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	hartrees
Energy at 0K	-3396.436698
Energy at 298.15K	-3396.435441
HF Energy	-3396.436698
Nuclear repulsion energy	452.766481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	968	956	76.74
2	A'	366	362	43.10
3	A'	249	246	5.08
4	A'	132	130	0.26
5	A"	338	334	108.17
6	A"	223	220	0.11

Atom	x (Å)	y (Å)	z (Å)
Se1	0.068	0.246	0.000
O2	-0.582	1.804	0.000
Cl3	0.068	-0.671	1.904
Cl4	0.068	-0.671	-1.904

	Se1	O2	Cl3	Cl4
Se1		1.6880	2.1130	2.1130
O2	1.6880		3.1891	3.1891
Cl3	2.1130	3.1891		3.8073
Cl4	2.1130	3.1891	3.8073

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	Cl3	113.605		O2	Se1	Cl4	113.605
Cl3	Se1	Cl4	128.560

All results from a given calculation for SeOCl₂ (selenium oxychloride)

using model chemistry: PBEPBE/Def2TZVPP

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	0.726
2	O	-0.367
3	Cl	-0.180
4	Cl	-0.180

	x	y	z	Total
	1.963	0.597	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	6.120	-1.195	0.000
y	-1.195	8.562	0.000
z	0.000	0.000	10.872

<r²>	195.130
(<r²>)^1/2	13.969

All results from a given calculation for SeOCl2 (selenium oxychloride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for SeOCl₂ (selenium oxychloride)