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	hartrees
Energy at 0K	-511.317929
Energy at 298.15K	-511.317767
HF Energy	-511.317929
Nuclear repulsion energy	78.905149

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	2066	2066	581.87	14.12	0.46	0.63
2	Σ	869	869	4.60	18.18	0.19	0.31
3	Π	509	509	1.40	0.65	0.75	0.86
3	Π	509	509	1.40	0.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.524
O2	0.000	0.000	-1.693
S3	0.000	0.000	1.043

	C1	O2	S3
C1		1.1687	1.5672
O2	1.1687		2.7360
S3	1.5672	2.7360

Number	Element	Mulliken
1	C	0.218
2	O	-0.101
3	S	-0.117

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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>	56.676
(<r²>)^1/2	7.528