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	hartrees
Energy at 0K	-598.698760
Energy at 298.15K
HF Energy	-598.698760
Nuclear repulsion energy	92.673920

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	3151	3057	11.88	109.24	0.26	0.42
2	A	1281	1243	68.68	4.17	0.73	0.84
3	A	1175	1140	180.44	3.58	0.47	0.64
4	A	838	813	59.81	5.64	0.56	0.72
5	A	722	700	36.37	10.94	0.17	0.29
6	A	401	389	1.05	3.37	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.552	0.550	-0.135
H2	0.727	1.509	0.366
F3	1.532	-0.343	0.028
Cl4	-1.049	-0.101	0.011

	C1	H2	F3	Cl4
C1		1.0967	1.3356	1.7346
H2	1.0967		2.0478	2.4236
F3	1.3356	2.0478		2.5926
Cl4	1.7346	2.4236	2.5926

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.324		H2	C1	Cl4	115.911
F3	C1	Cl4	114.601

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

using model chemistry: B3LYPultrafine/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	0.115
2	H	0.073
3	F	-0.138
4	Cl	-0.051

	x	y	z	Total
	0.097	1.074	0.423	1.159
CHELPG
AIM
ESP

	x	y	z
x	4.322	0.580	-0.092
y	0.580	2.661	0.099
z	-0.092	0.099	1.828

<r²>	62.158
(<r²>)^1/2	7.884