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	hartrees
Energy at 0K	-511.556056
Energy at 298.15K	-511.555948
HF Energy	-511.556056
Nuclear repulsion energy	79.690732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	2164	2067	817.37	18.44	0.46	0.63
2	Σ	896	855	13.06	16.61	0.18	0.30
3	Π	542	518	3.52	0.77	0.75	0.86
3	Π	542	518	3.52	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.525
O2	0.000	0.000	-1.675
S3	0.000	0.000	1.034

	C1	O2	S3
C1		1.1498	1.5587
O2	1.1498		2.7085
S3	1.5587	2.7085

Number	Element	Mulliken
1	C	0.268
2	O	-0.131
3	S	-0.137

All results from a given calculation for OCS (Carbonyl sulfide)

using model chemistry: wB97X-D/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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<r²>	55.862
(<r²>)^1/2	7.474