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	hartrees
Energy at 0K	-598.336036
Energy at 298.15K
HF Energy	-598.336036
Nuclear repulsion energy	92.967687

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	3080	3048	12.74	95.33	0.27	0.43
2	A	1260	1247	71.89	3.74	0.69	0.82
3	A	1178	1165	136.58	3.61	0.43	0.61
4	A	834	826	55.38	5.18	0.45	0.62
5	A	697	690	32.08	10.27	0.13	0.24
6	A	394	390	0.63	2.77	0.60	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.551	0.546	-0.135
H2	0.717	1.509	0.364
F3	1.528	-0.341	0.028
Cl4	-1.046	-0.101	0.011

	C1	H2	F3	Cl4
C1		1.0970	1.3300	1.7292
H2	1.0970		2.0477	2.4131
F3	1.3300	2.0477		2.5850
Cl4	1.7292	2.4131	2.5850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.727		H2	C1	Cl4	115.434
F3	C1	Cl4	114.714

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.062
2	H	0.159
3	F	-0.016
4	Cl	-0.081

	x	y	z	Total
	0.294	0.927	0.408	1.054
CHELPG
AIM
ESP

	x	y	z
x	4.817	0.501	-0.072
y	0.501	3.289	0.086
z	-0.072	0.086	2.486

<r²>	61.752
(<r²>)^1/2	7.858