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	hartrees
Energy at 0K	-532.819714
Energy at 298.15K	-532.823130
HF Energy	-532.819714
Nuclear repulsion energy	91.757385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3398	0.31
2	A	3352	3352	0.19
3	A	3346	3346	2.25
4	A	3202	3202	0.09
5	A	1627	1627	2.70
6	A	1611	1611	5.05
7	A	1520	1520	1.96
8	A	1351	1351	52.68
9	A	1156	1156	7.90
10	A	1082	1082	9.55
11	A	1067	1067	13.38
12	A	757	757	22.49
13	A	536	536	16.01
14	A	321	321	1.84
15	A	152	152	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.634	-0.119
C2	1.692	-0.285	0.016
Cl3	-1.152	-0.130	0.009
H4	0.502	1.658	0.309
H5	1.600	-1.160	-0.657
H6	2.608	0.280	-0.250
H7	1.811	-0.664	1.057

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5235	1.8108	1.1095	2.1802	2.1564	2.1971
C2	1.5235		2.8478	2.2972	1.1079	1.1090	1.1133
Cl3	1.8108	2.8478		2.4535	3.0130	3.7908	3.1873
H4	1.1095	2.2972	2.4535		3.1748	2.5782	2.7683
H5	2.1802	1.1079	3.0130	3.1748		1.8040	1.7967
H6	2.1564	1.1090	3.7908	2.5782	1.8040		1.7985
H7	2.1971	1.1133	3.1873	2.7683	1.7967	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.904	C1	C2	H6	108.982
C1	C2	H7	111.925	C2	C1	Cl3	117.054
C2	C1	H4	120.684	H5	C2	H6	108.923
H5	C2	H7	107.971	H6	C2	H7	108.052

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

using model chemistry: B97D3/STO-3G

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	-0.009
2	C	-0.220
3	Cl	-0.140
4	H	0.092
5	H	0.094
6	H	0.091
7	H	0.091

	x	y	z	Total
	2.003	0.488	0.283	2.081
CHELPG
AIM
ESP

	x	y	z
x	3.570	0.455	-0.035
y	0.455	1.962	0.053
z	-0.035	0.053	1.231

<r²>	78.441
(<r²>)^1/2	8.857

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

using model chemistry: B97D3/STO-3G

States and conformations

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