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	hartrees
Energy at 0K	-511.365142
Energy at 298.15K	-511.365029
HF Energy	-511.365142
Nuclear repulsion energy	79.513431

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	2148	2066	774.41	21.01	0.74	0.85
2	Σ	894	860	9.85	23.90	0.08	0.15
3	Π	536	515	2.13	0.28	0.75	0.86
3	Π	536	515	2.13	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.526
O2	0.000	0.000	-1.678
S3	0.000	0.000	1.036

	C1	O2	S3
C1		1.1528	1.5618
O2	1.1528		2.7146
S3	1.5618	2.7146

Number	Element	Mulliken
1	C	-0.004
2	O	-0.132
3	S	0.136

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

using model chemistry: HSEh1PBE/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>	56.129
(<r²>)^1/2	7.492