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	hartrees
Energy at 0K	-2551.450450
Energy at 298.15K	-2551.453019
HF Energy	-2551.074542
Nuclear repulsion energy	307.042580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3132	2.78
2	A₁	3286	3073	8.82
3	A₁	1557	1456	24.21
4	A₁	1447	1354	0.54
5	A₁	1179	1102	3.38
6	A₁	1057	988	0.76
7	A₁	764	714	23.99
8	A₁	472	442	1.00
9	A₂	990	926	0.00
10	A₂	782	731	0.00
11	A₂	576	539	0.00
12	B₁	995	930	4.83
13	B₁	775	725	155.11
14	B₁	400	374	0.50
15	B₂	3344	3127	3.09
16	B₂	3269	3057	6.49
17	B₂	1655	1547	0.04
18	B₂	1366	1277	22.79
19	B₂	1174	1098	0.57
20	B₂	883	826	0.81
21	B₂	606	566	0.05

Atom	y (Å)	z (Å)
Se1	0.000	0.930
C2	1.302	-0.463
C3	-1.302	-0.463
C4	0.726	-1.696
C5	-0.726	-1.696
H6	2.358	-0.244
H7	-2.358	-0.244
H8	1.308	-2.610
H9	-1.308	-2.610

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.9071	1.9071	2.7245	2.7245	2.6347	2.6347	3.7740	3.7740
C2	1.9071		2.6040	1.3601	2.3735	1.0789	3.6670	2.1466	3.3794
C3	1.9071	2.6040		2.3735	1.3601	3.6670	1.0789	3.3794	2.1466
C4	2.7245	1.3601	2.3735		1.4530	2.1840	3.4093	1.0835	2.2305
C5	2.7245	2.3735	1.3601	1.4530		3.4093	2.1840	2.2305	1.0835
H6	2.6347	1.0789	3.6670	2.1840	3.4093		4.7169	2.5883	4.3634
H7	2.6347	3.6670	1.0789	3.4093	2.1840	4.7169		4.3634	2.5883
H8	3.7740	2.1466	3.3794	1.0835	2.2305	2.5883	4.3634		2.6161
H9	3.7740	3.3794	2.1466	2.2305	1.0835	4.3634	2.5883	2.6161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.910	Se1	C2	H6	121.345
Se1	C3	C5	111.910	Se1	C3	H7	121.345
C2	Se1	C3	86.114	C2	C4	C5	115.033
C2	C4	H8	122.504	C3	C5	C4	115.033
C3	C5	H9	122.504	C4	C2	H6	126.745
C4	C5	H9	122.462	C5	C3	H7	126.745
C5	C4	H8	122.462

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: CID/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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)