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	hartrees
Energy at 0K	-598.551004
Energy at 298.15K
HF Energy	-598.345219
Nuclear repulsion energy	93.535213

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	3206	3063	8.24	96.27	0.25	0.39
2	A	1316	1257	49.27	2.48	0.75	0.86
3	A	1184	1131	195.49	2.65	0.44	0.61
4	A	859	821	61.09	4.22	0.39	0.56
5	A	734	701	28.62	8.32	0.16	0.27
6	A	410	391	1.16	2.83	0.60	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.540	0.546	-0.129
H2	0.718	1.496	0.350
F3	1.522	-0.338	0.027
Cl4	-1.039	-0.101	0.011

	C1	H2	F3	Cl4
C1		1.0790	1.3301	1.7123
H2	1.0790		2.0290	2.3984
F3	1.3301	2.0290		2.5713
Cl4	1.7123	2.3984	2.5713

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.349		H2	C1	Cl4	116.630
F3	C1	Cl4	114.800

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

using model chemistry: B2PLYP=FULLultrafine/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	0.086
2	H	0.122
3	F	-0.149
4	Cl	-0.059

	x	y	z	Total
	-0.007	1.101	0.403	1.172
CHELPG
AIM
ESP

	x	y	z
x	4.735	0.504	-0.102
y	0.504	3.208	0.041
z	-0.102	0.041	2.511

<r²>	61.485
(<r²>)^1/2	7.841