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	hartrees
Energy at 0K	-3396.488954
Energy at 298.15K	-3396.487703
HF Energy	-3396.488954
Nuclear repulsion energy	452.265730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	971	965	72.45
2	A'	366	364	42.64
3	A'	249	247	5.25
4	A'	131	130	0.32
5	A"	338	336	108.55
6	A"	222	221	0.08

Atom	x (Å)	y (Å)	z (Å)
Se1	0.154	0.584	0.000
O2	-1.305	1.279	0.000
Cl3	0.154	-0.885	1.702
Cl4	0.154	-0.885	-1.702

	Se1	O2	Cl3	Cl4
Se1		1.6158	2.2486	2.2486
O2	1.6158		3.1159	3.1159
Cl3	2.2486	3.1159		3.4031
Cl4	2.2486	3.1159	3.4031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	Cl3	106.319		O2	Se1	Cl4	106.319
Cl3	Se1	Cl4	98.354

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.734
2	O	-0.371
3	Cl	-0.182
4	Cl	-0.182

	x	y	z	Total
	1.902	0.733	0.000	2.038
CHELPG
AIM
ESP

	x	y	z
x	5.999	-1.168	0.000
y	-1.168	8.494	0.000
z	0.000	0.000	10.886

<r²>	195.608
(<r²>)^1/2	13.986

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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