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	hartrees
Energy at 0K	-2553.599468
Energy at 298.15K	-2553.601767
HF Energy	-2553.599468
Nuclear repulsion energy	310.460741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3149	1.32
2	A₁	3151	3099	8.51
3	A₁	1455	1431	11.66
4	A₁	1348	1326	2.26
5	A₁	1076	1059	1.90
6	A₁	1024	1007	3.51
7	A₁	753	740	17.08
8	A₁	449	442	0.06
9	A₂	898	883	0.00
10	A₂	661	650	0.00
11	A₂	546	537	0.00
12	B₁	849	835	0.02
13	B₁	701	689	108.00
14	B₁	396	389	2.59
15	B₂	3200	3147	1.13
16	B₂	3136	3085	4.87
17	B₂	1532	1507	0.17
18	B₂	1233	1213	20.34
19	B₂	1073	1056	0.72
20	B₂	808	795	0.77
21	B₂	613	603	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	1.308	-2.602
H9	-1.308	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8675	1.8675	2.6913	2.6913	2.6018	2.6018	3.7497	3.7497
C2	1.8675		2.5874	1.3744	2.3657	1.0896	3.6577	2.1673	3.3865
C3	1.8675	2.5874		2.3657	1.3744	3.6577	1.0896	3.3865	2.1673
C4	2.6913	1.3744	2.3657		1.4330	2.2155	3.4147	1.0939	2.2241
C5	2.6913	2.3657	1.3744	1.4330		3.4147	2.2155	2.2241	1.0939
H6	2.6018	1.0896	3.6577	2.2155	3.4147		4.7118	2.6278	4.3859
H7	2.6018	3.6577	1.0896	3.4147	2.2155	4.7118		4.3859	2.6278
H8	3.7497	2.1673	3.3865	1.0939	2.2241	2.6278	4.3859		2.6170
H9	3.7497	3.3865	2.1673	2.2241	1.0939	4.3859	2.6278	2.6170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.318	Se1	C2	H6	120.974
Se1	C3	C5	111.318	Se1	C3	H7	120.974
C2	Se1	C3	87.697	C2	C4	C5	114.833
C2	C4	H8	122.402	C3	C5	C4	114.833
C3	C5	H9	122.402	C4	C2	H6	127.708
C4	C5	H9	122.764	C5	C3	H7	127.708
C5	C4	H8	122.764

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBEultrafine/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>	143.716
(<r²>)^1/2	11.988

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)