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	hartrees
Energy at 0K	-2554.272917
Energy at 298.15K	-2554.275433
HF Energy	-2554.272917
Nuclear repulsion energy	314.165263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3147	1.76
2	A₁	3208	3095	9.81
3	A₁	1459	1407	11.52
4	A₁	1382	1334	1.78
5	A₁	1103	1065	2.78
6	A₁	1046	1010	2.13
7	A₁	807	779	16.10
8	A₁	479	462	0.03
9	A₂	938	905	0.00
10	A₂	704	680	0.00
11	A₂	559	539	0.00
12	B₁	902	870	0.13
13	B₁	740	714	96.81
14	B₁	411	396	2.02
15	B₂	3259	3145	1.50
16	B₂	3192	3080	5.57
17	B₂	1554	1500	0.04
18	B₂	1268	1224	15.94
19	B₂	1108	1070	0.92
20	B₂	834	804	1.06
21	B₂	674	651	0.64

Atom	y (Å)	z (Å)
Se1	0.000	0.898
C2	1.281	-0.421
C3	-1.281	-0.421
C4	0.714	-1.664
C5	-0.714	-1.664
H6	2.333	-0.179
H7	-2.333	-0.179
H8	1.301	-2.575
H9	-1.301	-2.575

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8382	1.8382	2.6591	2.6591	2.5696	2.5696	3.7088	3.7088
C2	1.8382		2.5616	1.3662	2.3502	1.0796	3.6219	2.1547	3.3627
C3	1.8382	2.5616		2.3502	1.3662	3.6219	1.0796	3.3627	2.1547
C4	2.6591	1.3662	2.3502		1.4276	2.1967	3.3892	1.0843	2.2114
C5	2.6591	2.3502	1.3662	1.4276		3.3892	2.1967	2.2114	1.0843
H6	2.5696	1.0796	3.6219	2.1967	3.3892		4.6661	2.6089	4.3528
H7	2.5696	3.6219	1.0796	3.3892	2.1967	4.6661		4.3528	2.6089
H8	3.7088	2.1547	3.3627	1.0843	2.2114	2.6089	4.3528		2.6019
H9	3.7088	3.3627	2.1547	2.2114	1.0843	4.3528	2.6089	2.6019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.312	Se1	C2	H6	121.245
Se1	C3	C5	111.312	Se1	C3	H7	121.245
C2	Se1	C3	88.337	C2	C4	C5	114.519
C2	C4	H8	122.694	C3	C5	C4	114.519
C3	C5	H9	122.694	C4	C2	H6	127.443
C4	C5	H9	122.787	C5	C3	H7	127.443
C5	C4	H8	122.787

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.308
2	C	-0.344
3	C	-0.344
4	C	-0.081
5	C	-0.081
6	H	0.145
7	H	0.145
8	H	0.126
9	H	0.126

<r²>	140.905
(<r²>)^1/2	11.870

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)