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	hartrees
Energy at 0K	-505.317789
Energy at 298.15K	-505.317402
HF Energy	-505.317789
Nuclear repulsion energy	76.924101

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	2145	1959	122.56	1.52	0.16	0.27
2	Σ	899	822	1.15	10.14	0.27	0.43
3	Π	433	396	0.86	0.48	0.75	0.86
3	Π	433	396	0.86	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.512
O2	0.000	0.000	-1.745
S3	0.000	0.000	1.065

	C1	O2	S3
C1		1.2331	1.5768
O2	1.2331		2.8098
S3	1.5768	2.8098

Number	Element	Mulliken
1	C	-0.044
2	O	-0.108
3	S	0.151

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

using model chemistry: PBEPBE/STO-3G

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>	56.900
(<r²>)^1/2	7.543