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	hartrees
Energy at 0K	-598.719910
Energy at 298.15K
HF Energy	-598.719910
Nuclear repulsion energy	92.687714

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	3057	7.42	106.18	0.23	0.37
2	A	1267	1225	37.82	1.77	0.64	0.78
3	A	1128	1091	210.23	3.09	0.54	0.70
4	A	848	820	59.53	4.13	0.19	0.32
5	A	739	715	33.26	10.05	0.12	0.21
6	A	394	381	1.03	2.26	0.52	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.544	0.558	-0.138
H2	0.725	1.506	0.377
F3	1.531	-0.345	0.028
Cl4	-1.045	-0.103	0.012

	C1	H2	F3	Cl4
C1		1.0935	1.3476	1.7279
H2	1.0935		2.0490	2.4198
F3	1.3476	2.0490		2.5869
Cl4	1.7279	2.4198	2.5869

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.743		H2	C1	Cl4	116.300
F3	C1	Cl4	113.949

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

using model chemistry: TPSSh/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	0.414
2	H	-0.067
3	F	-0.310
4	Cl	-0.037

	x	y	z	Total
	-0.001	1.143	0.416	1.216
CHELPG
AIM
ESP

	x	y	z
x	5.450	0.413	-0.109
y	0.413	4.042	-0.019
z	-0.109	-0.019	3.444

<r²>	62.272
(<r²>)^1/2	7.891