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	hartrees
Energy at 0K	-511.315180
Energy at 298.15K	-511.315051
HF Energy	-511.315180
Nuclear repulsion energy	79.012354

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	2162	2080	688.85	12.65	0.28	0.44
2	Σ	895	861	6.86	13.95	0.25	0.40
3	Π	526	506	5.12	1.50	0.75	0.86
3	Π	526	506	5.12	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.530
O2	0.000	0.000	-1.689
S3	0.000	0.000	1.043

	C1	O2	S3
C1		1.1591	1.5727
O2	1.1591		2.7317
S3	1.5727	2.7317

Number	Element	Mulliken
1	C	0.134
2	O	-0.082
3	S	-0.052

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

using model chemistry: HSEh1PBE/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>	56.488
(<r²>)^1/2	7.516