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	hartrees
Energy at 0K	-505.656333
Energy at 298.15K	-505.655971
HF Energy	-505.656333
Nuclear repulsion energy	77.371210

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	2184	2184	161.43	1.85	0.15	0.27
2	Σ	916	916	1.89	10.03	0.27	0.43
3	Π	445	445	1.57	0.51	0.75	0.86
3	Π	445	445	1.57	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.511
O2	0.000	0.000	-1.734
S3	0.000	0.000	1.059

	C1	O2	S3
C1		1.2232	1.5701
O2	1.2232		2.7933
S3	1.5701	2.7933

Number	Element	Mulliken
1	C	-0.023
2	O	-0.122
3	S	0.145

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

using model chemistry: TPSSh/STO-3G

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>	56.455
(<r²>)^1/2	7.514