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	hartrees
Energy at 0K	-2553.599486
Energy at 298.15K	-2553.601789
HF Energy	-2553.599486
Nuclear repulsion energy	310.476372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3158	1.32
2	A₁	3152	3107	8.52
3	A₁	1455	1434	11.66
4	A₁	1348	1329	2.29
5	A₁	1077	1061	1.90
6	A₁	1024	1009	3.49
7	A₁	755	744	17.08
8	A₁	450	444	0.05
9	A₂	898	885	0.00
10	A₂	661	652	0.00
11	A₂	546	539	0.00
12	B₁	849	837	0.02
13	B₁	701	691	107.96
14	B₁	395	390	2.61
15	B₂	3202	3156	1.14
16	B₂	3138	3093	4.88
17	B₂	1533	1511	0.17
18	B₂	1233	1216	20.33
19	B₂	1073	1058	0.72
20	B₂	808	797	0.79
21	B₂	615	606	0.64

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.294	-0.435
C3	-1.294	-0.435
C4	0.716	-1.682
C5	-0.716	-1.682
H6	2.356	-0.192
H7	-2.356	-0.192
H8	1.309	-2.602
H9	-1.309	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8673	1.8673	2.6912	2.6912	2.6016	2.6016	3.7496	3.7496
C2	1.8673		2.5872	1.3744	2.3657	1.0896	3.6574	2.1673	3.3865
C3	1.8673	2.5872		2.3657	1.3744	3.6574	1.0896	3.3865	2.1673
C4	2.6912	1.3744	2.3657		1.4330	2.2153	3.4146	1.0939	2.2242
C5	2.6912	2.3657	1.3744	1.4330		3.4146	2.2153	2.2242	1.0939
H6	2.6016	1.0896	3.6574	2.2153	3.4146		4.7116	2.6276	4.3858
H7	2.6016	3.6574	1.0896	3.4146	2.2153	4.7116		4.3858	2.6276
H8	3.7496	2.1673	3.3865	1.0939	2.2242	2.6276	4.3858		2.6172
H9	3.7496	3.3865	2.1673	2.2242	1.0939	4.3858	2.6276	2.6172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.324	Se1	C2	H6	120.976
Se1	C3	C5	111.324	Se1	C3	H7	120.976
C2	Se1	C3	87.696	C2	C4	C5	114.827
C2	C4	H8	122.404	C3	C5	C4	114.827
C3	C5	H9	122.404	C4	C2	H6	127.700
C4	C5	H9	122.768	C5	C3	H7	127.700
C5	C4	H8	122.768

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/6-31G*

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	0.113
2	C	-0.259
3	C	-0.259
4	C	-0.117
5	C	-0.117
6	H	0.173
7	H	0.173
8	H	0.147
9	H	0.147

<r²>	143.706
(<r²>)^1/2	11.988

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)