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	hartrees
Energy at 0K	-511.505194
Energy at 298.15K	-511.505062
HF Energy	-511.505194
Nuclear repulsion energy	79.000499

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	2170	2067	734.04	14.36	0.28	0.44
2	Σ	886	844	9.99	13.39	0.25	0.40
3	Π	526	501	6.34	1.55	0.75	0.86
3	Π	526	501	6.34	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.532
O2	0.000	0.000	-1.688
S3	0.000	0.000	1.044

	C1	O2	S3
C1		1.1565	1.5755
O2	1.1565		2.7320
S3	1.5755	2.7320

Number	Element	Mulliken
1	C	0.150
2	O	-0.086
3	S	-0.064

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

using model chemistry: wB97X-D/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>	56.535
(<r²>)^1/2	7.519