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	hartrees
Energy at 0K	-538.728374
Energy at 298.15K	-538.731770
HF Energy	-538.728374
Nuclear repulsion energy	94.782735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3110	6.77
2	A	3115	3000	10.90
3	A	3061	2948	14.79
4	A	2986	2876	21.48
5	A	1475	1420	3.66
6	A	1455	1401	10.30
7	A	1402	1351	8.66
8	A	1300	1252	39.76
9	A	1126	1084	4.93
10	A	1040	1002	24.78
11	A	993	956	0.78
12	A	734	707	30.48
13	A	366	353	13.85
14	A	298	287	27.08
15	A	144	138	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.595	-0.057
C2	1.650	-0.263	0.007
Cl3	-1.115	-0.128	0.005
H4	0.449	1.658	0.142
H5	1.608	-1.068	-0.735
H6	2.544	0.336	-0.184
H7	1.769	-0.739	0.992

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4782	1.7240	1.0810	2.1381	2.1150	2.1508
C2	1.4782		2.7682	2.2699	1.0952	1.0932	1.1004
Cl3	1.7240	2.7682		2.3783	2.9742	3.6930	3.1094
H4	1.0810	2.2699	2.3783		3.0892	2.4982	2.8659
H5	2.1381	1.0952	2.9742	3.0892		1.7749	1.7654
H6	2.1150	1.0932	3.6930	2.4982	1.7749		1.7717
H7	2.1508	1.1004	3.1094	2.8659	1.7654	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.511	C1	C2	H6	109.772
C1	C2	H7	112.217	C2	C1	Cl3	119.446
C2	C1	H4	124.256	H5	C2	H6	108.403
H5	C2	H7	107.040	H6	C2	H7	107.737

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

using model chemistry: B3PW91/6-311G**

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	-0.267
2	C	-0.304
3	Cl	-0.044
4	H	0.181
5	H	0.150
6	H	0.138
7	H	0.145

	x	y	z	Total
	1.646	0.347	0.223	1.697
CHELPG
AIM
ESP

	x	y	z
x	6.582	0.450	-0.004
y	0.450	4.398	-0.019
z	-0.004	-0.019	3.321

<r²>	76.012
(<r²>)^1/2	8.719