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	hartrees
Energy at 0K	-2553.606349
Energy at 298.15K	-2553.608671
HF Energy	-2553.606349
Nuclear repulsion energy	310.596543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3162	1.33
2	A₁	3153	3110	6.65
3	A₁	1452	1433	11.84
4	A₁	1344	1326	2.12
5	A₁	1074	1059	2.06
6	A₁	1023	1009	3.42
7	A₁	756	746	16.89
8	A₁	450	444	0.04
9	A₂	899	886	0.00
10	A₂	662	653	0.00
11	A₂	547	539	0.00
12	B₁	851	839	0.02
13	B₁	700	691	103.86
14	B₁	397	391	2.51
15	B₂	3204	3160	0.47
16	B₂	3139	3096	4.35
17	B₂	1529	1508	0.23
18	B₂	1228	1211	19.75
19	B₂	1072	1057	0.83
20	B₂	808	797	0.79
21	B₂	616	608	0.63

Atom	y (Å)	z (Å)
Se1	0.000	0.911
C2	1.293	-0.435
C3	-1.293	-0.435
C4	0.716	-1.682
C5	-0.716	-1.682
H6	2.354	-0.191
H7	-2.354	-0.191
H8	1.309	-2.600
H9	-1.309	-2.600

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8664	1.8664	2.6906	2.6906	2.5989	2.5989	3.7478	3.7478
C2	1.8664		2.5860	1.3744	2.3651	1.0884	3.6548	2.1658	3.3855
C3	1.8664	2.5860		2.3651	1.3744	3.6548	1.0884	3.3855	2.1658
C4	2.6906	1.3744	2.3651		1.4326	2.2149	3.4132	1.0930	2.2239
C5	2.6906	2.3651	1.3744	1.4326		3.4132	2.2149	2.2239	1.0930
H6	2.5989	1.0884	3.6548	2.2149	3.4132		4.7074	2.6264	4.3845
H7	2.5989	3.6548	1.0884	3.4132	2.2149	4.7074		4.3845	2.6264
H8	3.7478	2.1658	3.3855	1.0930	2.2239	2.6264	4.3845		2.6184
H9	3.7478	3.3855	2.1658	2.2239	1.0930	4.3845	2.6264	2.6184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.342	Se1	C2	H6	120.894
Se1	C3	C5	111.342	Se1	C3	H7	120.894
C2	Se1	C3	87.699	C2	C4	C5	114.808
C2	C4	H8	122.340	C3	C5	C4	114.808
C3	C5	H9	122.340	C4	C2	H6	127.764
C4	C5	H9	122.852	C5	C3	H7	127.764
C5	C4	H8	122.852

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/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	0.105
2	C	-0.213
3	C	-0.213
4	C	-0.076
5	C	-0.076
6	H	0.131
7	H	0.131
8	H	0.106
9	H	0.106

<r²>	143.632
(<r²>)^1/2	11.985

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)