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	hartrees
Energy at 0K	-511.619522
Energy at 298.15K	-511.619395
HF Energy	-511.619522
Nuclear repulsion energy	79.427538

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	2115	2036	736.66	16.11	0.46	0.63
2	Σ	881	848	9.06	16.91	0.18	0.30
3	Π	531	512	2.72	0.76	0.75	0.86
3	Π	531	512	2.72	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.525
O2	0.000	0.000	-1.681
S3	0.000	0.000	1.037

	C1	O2	S3
C1		1.1556	1.5620
O2	1.1556		2.7176
S3	1.5620	2.7176

Number	Element	Mulliken
1	C	0.260
2	O	-0.120
3	S	-0.140

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

using model chemistry: B3LYP/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>	56.244
(<r²>)^1/2	7.500