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	hartrees
Energy at 0K	-511.510423
Energy at 298.15K	-511.510266
HF Energy	-511.510423
Nuclear repulsion energy	79.175395

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	2154	2050	782.78	17.87	0.59	0.74
2	Σ	895	852	10.72	19.06	0.15	0.26
3	Π	510	485	3.95	1.38	0.75	0.86
3	Π	510	485	3.95	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.525
O2	0.000	0.000	-1.686
S3	0.000	0.000	1.040

	C1	O2	S3
C1		1.1616	1.5648
O2	1.1616		2.7264
S3	1.5648	2.7264

Number	Element	Mulliken
1	C	0.208
2	O	-0.254
3	S	0.046

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

using model chemistry: mPW1PW91/6-31+G**

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>	56.590
(<r²>)^1/2	7.523