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	hartrees
Energy at 0K	-598.421440
Energy at 298.15K
HF Energy	-598.421440
Nuclear repulsion energy	92.928769

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	3084	3063	9.77	107.57	0.26	0.41
2	A	1247	1238	42.92	3.01	0.75	0.86
3	A	1138	1130	186.90	2.99	0.43	0.60
4	A	826	820	65.18	5.03	0.37	0.54
5	A	685	680	25.05	9.11	0.15	0.27
6	A	395	392	0.72	3.11	0.61	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	0.548	-0.132
H2	0.716	1.510	0.356
F3	1.533	-0.340	0.027
Cl4	-1.045	-0.103	0.011

	C1	H2	F3	Cl4
C1		1.0927	1.3401	1.7208
H2	1.0927		2.0483	2.4127
F3	1.3401	2.0483		2.5886
Cl4	1.7208	2.4127	2.5886

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.312		H2	C1	Cl4	116.294
F3	C1	Cl4	114.928

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

using model chemistry: PBEPBE/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	0.067
2	H	0.093
3	F	-0.114
4	Cl	-0.046

	x	y	z	Total
	0.025	0.972	0.438	1.066
CHELPG
AIM
ESP

	x	y	z
x	5.022	0.542	-0.111
y	0.542	3.361	0.049
z	-0.111	0.049	2.609

<r²>	62.041
(<r²>)^1/2	7.877