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	hartrees
Energy at 0K	-598.772237
Energy at 298.15K
HF Energy	-598.772237
Nuclear repulsion energy	93.205129

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	3156	3156	6.39	102.51	0.23	0.37
2	A	1287	1287	40.24	1.91	0.59	0.74
3	A	1150	1150	208.26	2.62	0.62	0.77
4	A	847	847	60.28	4.62	0.14	0.25
5	A	726	726	31.94	7.94	0.12	0.21
6	A	399	399	0.94	2.19	0.50	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	0.551	-0.133
H2	0.721	1.499	0.363
F3	1.525	-0.341	0.027
Cl4	-1.041	-0.102	0.011

	C1	H2	F3	Cl4
C1		1.0849	1.3371	1.7182
H2	1.0849		2.0355	2.4065
F3	1.3371	2.0355		2.5772
Cl4	1.7182	2.4065	2.5772

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.968		H2	C1	Cl4	116.472
F3	C1	Cl4	114.444

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

using model chemistry: TPSSh/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	0.437
2	H	0.523
3	F	-0.587
4	Cl	-0.373

	x	y	z	Total
	0.011	1.099	0.405	1.172
CHELPG
AIM
ESP

	x	y	z
x	5.541	0.412	-0.112
y	0.412	4.188	-0.022
z	-0.112	-0.022	3.630

<r²>	61.787
(<r²>)^1/2	7.860