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	hartrees
Energy at 0K	-511.595756
Energy at 298.15K	-511.595576
HF Energy	-511.595756
Nuclear repulsion energy	78.535798

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	2021	2014	624.91	20.64	0.74	0.85
2	Σ	843	840	5.53	25.60	0.09	0.16
3	Π	500	498	1.02	0.24	0.75	0.86
3	Π	500	498	1.02	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.529
O2	0.000	0.000	-1.700
S3	0.000	0.000	1.049

	C1	O2	S3
C1		1.1707	1.5778
O2	1.1707		2.7486
S3	1.5778	2.7486

Number	Element	Mulliken
1	C	-0.039
2	O	-0.162
3	S	0.201

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

using model chemistry: BLYP/aug-cc-pVTZ

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>	57.315
(<r²>)^1/2	7.571