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	hartrees
Energy at 0K	-511.620950
Energy at 298.15K	-511.620814
HF Energy	-511.620950
Nuclear repulsion energy	79.173073

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	2100	2027	697.47	20.52	0.73	0.85
2	Σ	877	846	7.70	23.99	0.08	0.15
3	Π	523	504	1.62	0.25	0.75	0.86
3	Π	523	504	1.62	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.526
O2	0.000	0.000	-1.686
S3	0.000	0.000	1.040

	C1	O2	S3
C1		1.1600	1.5664
O2	1.1600		2.7264
S3	1.5664	2.7264

Number	Element	Mulliken
1	C	0.018
2	O	-0.134
3	S	0.115

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

using model chemistry: TPSSh/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>	56.448
(<r²>)^1/2	7.513