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	hartrees
Energy at 0K	-538.830205
Energy at 298.15K	-538.833619
HF Energy	-538.830205
Nuclear repulsion energy	94.944354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3202	5.95
2	A	3093	3093	13.54
3	A	3044	3044	14.73
4	A	2970	2970	23.29
5	A	1491	1491	2.99
6	A	1472	1472	8.06
7	A	1411	1411	3.91
8	A	1295	1295	38.11
9	A	1113	1113	4.04
10	A	1034	1034	18.26
11	A	997	997	0.51
12	A	729	729	25.78
13	A	370	370	16.72
14	A	310	310	14.39
15	A	146	146	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.597	-0.062
C2	1.648	-0.264	0.008
Cl3	-1.112	-0.129	0.005
H4	0.448	1.656	0.154
H5	1.598	-1.077	-0.720
H6	2.539	0.333	-0.197
H7	1.771	-0.723	0.998

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4826	1.7172	1.0805	2.1382	2.1168	2.1517
C2	1.4826		2.7632	2.2687	1.0930	1.0918	1.0989
Cl3	1.7172	2.7632		2.3747	2.9614	3.6855	3.1065
H4	1.0805	2.2687	2.3747		3.0918	2.4990	2.8498
H5	2.1382	1.0930	2.9614	3.0918		1.7748	1.7636
H6	2.1168	1.0918	3.6855	2.4990	1.7748		1.7703
H7	2.1517	1.0989	3.1065	2.8498	1.7636	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.335	C1	C2	H6	109.687
C1	C2	H7	112.066	C2	C1	Cl3	119.256
C2	C1	H4	123.778	H5	C2	H6	108.649
H5	C2	H7	107.145	H6	C2	H7	107.823

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.265
2	C	-0.005
3	Cl	-0.169
4	H	0.112
5	H	0.114
6	H	0.100
7	H	0.113

	x	y	z	Total
	1.544	0.347	0.204	1.596
CHELPG
AIM
ESP

	x	y	z
x	7.545	0.215	0.000
y	0.215	5.600	-0.063
z	0.000	-0.063	4.936

<r²>	75.751
(<r²>)^1/2	8.703

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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