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	hartrees
Energy at 0K	-538.452666
Energy at 298.15K	-538.456011
HF Energy	-538.452666
Nuclear repulsion energy	94.517342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3128	5.39
2	A	3055	3023	8.39
3	A	2998	2967	11.42
4	A	2915	2885	20.25
5	A	1429	1415	2.31
6	A	1407	1392	7.24
7	A	1350	1337	4.40
8	A	1251	1238	39.97
9	A	1102	1091	6.27
10	A	1005	994	18.86
11	A	962	952	0.94
12	A	724	717	23.96
13	A	362	358	14.07
14	A	300	297	16.28
15	A	136	135	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.597	-0.060
C2	1.653	-0.263	0.007
Cl3	-1.117	-0.129	0.005
H4	0.449	1.666	0.152
H5	1.598	-1.097	-0.714
H6	2.551	0.335	-0.217
H7	1.797	-0.718	1.009

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4834	1.7245	1.0899	2.1504	2.1271	2.1678
C2	1.4834		2.7725	2.2788	1.1037	1.1021	1.1100
Cl3	1.7245	2.7725		2.3866	2.9701	3.7035	3.1377
H4	1.0899	2.2788	2.3866		3.1154	2.5159	2.8703
H5	2.1504	1.1037	2.9701	3.1154		1.7899	1.7755
H6	2.1271	1.1021	3.7035	2.5159	1.7899		1.7836
H7	2.1678	1.1100	3.1377	2.8703	1.7755	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.600	C1	C2	H6	109.836
C1	C2	H7	112.621	C2	C1	Cl3	119.409
C2	C1	H4	123.920	H5	C2	H6	108.481
H5	C2	H7	106.646	H6	C2	H7	107.467

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.084
2	C	-0.419
3	Cl	-0.099
4	H	0.148
5	H	0.155
6	H	0.147
7	H	0.151

	x	y	z	Total
	1.487	0.329	0.192	1.535
CHELPG
AIM
ESP

	x	y	z
x	6.772	0.278	0.021
y	0.278	4.692	0.002
z	0.021	0.002	3.716

<r²>	75.973
(<r²>)^1/2	8.716

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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