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	hartrees
Energy at 0K	-2554.227727
Energy at 298.15K	-2554.230206
HF Energy	-2554.227727
Nuclear repulsion energy	311.501330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3143	1.53
2	A₁	3214	3095	7.05
3	A₁	1469	1414	16.97
4	A₁	1385	1333	2.95
5	A₁	1110	1068	3.48
6	A₁	1042	1003	3.05
7	A₁	776	747	21.23
8	A₁	465	448	0.10
9	A₂	943	908	0.00
10	A₂	701	675	0.00
11	A₂	561	540	0.00
12	B₁	909	875	0.03
13	B₁	724	697	145.17
14	B₁	435	418	2.08
15	B₂	3263	3141	0.63
16	B₂	3201	3081	4.23
17	B₂	1566	1508	0.83
18	B₂	1276	1228	20.14
19	B₂	1111	1069	1.90
20	B₂	832	801	1.22
21	B₂	619	596	1.27

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.286	-0.436
C3	-1.286	-0.436
C4	0.717	-1.678
C5	-0.717	-1.678
H6	2.340	-0.195
H7	-2.340	-0.195
H8	1.305	-2.591
H9	-1.305	-2.591

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8619	1.8619	2.6859	2.6859	2.5878	2.5878	3.7359	3.7359
C2	1.8619		2.5727	1.3668	2.3571	1.0810	3.6344	2.1546	3.3698
C3	1.8619	2.5727		2.3571	1.3668	3.6344	1.0810	3.3698	2.1546
C4	2.6859	1.3668	2.3571		1.4335	2.1992	3.3978	1.0852	2.2177
C5	2.6859	2.3571	1.3668	1.4335		3.3978	2.1992	2.2177	1.0852
H6	2.5878	1.0810	3.6344	2.1992	3.3978		4.6802	2.6100	4.3616
H7	2.5878	3.6344	1.0810	3.3978	2.1992	4.6802		4.3616	2.6100
H8	3.7359	2.1546	3.3698	1.0852	2.2177	2.6100	4.3616		2.6093
H9	3.7359	3.3698	2.1546	2.2177	1.0852	4.3616	2.6100	2.6093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.671	Se1	C2	H6	120.803
Se1	C3	C5	111.671	Se1	C3	H7	120.803
C2	Se1	C3	87.398	C2	C4	C5	114.631
C2	C4	H8	122.567	C3	C5	C4	114.631
C3	C5	H9	122.567	C4	C2	H6	127.526
C4	C5	H9	122.802	C5	C3	H7	127.526
C5	C4	H8	122.802

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.070
2	C	-0.231
3	C	-0.231
4	C	-0.088
5	C	-0.088
6	H	0.152
7	H	0.152
8	H	0.132
9	H	0.132

<r²>	143.780
(<r²>)^1/2	11.991

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)