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	hartrees
Energy at 0K	-511.574217
Energy at 298.15K	-511.574084
HF Energy	-511.574217
Nuclear repulsion energy	79.120251

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	2147	2056	775.90	18.30	0.71	0.83
2	Σ	893	855	8.60	23.07	0.09	0.17
3	Π	522	500	2.39	0.40	0.75	0.86
3	Π	522	500	2.39	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.529
O2	0.000	0.000	-1.687
S3	0.000	0.000	1.042

	C1	O2	S3
C1		1.1579	1.5702
O2	1.1579		2.7280
S3	1.5702	2.7280

Number	Element	Mulliken
1	C	-0.102
2	O	-0.187
3	S	0.289

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

using model chemistry: B1B95/aug-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>	56.559
(<r²>)^1/2	7.521