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	hartrees
Energy at 0K	-511.297222
Energy at 298.15K	-511.297090
HF Energy	-511.297222
Nuclear repulsion energy	79.000016

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	2144	2061	764.11	18.29	0.71	0.83
2	Σ	892	858	8.44	23.38	0.09	0.17
3	Π	522	502	2.28	0.40	0.75	0.86
3	Π	522	502	2.28	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	-1.689
S3	0.000	0.000	1.043

	C1	O2	S3
C1		1.1596	1.5726
O2	1.1596		2.7322
S3	1.5726	2.7322

Number	Element	Mulliken
1	C	-0.082
2	O	-0.208
3	S	0.289

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

using model chemistry: PBE1PBE/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>	56.731
(<r²>)^1/2	7.532