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	hartrees
Energy at 0K	-573.553098
Energy at 298.15K	-573.552578
HF Energy	-573.553098
Nuclear repulsion energy	79.260986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1962	1881	394.49
2	A'	621	595	115.68
3	A'	383	367	26.19

Atom	x (Å)	y (Å)
Cl1	-0.500	-0.889
C2	0.000	0.823
O3	1.063	1.272

	Cl1	C2	O3
Cl1		1.7836	2.6671
C2	1.7836		1.1537
O3	2.6671	1.1537

Number	Element	Mulliken
1	Cl	0.038
2	C	0.166
3	O	-0.204

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

using model chemistry: B1B95/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
	-0.513	-0.288	0.000	0.588
CHELPG
AIM
ESP

	x	y	z
x	4.402	1.074	0.000
y	1.074	5.939	0.000
z	0.000	0.000	3.358

<r²>	58.360
(<r²>)^1/2	7.639