	2.6202
H8	3.7696	2.1737	3.3929	1.0975	2.2443	2.6202	4.3925		2.6379
H9	3.7696	3.3929	2.1737	2.2443	1.0975	4.3925	2.6202	2.6379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.408	Se1	C2	H6	121.170
Se1	C3	C5	112.408	Se1	C3	H7	121.170
C2	Se1	C3	86.901	C2	C4	C5	114.141
C2	C4	H8	123.183	C3	C5	C4	114.141
C3	C5	H9	123.183	C4	C2	H6	126.421
C4	C5	H9	122.676	C5	C3	H7	126.421
C5	C4	H8	122.676

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/STO-3G

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	0.234
2	C	-0.184
3	C	-0.184
4	C	-0.093
5	C	-0.093
6	H	0.084
7	H	0.084
8	H	0.076
9	H	0.076

<r²>	143.547
(<r²>)^1/2	11.981

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)