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	hartrees
Energy at 0K	-598.720655
Energy at 298.15K
HF Energy	-598.720655
Nuclear repulsion energy	92.693698

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	3160	3160	7.49	107.03	0.23	0.37
2	A	1269	1269	37.49	1.99	0.59	0.74
3	A	1128	1128	212.38	2.68	0.61	0.76
4	A	849	849	58.78	4.63	0.15	0.27
5	A	741	741	33.94	9.43	0.12	0.21
6	A	395	395	0.98	2.26	0.50	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.545	0.558	-0.138
H2	0.725	1.505	0.377
F3	1.530	-0.345	0.028
Cl4	-1.045	-0.103	0.012

	C1	H2	F3	Cl4
C1		1.0930	1.3470	1.7283
H2	1.0930		2.0477	2.4197
F3	1.3470	2.0477		2.5867
Cl4	1.7283	2.4197	2.5867

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.710		H2	C1	Cl4	116.297
F3	C1	Cl4	113.948

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

using model chemistry: TPSSh/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	-0.207
3	F	-0.445
4	Cl	0.259

	x	y	z	Total
	0.010	1.132	0.414	1.206
CHELPG
AIM
ESP

	x	y	z
x	5.584	0.405	-0.106
y	0.405	4.223	-0.015
z	-0.106	-0.015	3.652

<r²>	62.263
(<r²>)^1/2	7.891