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	hartrees
Energy at 0K	-538.771778
Energy at 298.15K	-538.775193
HF Energy	-538.771778
Nuclear repulsion energy	94.309786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3117	6.00
2	A	3112	3001	12.69
3	A	3061	2951	14.55
4	A	2984	2877	23.23
5	A	1485	1432	3.77
6	A	1466	1414	10.15
7	A	1415	1364	6.51
8	A	1304	1258	43.59
9	A	1118	1078	4.32
10	A	1039	1002	24.15
11	A	1001	965	0.65
12	A	722	697	32.82
13	A	373	359	19.31
14	A	309	298	21.92
15	A	152	146	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.600	-0.062
C2	1.658	-0.266	0.008
Cl3	-1.122	-0.128	0.005
H4	0.457	1.660	0.156
H5	1.616	-1.075	-0.731
H6	2.553	0.334	-0.184
H7	1.775	-0.738	0.997

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4852	1.7359	1.0831	2.1455	2.1207	2.1588
C2	1.4852		2.7828	2.2745	1.0965	1.0949	1.1022
Cl3	1.7359	2.7828		2.3909	2.9885	3.7088	3.1221
H4	1.0831	2.2745	2.3909		3.1000	2.5036	2.8632
H5	2.1455	1.0965	2.9885	3.1000		1.7783	1.7677
H6	2.1207	1.0949	3.7088	2.5036	1.7783		1.7748
H7	2.1588	1.1022	3.1221	2.8632	1.7677	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.527	C1	C2	H6	109.637
C1	C2	H7	112.256	C2	C1	Cl3	119.314
C2	C1	H4	123.905	H5	C2	H6	108.484
H5	C2	H7	107.021	H6	C2	H7	107.761

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

using model chemistry: B3LYP/6-31+G**

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	-0.108
2	C	-0.557
3	Cl	-0.017
4	H	0.179
5	H	0.172
6	H	0.162
7	H	0.170

	x	y	z	Total
	1.631	0.353	0.251	1.687
CHELPG
AIM
ESP

	x	y	z
x	6.815	0.353	0.002
y	0.353	4.927	-0.078
z	0.002	-0.078	4.159

<r²>	76.775
(<r²>)^1/2	8.762

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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