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	hartrees
Energy at 0K	-573.285062
Energy at 298.15K	-573.284560
HF Energy	-573.285062
Nuclear repulsion energy	79.230693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1964	1888	385.07
2	A'	636	611	113.56
3	A'	393	378	22.97

Atom	x (Å)	y (Å)
Cl1	-0.500	-0.890
C2	0.000	0.820
O3	1.062	1.276

	Cl1	C2	O3
Cl1		1.7812	2.6702
C2	1.7812		1.1559
O3	2.6702	1.1559

Number	Element	Mulliken
1	Cl	-0.046
2	C	0.115
3	O	-0.069

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

using model chemistry: HSEh1PBE/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
	-0.505	-0.276	0.000	0.575
CHELPG
AIM
ESP

	x	y	z
x	3.523	1.203	0.000
y	1.203	5.282	0.000
z	0.000	0.000	2.459

<r²>	58.343
(<r²>)^1/2	7.638