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	hartrees
Energy at 0K	-573.537372
Energy at 298.15K	-573.536796
HF Energy	-573.537372
Nuclear repulsion energy	77.935704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1930	1860	378.47
2	A'	593	571	98.60
3	A'	346	334	34.21

Atom	x (Å)	y (Å)
Cl1	-0.502	-0.912
C2	0.000	0.846
O3	1.067	1.302

	Cl1	C2	O3
Cl1		1.8284	2.7136
C2	1.8284		1.1602
O3	2.7136	1.1602

Number	Element	Mulliken
1	Cl	-0.057
2	C	0.179
3	O	-0.122

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

using model chemistry: TPSSh/TZVP

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
	-0.379	-0.105	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	3.363	1.315	0.000
y	1.315	5.333	0.000
z	0.000	0.000	2.134

<r²>	60.058
(<r²>)^1/2	7.750