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	hartrees
Energy at 0K	-538.833008
Energy at 298.15K	-538.836381
HF Energy	-538.833008
Nuclear repulsion energy	94.761517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3113	4.32
2	A	3091	2990	11.57
3	A	3038	2940	13.12
4	A	2969	2873	22.04
5	A	1480	1432	3.11
6	A	1460	1413	8.51
7	A	1409	1364	4.90
8	A	1295	1253	39.67
9	A	1113	1077	3.91
10	A	1037	1003	18.22
11	A	1002	969	0.61
12	A	721	697	27.51
13	A	360	348	9.03
14	A	294	284	22.01
15	A	138	133	1.96

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	1.613	-1.060	-0.741
H6	2.544	0.335	-0.172
H7	1.764	-0.750	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4786	1.7260	1.0777	2.1372	2.1143	2.1487
C2	1.4786		2.7703	2.2669	1.0925	1.0905	1.0978
Cl3	1.7260	2.7703		2.3808	2.9785	3.6939	3.1049
H4	1.0777	2.2669	2.3808		3.0809	2.4922	2.8687
H5	2.1372	1.0925	2.9785	3.0809		1.7714	1.7593
H6	2.1143	1.0905	3.6939	2.4922	1.7714		1.7674
H7	2.1487	1.0978	3.1049	2.8687	1.7593	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.565	C1	C2	H6	109.849
C1	C2	H7	112.176	C2	C1	Cl3	119.448
C2	C1	H4	124.196	H5	C2	H6	108.477
H5	C2	H7	106.875	H6	C2	H7	107.735

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

using model chemistry: B3LYPultrafine/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	-0.335
2	C	-0.519
3	Cl	-0.131
4	H	0.323
5	H	0.236
6	H	0.200
7	H	0.227

	x	y	z	Total
	1.542	0.347	0.179	1.591
CHELPG
AIM
ESP

	x	y	z
x	7.755	0.197	0.006
y	0.197	5.825	-0.068
z	0.006	-0.068	5.128

<r²>	76.179
(<r²>)^1/2	8.728

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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