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	hartrees
Energy at 0K	-2556.300208
Energy at 298.15K	-2556.302645
HF Energy	-2556.300208
Nuclear repulsion energy	311.234965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3147	1.99
2	A₁	3220	3108	4.30
3	A₁	1492	1439	17.10
4	A₁	1372	1324	1.44
5	A₁	1085	1047	2.22
6	A₁	1041	1004	3.36
7	A₁	777	750	20.29
8	A₁	464	448	0.07
9	A₂	922	890	0.00
10	A₂	682	658	0.00
11	A₂	554	534	0.00
12	B₁	881	850	0.05
13	B₁	709	684	112.62
14	B₁	403	389	2.61
15	B₂	3259	3145	0.03
16	B₂	3206	3094	3.72
17	B₂	1577	1522	0.54
18	B₂	1251	1207	19.87
19	B₂	1089	1051	1.62
20	B₂	829	800	1.29
21	B₂	642	620	0.81

Atom	y (Å)	z (Å)
Se1	0.000	0.910
C2	1.288	-0.437
C3	-1.288	-0.437
C4	0.715	-1.678
C5	-0.715	-1.678
H6	2.350	-0.194
H7	-2.350	-0.194
H8	1.308	-2.595
H9	-1.308	-2.595

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8642	1.8642	2.6853	2.6853	2.5964	2.5964	3.7412	3.7412
C2	1.8642		2.5762	1.3663	2.3565	1.0889	3.6458	2.1575	3.3755
C3	1.8642	2.5762		2.3565	1.3663	3.6458	1.0889	3.3755	2.1575
C4	2.6853	1.3663	2.3565		1.4309	2.2069	3.4051	1.0917	2.2215
C5	2.6853	2.3565	1.3663	1.4309		3.4051	2.2069	2.2215	1.0917
H6	2.5964	1.0889	3.6458	2.2069	3.4051		4.6992	2.6164	4.3748
H7	2.5964	3.6458	1.0889	3.4051	2.2069	4.6992		4.3748	2.6164
H8	3.7412	2.1575	3.3755	1.0917	2.2215	2.6164	4.3748		2.6160
H9	3.7412	3.3755	2.1575	2.2215	1.0917	4.3748	2.6164	2.6160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.516	Se1	C2	H6	120.828
Se1	C3	C5	111.516	Se1	C3	H7	120.828
C2	Se1	C3	87.412	C2	C4	C5	114.778
C2	C4	H8	122.348	C3	C5	C4	114.778
C3	C5	H9	122.348	C4	C2	H6	127.656
C4	C5	H9	122.874	C5	C3	H7	127.656
C5	C4	H8	122.874

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/cc-pVDZ

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	0.229
2	C	-0.198
3	C	-0.198
4	C	0.025
5	C	0.025
6	H	0.045
7	H	0.045
8	H	0.013
9	H	0.013

<r²>	143.304
(<r²>)^1/2	11.971

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)