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	hartrees
Energy at 0K	-2544.516175
Energy at 298.15K	-2544.518729
HF Energy	-2544.516175
Nuclear repulsion energy	311.054437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3130	2.92
2	A₁	3255	3091	2.03
3	A₁	1469	1395	18.07
4	A₁	1406	1335	0.74
5	A₁	1148	1091	3.98
6	A₁	1045	993	2.33
7	A₁	798	758	22.70
8	A₁	482	458	0.03
9	A₂	968	919	0.00
10	A₂	724	687	0.00
11	A₂	573	544	0.00
12	B₁	931	884	0.10
13	B₁	735	698	159.36
14	B₁	414	393	2.82
15	B₂	3291	3126	0.20
16	B₂	3240	3077	2.97
17	B₂	1578	1498	0.12
18	B₂	1317	1251	22.15
19	B₂	1141	1083	2.09
20	B₂	872	828	1.01
21	B₂	659	626	0.77

Atom	y (Å)	z (Å)
Se1	0.000	0.912
C2	1.289	-0.441
C3	-1.289	-0.441
C4	0.717	-1.679
C5	-0.717	-1.679
H6	2.342	-0.205
H7	-2.342	-0.205
H8	1.299	-2.590
H9	-1.299	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8689	1.8689	2.6882	2.6882	2.5948	2.5948	3.7358	3.7358
C2	1.8689		2.5785	1.3637	2.3574	1.0790	3.6390	2.1496	3.3647
C3	1.8689	2.5785		2.3574	1.3637	3.6390	1.0790	3.3647	2.1496
C4	2.6882	1.3637	2.3574		1.4339	2.1940	3.3957	1.0818	2.2128
C5	2.6882	2.3574	1.3637	1.4339		3.3957	2.1940	2.2128	1.0818
H6	2.5948	1.0790	3.6390	2.1940	3.3957		4.6842	2.6037	4.3533
H7	2.5948	3.6390	1.0790	3.3957	2.1940	4.6842		4.3533	2.6037
H8	3.7358	2.1496	3.3647	1.0818	2.2128	2.6037	4.3533		2.5986
H9	3.7358	3.3647	2.1496	2.2128	1.0818	4.3533	2.6037	2.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.570	Se1	C2	H6	120.978
Se1	C3	C5	111.570	Se1	C3	H7	120.978
C2	Se1	C3	87.236	C2	C4	C5	114.813
C2	C4	H8	122.622	C3	C5	C4	114.813
C3	C5	H9	122.622	C4	C2	H6	127.452
C4	C5	H9	122.565	C5	C3	H7	127.452
C5	C4	H8	122.565

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: mPW1PW91/3-21G*

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	0.252
2	C	-0.354
3	C	-0.354
4	C	-0.240
5	C	-0.240
6	H	0.240
7	H	0.240
8	H	0.227
9	H	0.227

<r²>	143.281
(<r²>)^1/2	11.970

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)