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	hartrees
Energy at 0K	-2553.855005
Energy at 298.15K	-2553.857534
HF Energy	-2553.855005
Nuclear repulsion energy	308.533951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3315	3175	1.87
2	A₁	3254	3116	7.36
3	A₁	1512	1448	20.58
4	A₁	1404	1345	1.11
5	A₁	1142	1094	3.18
6	A₁	1053	1008	2.82
7	A₁	759	727	22.04
8	A₁	469	449	0.67
9	A₂	998	956	0.00
10	A₂	757	725	0.00
11	A₂	582	558	0.00
12	B₁	965	924	4.25
13	B₁	765	733	164.60
14	B₁	402	385	1.29
15	B₂	3311	3171	0.64
16	B₂	3237	3100	5.80
17	B₂	1598	1531	0.04
18	B₂	1310	1255	22.24
19	B₂	1135	1087	1.77
20	B₂	857	821	0.96
21	B₂	602	576	0.23

Atom	y (Å)	z (Å)
Se1	0.000	0.924
C2	1.298	-0.455
C3	-1.298	-0.455
C4	0.718	-1.690
C5	-0.718	-1.690
H6	2.353	-0.227
H7	-2.353	-0.227
H8	1.301	-2.603
H9	-1.301	-2.603

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8936	1.8936	2.7105	2.7105	2.6196	2.6196	3.7595	3.7595
C2	1.8936		2.5960	1.3642	2.3643	1.0795	3.6583	2.1483	3.3723
C3	1.8936	2.5960		2.3643	1.3642	3.6583	1.0795	3.3723	2.1483
C4	2.7105	1.3642	2.3643		1.4364	2.1937	3.4018	1.0838	2.2166
C5	2.7105	2.3643	1.3642	1.4364		3.4018	2.1937	2.2166	1.0838
H6	2.6196	1.0795	3.6583	2.1937	3.4018		4.7064	2.5984	4.3591
H7	2.6196	3.6583	1.0795	3.4018	2.1937	4.7064		4.3591	2.5984
H8	3.7595	2.1483	3.3723	1.0838	2.2166	2.5984	4.3591		2.6028
H9	3.7595	3.3723	2.1483	2.2166	1.0838	4.3591	2.5984	2.6028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.575	Se1	C2	H6	121.095
Se1	C3	C5	111.575	Se1	C3	H7	121.095
C2	Se1	C3	86.544	C2	C4	C5	115.153
C2	C4	H8	122.292	C3	C5	C4	115.153
C3	C5	H9	122.292	C4	C2	H6	127.330
C4	C5	H9	122.555	C5	C3	H7	127.330
C5	C4	H8	122.555

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3PW91/6-31G

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	0.510
2	C	-0.572
3	C	-0.572
4	C	-0.053
5	C	-0.053
6	H	0.197
7	H	0.197
8	H	0.173
9	H	0.173

<r²>	145.314
(<r²>)^1/2	12.055

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)