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	hartrees
Energy at 0K	-573.523495
Energy at 298.15K	-573.522991
HF Energy	-573.523495
Nuclear repulsion energy	79.267449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1962	1879	399.31
2	A'	632	606	116.73
3	A'	392	376	23.85

Atom	x (Å)	y (Å)
Cl1	-0.499	-0.890
C2	0.000	0.819
O3	1.060	1.277

	Cl1	C2	O3
Cl1		1.7804	2.6696
C2	1.7804		1.1550
O3	2.6696	1.1550

Number	Element	Mulliken
1	Cl	0.007
2	C	0.219
3	O	-0.226

All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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
	-0.544	-0.316	0.000	0.630
CHELPG
AIM
ESP

	x	y	z
x	4.405	1.070	0.000
y	1.070	5.932	0.000
z	0.000	0.000	3.357

<r²>	58.403
(<r²>)^1/2	7.642