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	hartrees
Energy at 0K	-537.509977
Energy at 298.15K	-537.513677
HF Energy	-537.509977
Nuclear repulsion energy	94.624566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3048	12.94
2	A	3269	2951	18.32
3	A	3236	2920	24.37
4	A	3164	2856	22.28
5	A	1612	1455	2.24
6	A	1599	1443	6.99
7	A	1548	1397	3.98
8	A	1413	1275	50.08
9	A	1189	1073	0.93
10	A	1114	1006	18.59
11	A	1098	991	2.06
12	A	768	693	36.61
13	A	508	458	24.42
14	A	354	319	1.96
15	A	182	164	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.608	-0.090
C2	1.653	-0.270	0.012
Cl3	-1.116	-0.129	0.007
H4	0.461	1.633	0.228
H5	1.593	-1.093	-0.690
H6	2.544	0.308	-0.206
H7	1.757	-0.690	1.011

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4925	1.7335	1.0729	2.1357	2.1187	2.1463
C2	1.4925		2.7720	2.2552	1.0843	1.0847	1.0887
Cl3	1.7335	2.7720		2.3748	2.9586	3.6923	3.0943
H4	1.0729	2.2552	2.3748		3.0912	2.5063	2.7729
H5	2.1357	1.0843	2.9586	3.0912		1.7620	1.7564
H6	2.1187	1.0847	3.6923	2.5063	1.7620		1.7599
H7	2.1463	1.0887	3.0943	2.7729	1.7564	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.969	C1	C2	H6	109.579
C1	C2	H7	111.551	C2	C1	Cl3	118.281
C2	C1	H4	122.215	H5	C2	H6	108.652
H5	C2	H7	107.853	H6	C2	H7	108.143

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

using model chemistry: HF/6-31G**

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	-0.178
2	C	-0.350
3	Cl	-0.062
4	H	0.169
5	H	0.146
6	H	0.135
7	H	0.140

	x	y	z	Total
	1.873	0.532	0.268	1.966
CHELPG
AIM
ESP

	x	y	z
x	5.587	0.475	-0.029
y	0.475	3.981	0.061
z	-0.029	0.061	3.059

<r²>	76.118
(<r²>)^1/2	8.725

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

using model chemistry: HF/6-31G**

States and conformations

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