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	hartrees
Energy at 0K	-538.816546
Energy at 298.15K	-538.819960
HF Energy	-538.816546
Nuclear repulsion energy	94.372363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3111	5.96
2	A	3097	2990	12.54
3	A	3048	2942	14.27
4	A	2973	2870	22.34
5	A	1484	1433	3.15
6	A	1464	1414	10.64
7	A	1415	1366	6.37
8	A	1299	1254	41.67
9	A	1115	1077	3.91
10	A	1037	1002	23.69
11	A	1005	970	0.68
12	A	714	689	33.80
13	A	370	357	16.92
14	A	307	296	22.72
15	A	151	145	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.599	-0.061
C2	1.655	-0.266	0.008
Cl3	-1.122	-0.128	0.005
H4	0.462	1.657	0.153
H5	1.611	-1.072	-0.730
H6	2.551	0.328	-0.183
H7	1.771	-0.739	0.993

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4791	1.7401	1.0792	2.1386	2.1144	2.1513
C2	1.4791		2.7804	2.2683	1.0936	1.0920	1.0993
Cl3	1.7401	2.7804		2.3906	2.9840	3.7059	3.1177
H4	1.0792	2.2683	2.3906		3.0907	2.4991	2.8570
H5	2.1386	1.0936	2.9840	3.0907		1.7729	1.7625
H6	2.1144	1.0920	3.7059	2.4991	1.7729		1.7693
H7	2.1513	1.0993	3.1177	2.8570	1.7625	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.585	C1	C2	H6	109.735
C1	C2	H7	112.259	C2	C1	Cl3	119.245
C2	C1	H4	124.159	H5	C2	H6	108.426
H5	C2	H7	106.978	H6	C2	H7	107.692

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

using model chemistry: B3LYP/TZVP

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	-0.161
2	C	-0.327
3	Cl	-0.072
4	H	0.169
5	H	0.136
6	H	0.123
7	H	0.132

	x	y	z	Total
	1.565	0.325	0.247	1.618
CHELPG
AIM
ESP

	x	y	z
x	6.712	0.395	0.013
y	0.395	4.731	-0.042
z	0.013	-0.042	3.899

<r²>	76.584
(<r²>)^1/2	8.751

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

using model chemistry: B3LYP/TZVP

States and conformations

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