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	hartrees
Energy at 0K	-598.738926
Energy at 298.15K
HF Energy	-598.738926
Nuclear repulsion energy	93.829379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3194	3064	8.09	95.70	0.24	0.39
2	A	1306	1253	61.47	2.20	0.75	0.86
3	A	1204	1155	187.94	2.61	0.48	0.65
4	A	859	824	67.02	4.89	0.33	0.50
5	A	718	689	21.96	6.86	0.16	0.27
6	A	412	395	1.20	2.59	0.62	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	0.542	-0.128
H2	0.718	1.501	0.343
F3	1.516	-0.338	0.026
Cl4	-1.035	-0.101	0.011

	C1	H2	F3	Cl4
C1		1.0826	1.3241	1.7067
H2	1.0826		2.0294	2.3977
F3	1.3241	2.0294		2.5629
Cl4	1.7067	2.3977	2.5629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.602		H2	C1	Cl4	116.760
F3	C1	Cl4	114.891

All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.109
2	H	0.095
3	F	-0.139
4	Cl	-0.065

	x	y	z	Total
	0.037	1.090	0.395	1.160
CHELPG
AIM
ESP

	x	y	z
x	4.705	0.505	-0.100
y	0.505	3.218	0.040
z	-0.100	0.040	2.529

<r²>	61.062
(<r²>)^1/2	7.814