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	hartrees
Energy at 0K	-511.556175
Energy at 298.15K	-511.556048
HF Energy	-511.556175
Nuclear repulsion energy	79.122045

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	2126	2052	617.68	11.93	0.47	0.64
2	Σ	879	848	7.86	15.52	0.18	0.30
3	Π	533	514	3.44	0.68	0.75	0.86
3	Π	533	514	3.44	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.526
O2	0.000	0.000	-1.687
S3	0.000	0.000	1.041

	C1	O2	S3
C1		1.1617	1.5665
O2	1.1617		2.7282
S3	1.5665	2.7282

Number	Element	Mulliken
1	C	0.376
2	O	-0.196
3	S	-0.180

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

using model chemistry: TPSSh/6-31G(2df,p)

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>	56.274
(<r²>)^1/2	7.502