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	hartrees
Energy at 0K	-597.757307
Energy at 298.15K	-597.756897
HF Energy	-597.618059
Nuclear repulsion energy	85.150098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1214	1214	250.14
2	A'	749	749	235.49
3	A'	437	437	18.84

Atom	x (Å)	y (Å)
C1	0.000	0.913
F2	1.294	0.756
Cl3	-0.685	-0.722

	C1	F2	Cl3
C1		1.3035	1.7726
F2	1.3035		2.4701
Cl3	1.7726	2.4701

Number	Element	Mulliken
1	C	0.171
2	F	-0.157
3	Cl	-0.014

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: B2PLYP/6-31G**

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
	0.620	-0.326	0.000	0.701
CHELPG
AIM
ESP

	x	y	z
x	3.070	1.314	0.000
y	1.314	4.237	0.000
z	0.000	0.000	1.923

<r²>	56.470
(<r²>)^1/2	7.515