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	hartrees
Energy at 0K	-507.667167
Energy at 298.15K	-507.667057
HF Energy	-507.667167
Nuclear repulsion energy	78.009589

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	2241	2030	788.59	34.45	0.28	0.44
2	Σ	769	696	28.14	4.22	0.33	0.50
3	Π	570	516	21.50	1.81	0.75	0.86
3	Π	570	516	21.50	1.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.563
O2	0.000	0.000	-1.703
S3	0.000	0.000	1.063

	C1	O2	S3
C1		1.1398	1.6263
O2	1.1398		2.7661
S3	1.6263	2.7661

Number	Element	Mulliken
1	C	0.256
2	O	-0.475
3	S	0.219

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

using model chemistry: HF/3-21G

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-0.488	0.488
CHELPG	0.000	0.000	-0.725	0.725
AIM
ESP	0.000	0.000	-0.662	0.662

<r²>	58.851
(<r²>)^1/2	7.671