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	hartrees
Energy at 0K	-538.757155
Energy at 298.15K	-538.760511
HF Energy	-538.757155
Nuclear repulsion energy	94.100227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3164	9.31
2	A	3058	3058	14.92
3	A	3000	3000	18.16
4	A	2919	2919	30.17
5	A	1423	1423	2.47
6	A	1400	1400	7.42
7	A	1353	1353	5.18
8	A	1257	1257	40.45
9	A	1098	1098	5.37
10	A	1003	1003	18.12
11	A	961	961	0.33
12	A	703	703	29.69
13	A	364	364	12.05
14	A	294	294	18.69
15	A	144	144	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.602	-0.065
C2	1.657	-0.267	0.008
Cl3	-1.122	-0.129	0.005
H4	0.456	1.670	0.163
H5	1.615	-1.077	-0.741
H6	2.561	0.337	-0.176
H7	1.768	-0.750	1.002

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4855	1.7401	1.0919	2.1505	2.1249	2.1659
C2	1.4855		2.7830	2.2849	1.1043	1.1026	1.1102
Cl3	1.7401	2.7830		2.3984	2.9920	3.7168	3.1199
H4	1.0919	2.2849	2.3984		3.1162	2.5140	2.8781
H5	2.1505	1.1043	2.9920	3.1162		1.7930	1.7799
H6	2.1249	1.1026	3.7168	2.5140	1.7930		1.7882
H7	2.1659	1.1102	3.1199	2.8781	1.7799	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.427	C1	C2	H6	109.490
C1	C2	H7	112.305	C2	C1	Cl3	119.053
C2	C1	H4	124.166	H5	C2	H6	108.671
H5	C2	H7	106.983	H6	C2	H7	107.824

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.201
2	C	0.729
3	Cl	-0.143
4	H	-0.396
5	H	-0.118
6	H	-0.171
7	H	-0.102

	x	y	z	Total
	1.561	0.336	0.209	1.611
CHELPG
AIM
ESP

	x	y	z
x	7.969	0.188	0.011
y	0.188	5.913	-0.087
z	0.011	-0.087	5.181

<r²>	76.811
(<r²>)^1/2	8.764

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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