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	hartrees
Energy at 0K	-508.940554
Energy at 298.15K	-508.940407
HF Energy	-508.940554
Nuclear repulsion energy	77.405144

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	2070	1997	450.18	9.95	0.26	0.42
2	Σ	807	778	5.95	12.10	0.32	0.48
3	Π	534	515	5.48	1.73	0.75	0.86
3	Π	534	515	5.48	1.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.547
O2	0.000	0.000	-1.722
S3	0.000	0.000	1.066

	C1	O2	S3
C1		1.1750	1.6131
O2	1.1750		2.7881
S3	1.6131	2.7881

Number	Element	Mulliken
1	C	0.085
2	O	-0.373
3	S	0.288

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

using model chemistry: B3LYPultrafine/3-21G

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>	58.797
(<r²>)^1/2	7.668