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	hartrees
Energy at 0K	-511.577084
Energy at 298.15K	-511.576930
HF Energy	-511.577084
Nuclear repulsion energy	78.708192

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	2097	743.53	21.33	0.75	0.86
2	Σ	869	869	8.25	25.30	0.08	0.14
3	Π	510	510	1.93	0.29	0.75	0.86
3	Π	510	510	1.93	0.29	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		1.1633	1.5790
O2	1.1633		2.7423
S3	1.5790	2.7423

Number	Element	Mulliken
1	C	0.433
2	O	-0.176
3	S	-0.257

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

using model chemistry: B3LYPultrafine/daug-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>	57.144
(<r²>)^1/2	7.559