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	hartrees
Energy at 0K	-538.794099
Energy at 298.15K	-538.797421
HF Energy	-538.794099
Nuclear repulsion energy	94.652381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3118	7.42
2	A	3046	3000	13.93
3	A	2989	2943	17.13
4	A	2918	2873	29.16
5	A	1451	1429	2.74
6	A	1428	1407	7.75
7	A	1377	1356	4.01
8	A	1266	1246	38.78
9	A	1097	1080	4.55
10	A	1014	999	17.80
11	A	980	965	0.43
12	A	703	693	27.68
13	A	355	349	7.76
14	A	285	281	21.77
15	A	132	129	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.596	-0.054
C2	1.652	-0.264	0.007
Cl3	-1.117	-0.128	0.005
H4	0.453	1.662	0.135
H5	1.613	-1.064	-0.743
H6	2.548	0.340	-0.174
H7	1.768	-0.752	0.988

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4800	1.7260	1.0822	2.1418	2.1179	2.1552
C2	1.4800		2.7719	2.2719	1.0972	1.0949	1.1026
Cl3	1.7260	2.7719		2.3844	2.9812	3.6984	3.1115
H4	1.0822	2.2719	2.3844		3.0899	2.4964	2.8785
H5	2.1418	1.0972	2.9812	3.0899		1.7793	1.7659
H6	2.1179	1.0949	3.6984	2.4964	1.7793		1.7748
H7	2.1552	1.1026	3.1115	2.8785	1.7659	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.553	C1	C2	H6	109.771
C1	C2	H7	112.308	C2	C1	Cl3	119.478
C2	C1	H4	124.185	H5	C2	H6	108.527
H5	C2	H7	106.790	H6	C2	H7	107.727

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

using model chemistry: B97D3/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	-0.382
2	C	-0.311
3	Cl	-0.139
4	H	0.309
5	H	0.190
6	H	0.151
7	H	0.183

	x	y	z	Total
	1.503	0.333	0.170	1.549
CHELPG
AIM
ESP

	x	y	z
x	7.990	0.167	0.015
y	0.167	5.971	-0.072
z	0.015	-0.072	5.231

<r²>	76.184
(<r²>)^1/2	8.728

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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