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	hartrees
Energy at 0K	-1517.772241
Energy at 298.15K	-1517.773035
HF Energy	-1517.772241
Nuclear repulsion energy	362.141053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1110	1091	203.77
2	A₁	511	502	5.30
3	A₁	340	334	0.01
4	E	775	762	325.44
4	E	775	762	325.45
5	E	382	375	1.27
5	E	382	375	1.27
6	E	237	233	0.02
6	E	237	233	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.254
F2	0.000	0.000	1.598
Cl3	0.000	1.702	-0.312
Cl4	1.474	-0.851	-0.312
Cl5	-1.474	-0.851	-0.312

	C1	F2	Cl3	Cl4	Cl5
C1		1.3443	1.7934	1.7934	1.7934
F2	1.3443		2.5583	2.5583	2.5583
Cl3	1.7934	2.5583		2.9476	2.9476
Cl4	1.7934	2.5583	2.9476		2.9476
Cl5	1.7934	2.5583	2.9476	2.9476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.394	F2	C1	Cl4	108.394
F2	C1	Cl5	108.394	Cl3	C1	Cl4	110.526
Cl3	C1	Cl5	110.526	Cl4	C1	Cl5	110.526

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.069
2	F	-0.154
3	Cl	0.074
4	Cl	0.074
5	Cl	0.074

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP

	x	y	z
x	7.154	-0.004	0.002
y	-0.004	7.154	0.000
z	0.002	0.000	4.475

<r²>	205.560
(<r²>)^1/2	14.337

All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)