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	hartrees
Energy at 0K	-538.691470
Energy at 298.15K	-538.694879
HF Energy	-538.691470
Nuclear repulsion energy	94.937032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3109	5.43
2	A	3127	3006	9.11
3	A	3077	2958	11.96
4	A	2996	2881	18.17
5	A	1474	1417	2.58
6	A	1454	1398	7.77
7	A	1398	1344	5.13
8	A	1292	1243	40.63
9	A	1125	1082	5.13
10	A	1036	996	19.59
11	A	993	955	0.80
12	A	742	714	25.03
13	A	374	359	15.83
14	A	310	298	14.39
15	A	141	136	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.596	-0.061
C2	1.647	-0.263	0.008
Cl3	-1.112	-0.129	0.005
H4	0.448	1.657	0.153
H5	1.591	-1.089	-0.709
H6	2.540	0.331	-0.216
H7	1.785	-0.710	1.004

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4807	1.7165	1.0824	2.1397	2.1192	2.1546
C2	1.4807		2.7627	2.2679	1.0956	1.0944	1.1012
Cl3	1.7165	2.7627		2.3754	2.9566	3.6870	3.1192
H4	1.0824	2.2679	2.3754		3.0970	2.5039	2.8484
H5	2.1397	1.0956	2.9566	3.0970		1.7774	1.7656
H6	2.1192	1.0944	3.6870	2.5039	1.7774		1.7723
H7	2.1546	1.1012	3.1192	2.8484	1.7656	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.430	C1	C2	H6	109.849
C1	C2	H7	112.291	C2	C1	Cl3	119.373
C2	C1	H4	123.715	H5	C2	H6	108.496
H5	C2	H7	106.968	H6	C2	H7	107.642

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.103
2	C	-0.452
3	Cl	-0.103
4	H	0.168
5	H	0.168
6	H	0.159
7	H	0.163

	x	y	z	Total
	1.548	0.372	0.194	1.604
CHELPG
AIM
ESP

	x	y	z
x	6.481	0.306	0.009
y	0.306	4.575	0.007
z	0.009	0.007	3.662

<r²>	75.414
(<r²>)^1/2	8.684

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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