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	hartrees
Energy at 0K	-536.249638
Energy at 298.15K	-536.253031
HF Energy	-536.249638
Nuclear repulsion energy	94.034145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3115	7.14
2	A	3112	3005	10.76
3	A	3067	2962	13.56
4	A	2992	2889	16.72
5	A	1551	1498	4.20
6	A	1534	1481	10.73
7	A	1461	1411	7.34
8	A	1314	1269	39.30
9	A	1114	1075	3.77
10	A	1045	1009	14.22
11	A	1034	999	15.34
12	A	694	671	34.64
13	A	367	354	20.28
14	A	305	294	29.11
15	A	146	141	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.611	-0.065
C2	1.659	-0.272	0.009
Cl3	-1.122	-0.130	0.005
H4	0.466	1.669	0.165
H5	1.592	-1.088	-0.723
H6	2.561	0.317	-0.201
H7	1.772	-0.729	1.006

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4955	1.7434	1.0830	2.1476	2.1306	2.1633
C2	1.4955		2.7851	2.2841	1.0978	1.0968	1.1034
Cl3	1.7434	2.7851		2.4046	2.9690	3.7154	3.1204
H4	1.0830	2.2841	2.4046		3.1077	2.5199	2.8576
H5	2.1476	1.0978	2.9690	3.1077		1.7846	1.7752
H6	2.1306	1.0968	3.7154	2.5199	1.7846		1.7816
H7	2.1633	1.1034	3.1204	2.8576	1.7752	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.883	C1	C2	H6	109.595
C1	C2	H7	111.805	C2	C1	Cl3	118.413
C2	C1	H4	123.919	H5	C2	H6	108.818
H5	C2	H7	107.505	H6	C2	H7	108.139

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

using model chemistry: TPSSh/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	-0.306
2	C	-0.636
3	Cl	-0.002
4	H	0.248
5	H	0.237
6	H	0.227
7	H	0.230

	x	y	z	Total
	1.656	0.370	0.284	1.721
CHELPG
AIM
ESP

	x	y	z
x	5.942	0.457	-0.002
y	0.457	3.939	0.020
z	-0.002	0.020	2.810

<r²>	76.644
(<r²>)^1/2	8.755

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

using model chemistry: TPSSh/3-21G*

States and conformations

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