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	hartrees
Energy at 0K	-538.833009
Energy at 298.15K	-538.836378
HF Energy	-538.833009
Nuclear repulsion energy	94.762643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3114	4.34
2	A	3091	2991	11.62
3	A	3039	2940	13.27
4	A	2970	2874	22.08
5	A	1480	1432	3.11
6	A	1460	1413	8.50
7	A	1410	1364	4.89
8	A	1295	1253	39.58
9	A	1113	1077	3.90
10	A	1037	1003	18.20
11	A	1002	970	0.61
12	A	720	696	27.60
13	A	360	348	8.70
14	A	292	283	22.21
15	A	138	133	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.596	-0.054
C2	1.651	-0.264	0.007
Cl3	-1.116	-0.128	0.005
H4	0.454	1.657	0.135
H5	1.614	-1.059	-0.742
H6	2.544	0.336	-0.170
H7	1.763	-0.751	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4786	1.7259	1.0776	2.1371	2.1143	2.1487
C2	1.4786		2.7704	2.2668	1.0925	1.0905	1.0978
Cl3	1.7259	2.7704		2.3807	2.9794	3.6940	3.1043
H4	1.0776	2.2668	2.3807		3.0804	2.4917	2.8694
H5	2.1371	1.0925	2.9794	3.0804		1.7714	1.7592
H6	2.1143	1.0905	3.6940	2.4917	1.7714		1.7674
H7	2.1487	1.0978	3.1043	2.8694	1.7592	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.563	C1	C2	H6	109.847
C1	C2	H7	112.179	C2	C1	Cl3	119.463
C2	C1	H4	124.186	H5	C2	H6	108.478
H5	C2	H7	106.871	H6	C2	H7	107.738

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.336
2	C	-0.518
3	Cl	-0.131
4	H	0.323
5	H	0.236
6	H	0.200
7	H	0.227

	x	y	z	Total
	1.541	0.347	0.179	1.590
CHELPG
AIM
ESP

	x	y	z
x	7.755	0.197	0.007
y	0.197	5.826	-0.066
z	0.007	-0.066	5.131

<r²>	76.181
(<r²>)^1/2	8.728

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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