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	hartrees
Energy at 0K	-2553.521032
Energy at 298.15K	-2553.523456
HF Energy	-2553.310417
Nuclear repulsion energy	311.452912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3126	2.12
2	A₁	3246	3081	8.08
3	A₁	1488	1413	14.79
4	A₁	1399	1328	2.68
5	A₁	1123	1066	3.09
6	A₁	1053	1000	2.25
7	A₁	773	733	19.71
8	A₁	460	437	0.18
9	A₂	924	877	0.00
10	A₂	696	661	0.00
11	A₂	557	529	0.00
12	B₁	893	847	0.08
13	B₁	729	692	109.47
14	B₁	403	383	2.21
15	B₂	3292	3124	1.26
16	B₂	3232	3068	5.08
17	B₂	1581	1501	0.00
18	B₂	1290	1225	21.12
19	B₂	1120	1063	0.46
20	B₂	841	798	0.83
21	B₂	628	596	0.37

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.289	-0.437
C3	-1.289	-0.437
C4	0.715	-1.677
C5	-0.715	-1.677
H6	2.344	-0.201
H7	-2.344	-0.201
H8	1.301	-2.589
H9	-1.301	-2.589

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8643	1.8643	2.6835	2.6835	2.5939	2.5939	3.7330	3.7330
C2	1.8643		2.5783	1.3664	2.3566	1.0805	3.6405	2.1524	3.3676
C3	1.8643	2.5783		2.3566	1.3664	3.6405	1.0805	3.3676	2.1524
C4	2.6835	1.3664	2.3566		1.4298	2.1975	3.3958	1.0844	2.2127
C5	2.6835	2.3566	1.3664	1.4298		3.3958	2.1975	2.2127	1.0844
H6	2.5939	1.0805	3.6405	2.1975	3.3958		4.6874	2.6055	4.3570
H7	2.5939	3.6405	1.0805	3.3958	2.1975	4.6874		4.3570	2.6055
H8	3.7330	2.1524	3.3676	1.0844	2.2127	2.6055	4.3570		2.6016
H9	3.7330	3.3676	2.1524	2.2127	1.0844	4.3570	2.6055	2.6016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.398	Se1	C2	H6	121.175
Se1	C3	C5	111.398	Se1	C3	H7	121.175
C2	Se1	C3	87.501	C2	C4	C5	114.852
C2	C4	H8	122.446	C3	C5	C4	114.852
C3	C5	H9	122.446	C4	C2	H6	127.427
C4	C5	H9	122.703	C5	C3	H7	127.427
C5	C4	H8	122.703

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B2PLYP/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	0.095
2	C	-0.256
3	C	-0.256
4	C	-0.129
5	C	-0.129
6	H	0.180
7	H	0.180
8	H	0.157
9	H	0.157

<r²>	143.155
(<r²>)^1/2	11.965

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)