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	hartrees
Energy at 0K	-511.535546
Energy at 298.15K	-511.535376
HF Energy	-511.535546
Nuclear repulsion energy	78.791466

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	2131	2046	649.92	12.29	0.41	0.58
2	Σ	871	837	9.82	14.27	0.23	0.37
3	Π	509	489	6.61	1.02	0.75	0.86
3	Π	509	489	6.61	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.529
O2	0.000	0.000	-1.694
S3	0.000	0.000	1.045

	C1	O2	S3
C1		1.1650	1.5746
O2	1.1650		2.7396
S3	1.5746	2.7396

Number	Element	Mulliken
1	C	0.321
2	O	-0.301
3	S	-0.020

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

using model chemistry: B3LYP/6-31G*

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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	z	Total
	0.435	0.435
CHELPG	0.260	0.260
AIM	-3.817	3.817
ESP	0.317	0.317

<r²>	56.824
(<r²>)^1/2	7.538