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	hartrees
Energy at 0K	-511.576391
Energy at 298.15K	-511.576233
HF Energy	-511.576391
Nuclear repulsion energy	78.696669

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	2097	2035	746.84	18.59	0.71	0.83
2	Σ	869	843	8.23	23.67	0.10	0.18
3	Π	510	494	2.12	0.46	0.75	0.86
3	Π	510	494	2.12	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.532
O2	0.000	0.000	-1.695
S3	0.000	0.000	1.047

	C1	O2	S3
C1		1.1634	1.5792
O2	1.1634		2.7427
S3	1.5792	2.7427

Number	Element	Mulliken
1	C	-0.118
2	O	-0.146
3	S	0.263

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

using model chemistry: B3LYP/aug-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>	57.166
(<r²>)^1/2	7.561