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	hartrees
Energy at 0K	-511.632268
Energy at 298.15K	-511.632136
HF Energy	-511.632268
Nuclear repulsion energy	79.402545

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	2110	2045	767.12	22.22	0.74	0.85
2	Σ	877	850	9.85	24.40	0.07	0.14
3	Π	527	511	1.93	0.28	0.75	0.86
3	Π	527	511	1.93	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	-1.681
S3	0.000	0.000	1.038

	C1	O2	S3
C1		1.1545	1.5638
O2	1.1545		2.7184
S3	1.5638	2.7184

Number	Element	Mulliken
1	C	-0.063
2	O	-0.409
3	S	0.472

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

using model chemistry: B3LYP/aug-cc-pVQZ

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>	56.333
(<r²>)^1/2	7.506