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	hartrees
Energy at 0K	-511.257063
Energy at 298.15K	-511.256910
HF Energy	-511.257063
Nuclear repulsion energy	79.112458

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	2174	2066	690.46	12.50	0.42	0.59
2	Σ	895	851	10.61	14.48	0.23	0.37
3	Π	516	491	6.95	1.03	0.75	0.86
3	Π	516	491	6.95	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.526
O2	0.000	0.000	-1.687
S3	0.000	0.000	1.041

	C1	O2	S3
C1		1.1611	1.5674
O2	1.1611		2.7285
S3	1.5674	2.7285

Number	Element	Mulliken
1	C	0.312
2	O	-0.302
3	S	-0.009

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

using model chemistry: PBE1PBE/6-31G*

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>	56.464
(<r²>)^1/2	7.514