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	hartrees
Energy at 0K	-598.665082
Energy at 298.15K
HF Energy	-598.665082
Nuclear repulsion energy	93.640963

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	3177	3177	5.06	97.36	0.22	0.36
2	A	1292	1292	50.04	1.78	0.57	0.73
3	A	1180	1180	200.01	2.41	0.65	0.79
4	A	849	849	66.42	5.90	0.11	0.20
5	A	705	705	20.91	5.48	0.13	0.23
6	A	408	408	1.09	1.97	0.51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	0.544	-0.128
H2	0.719	1.503	0.343
F3	1.520	-0.338	0.026
Cl4	-1.037	-0.101	0.011

	C1	H2	F3	Cl4
C1		1.0838	1.3283	1.7088
H2	1.0838		2.0332	2.4021
F3	1.3283	2.0332		2.5683
Cl4	1.7088	2.4021	2.5683

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.521		H2	C1	Cl4	116.893
F3	C1	Cl4	114.906

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

using model chemistry: B3PW91/daug-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	0.201
2	H	0.665
3	F	-0.563
4	Cl	-0.303

	x	y	z	Total
	-0.012	1.084	0.394	1.153
CHELPG
AIM
ESP

	x	y	z
x	5.439	0.410	-0.113
y	0.410	4.140	-0.025
z	-0.113	-0.025	3.608

<r²>	61.387
(<r²>)^1/2	7.835