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	hartrees
Energy at 0K	-537.537803
Energy at 298.15K	-537.541607
HF Energy	-537.537803
Nuclear repulsion energy	94.565553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	2880	20.74
2	A	3263	2791	22.46
3	A	3234	2767	30.80
4	A	3173	2714	25.37
5	A	1619	1385	3.01
6	A	1608	1376	8.47
7	A	1552	1328	4.57
8	A	1418	1213	47.77
9	A	1190	1018	0.76
10	A	1120	958	5.29
11	A	1105	946	18.71
12	A	761	651	39.10
13	A	619	529	26.44
14	A	356	304	1.19
15	A	199	170	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.616	-0.111
C2	1.648	-0.272	0.015
Cl3	-1.115	-0.129	0.009
H4	0.464	1.613	0.285
H5	1.590	-1.101	-0.679
H6	2.548	0.294	-0.197
H7	1.735	-0.681	1.019

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4926	1.7419	1.0725	2.1354	2.1197	2.1446
C2	1.4926		2.7667	2.2421	1.0832	1.0843	1.0874
Cl3	1.7419	2.7667		2.3668	2.9555	3.6933	3.0739
H4	1.0725	2.2421	2.3668		3.0925	2.5135	2.7233
H5	2.1354	1.0832	2.9555	3.0925		1.7596	1.7554
H6	2.1197	1.0843	3.6933	2.5135	1.7596		1.7582
H7	2.1446	1.0874	3.0739	2.7233	1.7554	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.994	C1	C2	H6	109.667
C1	C2	H7	111.481	C2	C1	Cl3	117.390
C2	C1	H4	120.997	H5	C2	H6	108.550
H5	C2	H7	107.938	H6	C2	H7	108.114

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

using model chemistry: ROHF/6-311G*

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	-0.230
2	C	-0.613
3	Cl	-0.108
4	H	0.257
5	H	0.238
6	H	0.225
7	H	0.230

	x	y	z	Total
	1.988	0.523	0.351	2.085
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>	76.268
(<r²>)^1/2	8.733

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

using model chemistry: ROHF/6-311G*

States and conformations

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