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	hartrees
Energy at 0K	-537.565115
Energy at 298.15K	-537.568820
HF Energy	-537.565115
Nuclear repulsion energy	94.943159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3033	11.10
2	A	3238	2934	18.93
3	A	3204	2905	23.03
4	A	3138	2845	23.36
5	A	1600	1450	2.67
6	A	1588	1440	8.10
7	A	1535	1391	3.25
8	A	1401	1270	44.45
9	A	1178	1068	0.83
10	A	1105	1002	14.47
11	A	1091	989	4.74
12	A	760	689	33.24
13	A	509	462	22.79
14	A	353	320	1.95
15	A	185	167	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.623	-0.076
C2	1.631	-0.287	0.008
Cl3	-1.114	-0.125	0.007
H4	0.602	1.655	0.188
H5	1.451	-1.238	-0.475
H6	2.487	0.182	-0.465
H7	1.897	-0.483	1.045

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4903	1.7387	1.0754	2.1488	2.1168	2.1358
C2	1.4903		2.7497	2.2044	1.0817	1.0844	1.0880
Cl3	1.7387	2.7497		2.4795	2.8375	3.6445	3.2047
H4	1.0754	2.2044	2.4795		3.0865	2.4793	2.6418
H5	2.1488	1.0817	2.8375	3.0865		1.7568	1.7543
H6	2.1168	1.0844	3.6445	2.4793	1.7568		1.7521
H7	2.1358	1.0880	3.2047	2.6418	1.7543	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.356	C1	C2	H6	109.598
C1	C2	H7	110.902	C2	C1	Cl3	116.553
C2	C1	H4	117.530	H5	C2	H6	108.403
H5	C2	H7	107.908	H6	C2	H7	107.519

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)

using model chemistry: HF/Def2TZVPP

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	-0.005
2	C	-0.145
3	Cl	-0.128
4	H	0.079
5	H	0.069
6	H	0.064
7	H	0.066

	x	y	z	Total
	1.743	0.472	0.260	1.825
CHELPG
AIM
ESP

	x	y	z
x	6.363	0.353	-0.025
y	0.353	4.740	-0.007
z	-0.025	-0.007	4.070

<r²>	75.701
(<r²>)^1/2	8.701

All results from a given calculation for CHClCH3 (1-chloroethyl radical)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)