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	hartrees
Energy at 0K	-511.546705
Energy at 298.15K	-511.546576
HF Energy	-511.546705
Nuclear repulsion energy	79.034441

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	2142	2142	767.55	20.72	0.75	0.86
2	Σ	891	891	8.54	24.82	0.07	0.14
3	Π	523	523	2.10	0.27	0.75	0.86
3	Π	523	523	2.10	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.529
O2	0.000	0.000	-1.688
S3	0.000	0.000	1.043

	C1	O2	S3
C1		1.1588	1.5721
O2	1.1588		2.7310
S3	1.5721	2.7310

Number	Element	Mulliken
1	C	0.605
2	O	-0.184
3	S	-0.421

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

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>	56.666
(<r²>)^1/2	7.528