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	hartrees
Energy at 0K	-511.515434
Energy at 298.15K	-511.515319
HF Energy	-511.515434
Nuclear repulsion energy	79.567378

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	2140	2049	754.82	19.01	0.70	0.82
2	Σ	894	855	9.22	21.98	0.09	0.17
3	Π	536	513	1.92	0.32	0.75	0.86
3	Π	536	513	1.92	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.524
O2	0.000	0.000	-1.678
S3	0.000	0.000	1.035

	C1	O2	S3
C1		1.1540	1.5589
O2	1.1540		2.7129
S3	1.5589	2.7129

Number	Element	Mulliken
1	C	0.532
2	O	-0.511
3	S	-0.020

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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>	56.026
(<r²>)^1/2	7.485