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	hartrees
Energy at 0K	-598.373718
Energy at 298.15K
HF Energy	-598.373718
Nuclear repulsion energy	92.437953

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	3071	6.05	112.23	0.23	0.38
2	A	1221	1213	33.92	1.89	0.65	0.79
3	A	1103	1096	204.02	3.49	0.57	0.72
4	A	827	822	66.81	5.71	0.16	0.27
5	A	700	695	22.73	8.69	0.13	0.23
6	A	390	388	0.79	2.38	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.543	0.558	-0.137
H2	0.723	1.517	0.373
F3	1.537	-0.344	0.028
Cl4	-1.048	-0.104	0.012

	C1	H2	F3	Cl4
C1		1.1018	1.3524	1.7288
H2	1.1018		2.0607	2.4278
F3	1.3524	2.0607		2.5959
Cl4	1.7288	2.4278	2.5959

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.814		H2	C1	Cl4	116.361
F3	C1	Cl4	114.254

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

using model chemistry: PBEPBEultrafine/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	0.402
2	H	-0.133
3	F	-0.269
4	Cl	0.000

	x	y	z	Total
	-0.049	1.036	0.444	1.128
CHELPG
AIM
ESP

	x	y	z
x	5.698	0.445	-0.134
y	0.445	4.191	-0.030
z	-0.134	-0.030	3.573

<r²>	62.664
(<r²>)^1/2	7.916