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	hartrees
Energy at 0K	-2554.147471
Energy at 298.15K	-2554.149969
HF Energy	-2554.147471
Nuclear repulsion energy	312.986417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3123	2.17
2	A₁	3248	3081	8.22
3	A₁	1510	1433	21.04
4	A₁	1412	1339	1.22
5	A₁	1120	1063	3.59
6	A₁	1055	1001	1.99
7	A₁	789	748	23.06
8	A₁	470	446	0.14
9	A₂	971	921	0.00
10	A₂	709	672	0.00
11	A₂	572	543	0.00
12	B₁	928	880	0.05
13	B₁	734	697	118.32
14	B₁	410	389	1.74
15	B₂	3290	3121	1.63
16	B₂	3234	3068	5.30
17	B₂	1614	1531	0.05
18	B₂	1294	1228	19.60
19	B₂	1122	1065	0.89
20	B₂	848	805	1.34
21	B₂	650	616	0.56

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.282	-0.431
C3	-1.282	-0.431
C4	0.716	-1.668
C5	-0.716	-1.668
H6	2.338	-0.201
H7	-2.338	-0.201
H8	1.302	-2.580
H9	-1.302	-2.580

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8515	1.8515	2.6696	2.6696	2.5863	2.5863	3.7198	3.7198
C2	1.8515		2.5643	1.3598	2.3493	1.0813	3.6280	2.1490	3.3608
C3	1.8515	2.5643		2.3493	1.3598	3.6280	1.0813	3.3608	2.1490
C4	2.6696	1.3598	2.3493		1.4313	2.1876	3.3882	1.0848	2.2144
C5	2.6696	2.3493	1.3598	1.4313		3.3882	2.1876	2.2144	1.0848
H6	2.5863	1.0813	3.6280	2.1876	3.3882		4.6770	2.5956	4.3492
H7	2.5863	3.6280	1.0813	3.3882	2.1876	4.6770		4.3492	2.5956
H8	3.7198	2.1490	3.3608	1.0848	2.2144	2.5956	4.3492		2.6039
H9	3.7198	3.3608	2.1490	2.2144	1.0848	4.3492	2.5956	2.6039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.551	Se1	C2	H6	121.503
Se1	C3	C5	111.551	Se1	C3	H7	121.503
C2	Se1	C3	87.658	C2	C4	C5	114.621
C2	C4	H8	122.662	C3	C5	C4	114.621
C3	C5	H9	122.662	C4	C2	H6	126.946
C4	C5	H9	122.718	C5	C3	H7	126.946
C5	C4	H8	122.718

All results from a given calculation for (selenophene)

using model chemistry: wB97X-D/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	0.102
2	C	-0.279
3	C	-0.279
4	C	-0.146
5	C	-0.146
6	H	0.199
7	H	0.199
8	H	0.175
9	H	0.175

<r²>	141.774
(<r²>)^1/2	11.907