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	hartrees
Energy at 0K	-2553.673858
Energy at 298.15K	-2553.676350
HF Energy	-2553.673858
Nuclear repulsion energy	313.200528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3142	1.72
2	A₁	3242	3093	5.69
3	A₁	1506	1437	16.98
4	A₁	1397	1333	1.31
5	A₁	1109	1059	3.17
6	A₁	1055	1007	2.90
7	A₁	788	752	20.35
8	A₁	467	446	0.06
9	A₂	952	909	0.00
10	A₂	705	673	0.00
11	A₂	569	543	0.00
12	B₁	909	867	0.21
13	B₁	733	700	113.71
14	B₁	412	393	2.20
15	B₂	3290	3140	0.22
16	B₂	3227	3080	4.36
17	B₂	1598	1525	0.08
18	B₂	1278	1219	19.49
19	B₂	1110	1059	1.00
20	B₂	838	800	1.12
21	B₂	648	618	0.62

Atom	y (Å)	z (Å)
Se1	0.000	0.903
C2	1.283	-0.430
C3	-1.283	-0.430
C4	0.713	-1.667
C5	-0.713	-1.667
H6	2.337	-0.192
H7	-2.337	-0.192
H8	1.302	-2.579
H9	-1.302	-2.579

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8496	1.8496	2.6674	2.6674	2.5805	2.5805	3.7172	3.7172
C2	1.8496		2.5652	1.3622	2.3485	1.0807	3.6272	2.1494	3.3611
C3	1.8496	2.5652		2.3485	1.3622	3.6272	1.0807	3.3611	2.1494
C4	2.6674	1.3622	2.3485		1.4269	2.1937	3.3884	1.0850	2.2117
C5	2.6674	2.3485	1.3622	1.4269		3.3884	2.1937	2.2117	1.0850
H6	2.5805	1.0807	3.6272	2.1937	3.3884		4.6735	2.6021	4.3516
H7	2.5805	3.6272	1.0807	3.3884	2.1937	4.6735		4.3516	2.6021
H8	3.7172	2.1494	3.3611	1.0850	2.2117	2.6021	4.3516		2.6031
H9	3.7172	3.3611	2.1494	2.2117	1.0850	4.3516	2.6021	2.6031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.400	Se1	C2	H6	121.182
Se1	C3	C5	111.400	Se1	C3	H7	121.182
C2	Se1	C3	87.807	C2	C4	C5	114.697
C2	C4	H8	122.477	C3	C5	C4	114.697
C3	C5	H9	122.477	C4	C2	H6	127.418
C4	C5	H9	122.825	C5	C3	H7	127.418
C5	C4	H8	122.825

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HSEh1PBE/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	0.107
2	C	-0.236
3	C	-0.236
4	C	-0.102
5	C	-0.102
6	H	0.154
7	H	0.154
8	H	0.130
9	H	0.130

<r²>	141.642
(<r²>)^1/2	11.901

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)