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	hartrees
Energy at 0K	-2555.802837
Energy at 298.15K	-2555.805141
HF Energy	-2555.802837
Nuclear repulsion energy	309.876029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3155	1.36
2	A₁	3133	3105	6.54
3	A₁	1436	1423	14.08
4	A₁	1331	1319	2.18
5	A₁	1066	1056	2.01
6	A₁	1016	1007	3.81
7	A₁	755	748	18.56
8	A₁	451	447	0.02
9	A₂	876	868	0.00
10	A₂	649	643	0.00
11	A₂	535	530	0.00
12	B₁	833	826	0.17
13	B₁	680	674	130.75
14	B₁	392	389	2.90
15	B₂	3181	3152	0.48
16	B₂	3119	3091	3.91
17	B₂	1516	1502	0.39
18	B₂	1219	1208	21.43
19	B₂	1067	1057	1.60
20	B₂	811	804	0.88
21	B₂	616	611	1.05

Atom	y (Å)	z (Å)
Se1	0.000	0.916
C2	1.295	-0.443
C3	-1.295	-0.443
C4	0.716	-1.685
C5	-0.716	-1.685
H6	2.353	-0.193
H7	-2.353	-0.193
H8	1.307	-2.603
H9	-1.307	-2.603

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8764	1.8764	2.6974	2.6974	2.6008	2.6008	3.7532	3.7532
C2	1.8764		2.5891	1.3706	2.3633	1.0872	3.6558	2.1601	3.3814
C3	1.8764	2.5891		2.3633	1.3706	3.6558	1.0872	3.3814	2.1601
C4	2.6974	1.3706	2.3633		1.4317	2.2149	3.4120	1.0916	2.2212
C5	2.6974	2.3633	1.3706	1.4317		3.4120	2.2149	2.2212	1.0916
H6	2.6008	1.0872	3.6558	2.2149	3.4120		4.7054	2.6268	4.3818
H7	2.6008	3.6558	1.0872	3.4120	2.2149	4.7054		4.3818	2.6268
H8	3.7532	2.1601	3.3814	1.0916	2.2212	2.6268	4.3818		2.6139
H9	3.7532	3.3814	2.1601	2.2212	1.0916	4.3818	2.6268	2.6139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.400	Se1	C2	H6	120.349
Se1	C3	C5	111.400	Se1	C3	H7	120.349
C2	Se1	C3	87.247	C2	C4	C5	114.976
C2	C4	H8	122.234	C3	C5	C4	114.976
C3	C5	H9	122.234	C4	C2	H6	128.251
C4	C5	H9	122.790	C5	C3	H7	128.251
C5	C4	H8	122.790

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/6-311G**

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	0.194
2	C	-0.234
3	C	-0.234
4	C	-0.102
5	C	-0.102
6	H	0.135
7	H	0.135
8	H	0.104
9	H	0.104

<r²>	144.526
(<r²>)^1/2	12.022

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)