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	hartrees
Energy at 0K	-598.541389
Energy at 298.15K
HF Energy	-598.348741
Nuclear repulsion energy	93.452041

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	3201	3076	4.91	96.63	0.22	0.35
2	A	1305	1254	42.86	1.70	0.57	0.72
3	A	1164	1119	207.06	2.70	0.57	0.73
4	A	857	824	60.86	4.84	0.14	0.24
5	A	733	705	27.69	7.67	0.11	0.20
6	A	408	392	1.14	2.14	0.49	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.540	0.549	-0.130
H2	0.720	1.498	0.353
F3	1.522	-0.340	0.027
Cl4	-1.039	-0.102	0.011

	C1	H2	F3	Cl4
C1		1.0806	1.3337	1.7128
H2	1.0806		2.0316	2.4020
F3	1.3337	2.0316		2.5714
Cl4	1.7128	2.4020	2.5714

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.188		H2	C1	Cl4	116.782
F3	C1	Cl4	114.570

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

using model chemistry: B2PLYP/aug-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	-0.102
2	H	0.372
3	F	-0.268
4	Cl	-0.001

	x	y	z	Total
	-0.061	1.128	0.396	1.197
CHELPG
AIM
ESP

	x	y	z
x	5.416	0.398	-0.109
y	0.398	4.098	-0.027
z	-0.109	-0.027	3.553

<r²>	61.696
(<r²>)^1/2	7.855