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	hartrees
Energy at 0K	-2557.472204
Energy at 298.15K	-2557.474503
HF Energy	-2557.472204
Nuclear repulsion energy	308.688384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3202	1.23
2	A₁	3152	3152	10.39
3	A₁	1435	1435	13.64
4	A₁	1334	1334	4.06
5	A₁	1067	1067	1.41
6	A₁	1016	1016	2.95
7	A₁	745	745	18.20
8	A₁	451	451	0.12
9	A₂	870	870	0.00
10	A₂	648	648	0.00
11	A₂	536	536	0.00
12	B₁	831	831	0.26
13	B₁	679	679	127.31
14	B₁	389	389	2.17
15	B₂	3200	3200	2.16
16	B₂	3138	3138	4.77
17	B₂	1514	1514	1.58
18	B₂	1225	1225	20.22
19	B₂	1069	1069	1.00
20	B₂	817	817	0.86
21	B₂	604	604	0.79

Atom	y (Å)	z (Å)
Se1	0.000	0.920
C2	1.298	-0.446
C3	-1.298	-0.446
C4	0.718	-1.692
C5	-0.718	-1.692
H6	2.359	-0.197
H7	-2.359	-0.197
H8	1.311	-2.612
H9	-1.311	-2.612

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8841	1.8841	2.7092	2.7092	2.6105	2.6105	3.7670	3.7670
C2	1.8841		2.5965	1.3751	2.3710	1.0899	3.6662	2.1663	3.3911
C3	1.8841	2.5965		2.3710	1.3751	3.6662	1.0899	3.3911	2.1663
C4	2.7092	1.3751	2.3710		1.4368	2.2203	3.4219	1.0937	2.2277
C5	2.7092	2.3710	1.3751	1.4368		3.4219	2.2203	2.2277	1.0937
H6	2.6105	1.0899	3.6662	2.2203	3.4219		4.7190	2.6327	4.3934
H7	2.6105	3.6662	1.0899	3.4219	2.2203	4.7190		4.3934	2.6327
H8	3.7670	2.1663	3.3911	1.0937	2.2277	2.6327	4.3934		2.6215
H9	3.7670	3.3911	2.1663	2.2277	1.0937	4.3934	2.6327	2.6215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.501	Se1	C2	H6	120.376
Se1	C3	C5	111.501	Se1	C3	H7	120.376
C2	Se1	C3	87.115	C2	C4	C5	114.941
C2	C4	H8	122.264	C3	C5	C4	114.941
C3	C5	H9	122.264	C4	C2	H6	128.123
C4	C5	H9	122.794	C5	C3	H7	128.123
C5	C4	H8	122.794

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B97D3/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	0.617
2	C	-0.030
3	C	-0.030
4	C	0.821
5	C	0.821
6	H	-0.581
7	H	-0.581
8	H	-0.517
9	H	-0.517

<r²>	145.695
(<r²>)^1/2	12.070

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)