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	hartrees
Energy at 0K	-511.566609
Energy at 298.15K	-511.566461
HF Energy	-511.566609
Nuclear repulsion energy	78.700175

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	2120	2056	650.02	12.34	0.28	0.44
2	Σ	872	846	6.63	13.88	0.25	0.40
3	Π	518	502	4.70	1.48	0.75	0.86
3	Π	518	502	4.70	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.532
O2	0.000	0.000	-1.695
S3	0.000	0.000	1.047

	C1	O2	S3
C1		1.1630	1.5795
O2	1.1630		2.7425
S3	1.5795	2.7425

Number	Element	Mulliken
1	C	0.114
2	O	-0.071
3	S	-0.043

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

using model chemistry: B3LYP/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>	56.832
(<r²>)^1/2	7.539