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	hartrees
Energy at 0K	-566.981392
Energy at 298.15K	-566.980815
HF Energy	-566.981392
Nuclear repulsion energy	75.607640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1963	1734	72.24
2	A'	660	583	51.74
3	A'	386	341	6.22

Atom	x (Å)	y (Å)
Cl1	-0.536	-0.921
C2	0.000	0.884
O3	1.138	1.293

	Cl1	C2	O3
Cl1		1.8825	2.7752
C2	1.8825		1.2094
O3	2.7752	1.2094

Number	Element	Mulliken
1	Cl	-0.115
2	C	0.202
3	O	-0.087

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

using model chemistry: B1B95/STO-3G

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
	0.348	0.936	0.000	0.999
CHELPG
AIM
ESP

	x	y	z
x	1.490	1.055	0.000
y	1.055	2.841	0.000
z	0.000	0.000	0.540

<r²>	61.050
(<r²>)^1/2	7.813