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	hartrees
Energy at 0K	-2543.684808
Energy at 298.15K	-2543.687444
HF Energy	-2543.684808
Nuclear repulsion energy	309.483405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3192	1.59
2	A₁	3258	3139	1.94
3	A₁	1495	1440	21.90
4	A₁	1415	1363	0.15
5	A₁	1148	1106	3.92
6	A₁	1043	1005	2.36
7	A₁	797	768	22.60
8	A₁	491	473	0.08
9	A₂	1023	985	0.00
10	A₂	765	737	0.00
11	A₂	598	576	0.00
12	B₁	980	944	5.01
13	B₁	764	736	177.17
14	B₁	421	406	1.80
15	B₂	3310	3188	0.00
16	B₂	3243	3124	3.05
17	B₂	1599	1540	0.02
18	B₂	1330	1282	20.52
19	B₂	1142	1100	3.21
20	B₂	875	843	1.03
21	B₂	641	618	0.48

Atom	y (Å)	z (Å)
Se1	0.000	0.922
C2	1.290	-0.455
C3	-1.290	-0.455
C4	0.718	-1.686
C5	-0.718	-1.686
H6	2.345	-0.233
H7	-2.345	-0.233
H8	1.301	-2.597
H9	-1.301	-2.597

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8867	1.8867	2.7045	2.7045	2.6143	2.6143	3.7520	3.7520
C2	1.8867		2.5807	1.3577	2.3555	1.0780	3.6424	2.1427	3.3627
C3	1.8867	2.5807		2.3555	1.3577	3.6424	1.0780	3.3627	2.1427
C4	2.7045	1.3577	2.3555		1.4357	2.1814	3.3901	1.0823	2.2154
C5	2.7045	2.3555	1.3577	1.4357		3.3901	2.1814	2.2154	1.0823
H6	2.6143	1.0780	3.6424	2.1814	3.3901		4.6907	2.5843	4.3460
H7	2.6143	3.6424	1.0780	3.3901	2.1814	4.6907		4.3460	2.5843
H8	3.7520	2.1427	3.3627	1.0823	2.2154	2.5843	4.3460		2.6027
H9	3.7520	3.3627	2.1427	2.2154	1.0823	4.3460	2.5843	2.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.908	Se1	C2	H6	121.298
Se1	C3	C5	111.908	Se1	C3	H7	121.298
C2	Se1	C3	86.304	C2	C4	C5	114.940
C2	C4	H8	122.433	C3	C5	C4	114.940
C3	C5	H9	122.433	C4	C2	H6	126.794
C4	C5	H9	122.627	C5	C3	H7	126.794
C5	C4	H8	122.627

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/3-21G

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	0.661
2	C	-0.632
3	C	-0.632
4	C	-0.176
5	C	-0.176
6	H	0.251
7	H	0.251
8	H	0.226
9	H	0.226

<r²>	144.745
(<r²>)^1/2	12.031

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)