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	hartrees
Energy at 0K	-2544.168745
Energy at 298.15K	-2544.171443
HF Energy	-2544.168745
Nuclear repulsion energy	308.483038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3169	2.10
2	A₁	3279	3144	0.07
3	A₁	1507	1445	24.70
4	A₁	1419	1361	0.00
5	A₁	1152	1104	4.24
6	A₁	1030	988	1.13
7	A₁	815	781	24.40
8	A₁	497	477	0.02
9	A₂	1059	1015	0.00
10	A₂	804	771	0.00
11	A₂	598	573	0.00
12	B₁	1024	982	4.21
13	B₁	795	762	171.09
14	B₁	417	400	1.39
15	B₂	3299	3162	0.15
16	B₂	3268	3133	2.82
17	B₂	1620	1553	0.03
18	B₂	1339	1284	20.79
19	B₂	1148	1101	2.04
20	B₂	878	842	1.09
21	B₂	671	643	0.27

Atom	y (Å)	z (Å)
Se1	0.000	0.926
C2	1.293	-0.460
C3	-1.293	-0.460
C4	0.722	-1.690
C5	-0.722	-1.690
H6	2.348	-0.241
H7	-2.348	-0.241
H8	1.304	-2.602
H9	-1.304	-2.602

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8959	1.8959	2.7139	2.7139	2.6222	2.6222	3.7610	3.7610
C2	1.8959		2.5867	1.3558	2.3613	1.0772	3.6480	2.1413	3.3663
C3	1.8959	2.5867		2.3613	1.3558	3.6480	1.0772	3.3663	2.1413
C4	2.7139	1.3558	2.3613		1.4449	2.1775	3.3951	1.0814	2.2222
C5	2.7139	2.3613	1.3558	1.4449		3.3951	2.1775	2.2222	1.0814
H6	2.6222	1.0772	3.6480	2.1775	3.3951		4.6961	2.5809	4.3485
H7	2.6222	3.6480	1.0772	3.3951	2.1775	4.6961		4.3485	2.5809
H8	3.7610	2.1413	3.3663	1.0814	2.2222	2.5809	4.3485		2.6083
H9	3.7610	3.3663	2.1413	2.2222	1.0814	4.3485	2.5809	2.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	112.084	Se1	C2	H6	121.283
Se1	C3	C5	112.084	Se1	C3	H7	121.283
C2	Se1	C3	86.027	C2	C4	C5	114.903
C2	C4	H8	122.555	C3	C5	C4	114.903
C3	C5	H9	122.555	C4	C2	H6	126.634
C4	C5	H9	122.543	C5	C3	H7	126.634
C5	C4	H8	122.543

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: M06-2X/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	0.639
2	C	-0.613
3	C	-0.613
4	C	-0.168
5	C	-0.168
6	H	0.244
7	H	0.244
8	H	0.219
9	H	0.219

<r²>	145.757
(<r²>)^1/2	12.073

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)