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	hartrees
Energy at 0K	-537.565540
Energy at 298.15K	-537.569348
HF Energy	-537.565540
Nuclear repulsion energy	94.793545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3009	13.78
2	A	3236	2916	17.87
3	A	3207	2890	24.02
4	A	3147	2836	21.15
5	A	1602	1443	2.58
6	A	1590	1433	7.94
7	A	1537	1385	3.82
8	A	1403	1264	43.37
9	A	1182	1065	1.04
10	A	1111	1001	6.51
11	A	1098	989	14.86
12	A	761	686	33.21
13	A	610	549	23.03
14	A	357	321	1.50
15	A	200	180	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.614	-0.108
C2	1.644	-0.272	0.015
Cl3	-1.112	-0.129	0.009
H4	0.465	1.614	0.276
H5	1.582	-1.100	-0.679
H6	2.543	0.295	-0.198
H7	1.731	-0.681	1.018

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4902	1.7357	1.0711	2.1308	2.1165	2.1396
C2	1.4902		2.7601	2.2394	1.0822	1.0833	1.0865
Cl3	1.7357	2.7601		2.3651	2.9454	3.6850	3.0664
H4	1.0711	2.2394	2.3651		3.0863	2.5064	2.7232
H5	2.1308	1.0822	2.9454	3.0863		1.7604	1.7542
H6	2.1165	1.0833	3.6850	2.5064	1.7604		1.7578
H7	2.1396	1.0865	3.0664	2.7232	1.7542	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.859	C1	C2	H6	109.642
C1	C2	H7	111.306	C2	C1	Cl3	117.451
C2	C1	H4	121.055	H5	C2	H6	108.770
H5	C2	H7	107.965	H6	C2	H7	108.218

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

using model chemistry: ROHF/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	-0.066
2	C	-0.243
3	Cl	-0.164
4	H	0.157
5	H	0.111
6	H	0.103
7	H	0.103

	x	y	z	Total
	1.824	0.483	0.307	1.912
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	75.730
(<r²>)^1/2	8.702

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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