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	hartrees
Energy at 0K	-573.232294
Energy at 298.15K	-573.231756
HF Energy	-573.232294
Nuclear repulsion energy	78.341283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1842	345.78
2	A'	610	603	100.07
3	A'	372	368	20.52

Atom	x (Å)	y (Å)
Cl1	-0.506	-0.900
C2	0.000	0.828
O3	1.074	1.291

	Cl1	C2	O3
Cl1		1.7999	2.7012
C2	1.7999		1.1700
O3	2.7012	1.1700

Number	Element	Mulliken
1	Cl	0.016
2	C	0.174
3	O	-0.190

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

using model chemistry: PBEPBEultrafine/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
	-0.438	-0.307	0.000	0.535
CHELPG
AIM
ESP

	x	y	z
x	4.631	1.172	0.000
y	1.172	6.345	0.000
z	0.000	0.000	3.509

<r²>	59.538
(<r²>)^1/2	7.716