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	hartrees
Energy at 0K	-511.469482
Energy at 298.15K	-511.469344
HF Energy	-511.469482
Nuclear repulsion energy	78.884573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2144	2069	664.29
2	Σ	887	856	6.28
3	Π	521	503	4.82
3	Π	521	503	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.530
O2	0.000	0.000	-1.692
S3	0.000	0.000	1.045

	C1	O2	S3
C1		1.1616	1.5746
O2	1.1616		2.7362
S3	1.5746	2.7362

Number	Element	Mulliken
1	C	0.133
2	O	-0.084
3	S	-0.049

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

using model chemistry: B3PW91/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>	56.597
(<r²>)^1/2	7.523