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	hartrees
Energy at 0K	-538.712930
Energy at 298.15K	-538.716316
HF Energy	-538.712930
Nuclear repulsion energy	93.375533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3127	8.75
2	A	3019	3024	12.46
3	A	2967	2972	16.00
4	A	2874	2879	28.63
5	A	1409	1411	1.70
6	A	1388	1391	6.85
7	A	1344	1346	2.18
8	A	1233	1235	41.39
9	A	1082	1084	5.70
10	A	992	994	20.21
11	A	958	960	0.95
12	A	689	690	31.08
13	A	379	379	23.88
14	A	314	314	9.39
15	A	152	152	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.605	-0.073
C2	1.669	-0.268	0.009
Cl3	-1.132	-0.129	0.006
H4	0.465	1.673	0.185
H5	1.610	-1.118	-0.704
H6	2.578	0.324	-0.223
H7	1.810	-0.712	1.026

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4920	1.7575	1.0986	2.1649	2.1395	2.1813
C2	1.4920		2.8048	2.2915	1.1108	1.1097	1.1185
Cl3	1.7575	2.8048		2.4147	3.0008	3.7450	3.1677
H4	1.0986	2.2915	2.4147		3.1457	2.5400	2.8642
H5	2.1649	1.1108	3.0008	3.1457		1.8027	1.7880
H6	2.1395	1.1097	3.7450	2.5400	1.8027		1.7955
H7	2.1813	1.1185	3.1677	2.8642	1.7880	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.729	C1	C2	H6	109.771
C1	C2	H7	112.565	C2	C1	Cl3	119.119
C2	C1	H4	123.679	H5	C2	H6	108.555
H5	C2	H7	106.656	H6	C2	H7	107.372

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

using model chemistry: BLYP/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	-0.131
2	C	0.062
3	Cl	-0.061
4	H	0.039
5	H	0.033
6	H	0.026
7	H	0.033

	x	y	z	Total
	1.405	0.262	0.254	1.452
CHELPG
AIM
ESP

	x	y	z
x	6.760	0.358	0.018
y	0.358	4.491	0.013
z	0.018	0.013	3.315

<r²>	77.588
(<r²>)^1/2	8.808

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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