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	hartrees
Energy at 0K	-511.317726
Energy at 298.15K	-511.317565
HF Energy	-511.317726
Nuclear repulsion energy	78.877394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2068	2068	570.87
2	Σ	868	868	4.78
3	Π	508	508	1.81
3	Π	508	508	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.524
O2	0.000	0.000	-1.694
S3	0.000	0.000	1.043

	C1	O2	S3
C1		1.1693	1.5676
O2	1.1693		2.7369
S3	1.5676	2.7369

Number	Element	Mulliken
1	C	0.121
2	O	-0.082
3	S	-0.038

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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>	56.664
(<r²>)^1/2	7.528