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	hartrees
Energy at 0K	-1518.395952
Energy at 298.15K	-1518.396892
Nuclear repulsion energy	365.123566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1084	1046	176.76
2	A₁	535	516	1.63
3	A₁	351	339	0.24
4	E	827	798	257.80
4	E	827	798	257.79
5	E	396	382	0.11
5	E	396	382	0.11
6	E	243	235	0.04
6	E	243	235	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.250
F2	0.000	0.000	1.595
Cl3	0.000	1.685	-0.311
Cl4	1.459	-0.843	-0.311
Cl5	-1.459	-0.843	-0.311

	C1	F2	Cl3	Cl4	Cl5
C1		1.3445	1.7759	1.7759	1.7759
F2	1.3445		2.5436	2.5436	2.5436
Cl3	1.7759	2.5436		2.9185	2.9185
Cl4	1.7759	2.5436	2.9185		2.9185
Cl5	1.7759	2.5436	2.9185	2.9185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.413	F2	C1	Cl4	108.413
F2	C1	Cl5	108.413	Cl3	C1	Cl4	110.508
Cl3	C1	Cl5	110.508	Cl4	C1	Cl5	110.508

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.269
2	F	-0.259
3	Cl	0.176
4	Cl	0.176
5	Cl	0.176

	x	y	z	Total
	0.000	0.000	-0.370	0.370
CHELPG
AIM
ESP

	x	y	z
x	9.076	0.000	0.000
y	0.000	9.076	-0.000
z	0.000	-0.000	6.858

<r²>	202.653
(<r²>)^1/2	14.236

All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)