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	hartrees
Energy at 0K	-535.951806
Energy at 298.15K	-535.955261
HF Energy	-535.853079
Nuclear repulsion energy	94.209970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3264	5.50
2	A	3147	3147	8.83
3	A	3103	3103	11.29
4	A	3032	3032	12.87
5	A	1572	1572	4.40
6	A	1556	1556	10.50
7	A	1484	1484	7.71
8	A	1345	1345	37.66
9	A	1131	1131	4.11
10	A	1068	1068	6.81
11	A	1053	1053	19.40
12	A	709	709	31.15
13	A	381	381	21.83
14	A	320	320	23.35
15	A	152	152	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.608	-0.066
C2	1.659	-0.270	0.009
Cl3	-1.121	-0.129	0.005
H4	0.468	1.662	0.166
H5	1.593	-1.085	-0.719
H6	2.556	0.318	-0.203
H7	1.773	-0.724	1.004

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4947	1.7386	1.0793	2.1439	2.1282	2.1595
C2	1.4947		2.7832	2.2757	1.0944	1.0933	1.0995
Cl3	1.7386	2.7832		2.3999	2.9669	3.7096	3.1185
H4	1.0793	2.2757	2.3999		3.0980	2.5107	2.8460
H5	2.1439	1.0944	2.9669	3.0980		1.7782	1.7696
H6	2.1282	1.0933	3.7096	2.5107	1.7782		1.7756
H7	2.1595	1.0995	3.1185	2.8460	1.7696	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.852	C1	C2	H6	109.669
C1	C2	H7	111.796	C2	C1	Cl3	118.617
C2	C1	H4	123.481	H5	C2	H6	108.749
H5	C2	H7	107.530	H6	C2	H7	108.146

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

using model chemistry: B2PLYP/3-21G*

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	-0.269
2	C	-0.600
3	Cl	-0.014
4	H	0.231
5	H	0.223
6	H	0.213
7	H	0.217

	x	y	z	Total
	1.627	0.393	0.273	1.696
CHELPG
AIM
ESP

	x	y	z
x	5.713	0.472	-0.006
y	0.472	3.843	0.029
z	-0.006	0.029	2.759

<r²>	76.613
(<r²>)^1/2	8.753

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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