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	hartrees
Energy at 0K	-2554.157068
Energy at 298.15K	-2554.159608
HF Energy	-2554.157068
Nuclear repulsion energy	313.012221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3126	1.95
2	A₁	3258	3085	3.54
3	A₁	1520	1439	21.70
4	A₁	1408	1333	0.81
5	A₁	1112	1053	3.31
6	A₁	1053	998	1.44
7	A₁	800	758	22.74
8	A₁	471	446	0.15
9	A₂	979	928	0.00
10	A₂	741	702	0.00
11	A₂	575	545	0.00
12	B₁	942	893	0.60
13	B₁	757	716	114.06
14	B₁	415	393	1.63
15	B₂	3299	3124	0.02
16	B₂	3245	3073	3.83
17	B₂	1625	1539	0.01
18	B₂	1288	1220	19.35
19	B₂	1116	1056	0.43
20	B₂	844	799	1.15
21	B₂	664	628	0.38

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.281	-0.432
C3	-1.281	-0.432
C4	0.716	-1.668
C5	-0.716	-1.668
H6	2.336	-0.195
H7	-2.336	-0.195
H8	1.304	-2.579
H9	-1.304	-2.579

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8511	1.8511	2.6703	2.6703	2.5819	2.5819	3.7197	3.7197
C2	1.8511		2.5628	1.3598	2.3492	1.0807	3.6251	2.1477	3.3613
C3	1.8511	2.5628		2.3492	1.3598	3.6251	1.0807	3.3613	2.1477
C4	2.6703	1.3598	2.3492		1.4319	2.1895	3.3887	1.0844	2.2162
C5	2.6703	2.3492	1.3598	1.4319		3.3887	2.1895	2.2162	1.0844
H6	2.5819	1.0807	3.6251	2.1895	3.3887		4.6720	2.5974	4.3513
H7	2.5819	3.6251	1.0807	3.3887	2.1895	4.6720		4.3513	2.5974
H8	3.7197	2.1477	3.3613	1.0844	2.2162	2.5974	4.3513		2.6087
H9	3.7197	3.3613	2.1477	2.2162	1.0844	4.3513	2.5974	2.6087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.619	Se1	C2	H6	121.186
Se1	C3	C5	111.619	Se1	C3	H7	121.186
C2	Se1	C3	87.616	C2	C4	C5	114.573
C2	C4	H8	122.566	C3	C5	C4	114.573
C3	C5	H9	122.566	C4	C2	H6	127.195
C4	C5	H9	122.861	C5	C3	H7	127.195
C5	C4	H8	122.861

All results from a given calculation for (selenophene)

using model chemistry: M06-2X/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	0.109
2	C	-0.284
3	C	-0.284
4	C	-0.141
5	C	-0.141
6	H	0.198
7	H	0.198
8	H	0.173
9	H	0.173

<r²>	141.984
(<r²>)^1/2	11.916