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	hartrees
Energy at 0K	-598.426140
Energy at 298.15K
HF Energy	-598.426140
Nuclear repulsion energy	92.952223

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	3090	3055	5.50	108.88	0.23	0.38
2	A	1241	1228	36.57	1.96	0.61	0.76
3	A	1124	1111	202.11	3.08	0.63	0.77
4	A	825	816	66.11	5.90	0.12	0.22
5	A	682	674	22.35	7.04	0.13	0.23
6	A	395	390	0.75	2.30	0.52	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	0.550	-0.132
H2	0.718	1.511	0.355
F3	1.532	-0.340	0.027
Cl4	-1.044	-0.103	0.011

	C1	H2	F3	Cl4
C1		1.0922	1.3424	1.7184
H2	1.0922		2.0486	2.4141
F3	1.3424	2.0486		2.5869
Cl4	1.7184	2.4141	2.5869

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.192		H2	C1	Cl4	116.624
F3	C1	Cl4	114.825

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

using model chemistry: PBEPBEultrafine/aug-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	-0.069
2	H	0.303
3	F	-0.238
4	Cl	0.004

	x	y	z	Total
	-0.046	1.005	0.428	1.093
CHELPG
AIM
ESP

	x	y	z
x	5.774	0.438	-0.137
y	0.438	4.316	-0.038
z	-0.137	-0.038	3.733

<r²>	62.197
(<r²>)^1/2	7.886