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	hartrees
Energy at 0K	-538.783322
Energy at 298.15K	-538.786803
HF Energy	-538.783322
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3104	5.24
2	A	3134	2996	11.32
3	A	3080	2945	13.37
4	A	3007	2875	18.93
5	A	1496	1430	3.73
6	A	1473	1408	9.07
7	A	1421	1358	6.48
8	A	1291	1234	40.20
9	A	1127	1078	3.85
10	A	1046	1000	17.78
11	A	1015	971	0.63
12	A	746	713	25.52
13	A	370	353	12.44
14	A	310	296	21.18
15	A	177	169	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.596	-0.052
C2	1.645	-0.263	0.007
Cl3	-1.111	-0.128	0.004
H4	0.452	1.658	0.130
H5	1.603	-1.058	-0.741
H6	2.539	0.334	-0.174
H7	1.757	-0.747	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4779	1.7164	1.0778	2.1332	2.1142	2.1448
C2	1.4779		2.7597	2.2651	1.0919	1.0896	1.0964
Cl3	1.7164	2.7597		2.3765	2.9639	3.6831	3.0932
H4	1.0778	2.2651	2.3765		3.0754	2.4900	2.8663
H5	2.1332	1.0919	2.9639	3.0754		1.7703	1.7602
H6	2.1142	1.0896	3.6831	2.4900	1.7703		1.7669
H7	2.1448	1.0964	3.0932	2.8663	1.7602	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.331	C1	C2	H6	109.937
C1	C2	H7	112.001	C2	C1	Cl3	119.344
C2	C1	H4	124.082	H5	C2	H6	108.482
H5	C2	H7	107.093	H6	C2	H7	107.849

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

using model chemistry: wB97X-D/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	-0.143
2	C	-0.220
3	Cl	-0.082
4	H	0.147
5	H	0.104
6	H	0.094
7	H	0.101

	x	y	z	Total
	1.543	0.360	0.182	1.595
CHELPG
AIM
ESP

	x	y	z
x	6.857	0.322	0.001
y	0.322	4.908	-0.019
z	0.001	-0.019	4.010

<r²>	75.462
(<r²>)^1/2	8.687

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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