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	hartrees
Energy at 0K	-536.209136
Energy at 298.15K	-536.212475
HF Energy	-536.209136
Nuclear repulsion energy	93.960261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3184	8.14
2	A	3063	3063	12.14
3	A	3012	3012	15.85
4	A	2938	2938	20.47
5	A	1521	1521	4.15
6	A	1502	1502	10.35
7	A	1433	1433	7.28
8	A	1294	1294	35.91
9	A	1099	1099	3.80
10	A	1029	1029	21.42
11	A	1021	1021	9.86
12	A	680	680	33.54
13	A	362	362	11.94
14	A	291	291	38.44
15	A	138	138	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.609	-0.061
C2	1.661	-0.271	0.008
Cl3	-1.123	-0.129	0.005
H4	0.468	1.673	0.154
H5	1.601	-1.082	-0.736
H6	2.564	0.326	-0.190
H7	1.772	-0.744	1.003

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4940	1.7433	1.0858	2.1511	2.1321	2.1672
C2	1.4940		2.7876	2.2850	1.1019	1.1003	1.1074
Cl3	1.7433	2.7876		2.4089	2.9799	3.7204	3.1240
H4	1.0858	2.2850	2.4089		3.1085	2.5153	2.8750
H5	2.1511	1.1019	2.9799	3.1085		1.7902	1.7792
H6	2.1321	1.1003	3.7204	2.5153	1.7902		1.7868
H7	2.1672	1.1074	3.1240	2.8750	1.7792	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.025	C1	C2	H6	109.608
C1	C2	H7	111.981	C2	C1	Cl3	118.677
C2	C1	H4	123.919	H5	C2	H6	108.768
H5	C2	H7	107.282	H6	C2	H7	108.066

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

using model chemistry: B97D3/3-21G*

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	-0.295
2	C	-0.623
3	Cl	0.007
4	H	0.235
5	H	0.231
6	H	0.222
7	H	0.224

	x	y	z	Total
	1.571	0.335	0.267	1.628
CHELPG
AIM
ESP

	x	y	z
x	6.063	0.427	0.007
y	0.427	3.971	0.014
z	0.007	0.014	2.824

<r²>	76.671
(<r²>)^1/2	8.756

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

using model chemistry: B97D3/3-21G*

States and conformations

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