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	hartrees
Energy at 0K	-511.602846
Energy at 298.15K	-511.602702
HF Energy	-511.602846
Nuclear repulsion energy	79.142146

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	2120	2042	741.44	15.41	0.38	0.56
2	Σ	872	840	9.21	16.46	0.23	0.37
3	Π	520	501	3.35	1.48	0.75	0.86
3	Π	520	501	3.35	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.529
O2	0.000	0.000	-1.686
S3	0.000	0.000	1.041

	C1	O2	S3
C1		1.1564	1.5708
O2	1.1564		2.7272
S3	1.5708	2.7272

Number	Element	Mulliken
1	C	0.262
2	O	-0.205
3	S	-0.058

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

using model chemistry: B3LYPultrafine/TZVP

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>	56.696
(<r²>)^1/2	7.530