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	hartrees
Energy at 0K	-511.570020
Energy at 298.15K	-511.569894
HF Energy	-511.570020
Nuclear repulsion energy	79.448451

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	2163	2064	772.77	15.53	0.40	0.57
2	Σ	893	852	10.09	16.49	0.23	0.37
3	Π	528	503	3.81	1.43	0.75	0.86
3	Π	528	503	3.81	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.527
O2	0.000	0.000	-1.679
S3	0.000	0.000	1.037

	C1	O2	S3
C1		1.1523	1.5644
O2	1.1523		2.7167
S3	1.5644	2.7167

Number	Element	Mulliken
1	C	0.283
2	O	-0.196
3	S	-0.087

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

using model chemistry: mPW1PW91/TZVP

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>	56.246
(<r²>)^1/2	7.500