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	hartrees
Energy at 0K	-598.374381
Energy at 298.15K
HF Energy	-598.374381
Nuclear repulsion energy	92.444110

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	3090	3090	6.12	114.03	0.23	0.38
2	A	1223	1223	33.54	2.13	0.59	0.74
3	A	1103	1103	205.64	2.99	0.65	0.79
4	A	827	827	66.62	6.46	0.12	0.21
5	A	701	701	22.76	7.42	0.14	0.25
6	A	390	390	0.76	2.38	0.52	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.543	0.557	-0.137
H2	0.724	1.516	0.373
F3	1.537	-0.344	0.028
Cl4	-1.048	-0.104	0.012

	C1	H2	F3	Cl4
C1		1.1013	1.3519	1.7292
H2	1.1013		2.0593	2.4279
F3	1.3519	2.0593		2.5958
Cl4	1.7292	2.4279	2.5958

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.772		H2	C1	Cl4	116.373
F3	C1	Cl4	114.254

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

using model chemistry: PBEPBEultrafine/daug-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	0.392
2	H	-0.298
3	F	-0.389
4	Cl	0.295

	x	y	z	Total
	-0.040	1.030	0.442	1.122
CHELPG
AIM
ESP

	x	y	z
x	5.863	0.433	-0.131
y	0.433	4.407	-0.029
z	-0.131	-0.029	3.820

<r²>	62.657
(<r²>)^1/2	7.916