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	hartrees
Energy at 0K	-598.450856
Energy at 298.15K
HF Energy	-598.296223
Nuclear repulsion energy	92.752883

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	3201	3201	5.40	99.66	0.22	0.36
2	A	1281	1281	39.53	1.61	0.62	0.76
3	A	1133	1133	209.98	3.15	0.52	0.68
4	A	856	856	59.13	4.40	0.19	0.31
5	A	750	750	30.83	9.56	0.12	0.22
6	A	402	402	1.22	2.27	0.51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.543	0.557	-0.136
H2	0.725	1.507	0.371
F3	1.530	-0.344	0.027
Cl4	-1.045	-0.103	0.012

	C1	H2	F3	Cl4
C1		1.0918	1.3469	1.7256
H2	1.0918		2.0477	2.4195
F3	1.3469	2.0477		2.5863
Cl4	1.7256	2.4195	2.5863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.807		H2	C1	Cl4	116.554
F3	C1	Cl4	114.089

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

using model chemistry: B2PLYP/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	0.493
2	H	-0.138
3	F	-0.340
4	Cl	-0.016

	x	y	z	Total
	-0.063	1.176	0.406	1.246
CHELPG
AIM
ESP

	x	y	z
x	5.355	0.410	-0.107
y	0.410	3.981	-0.020
z	-0.107	-0.020	3.396

<r²>	62.401
(<r²>)^1/2	7.899