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	hartrees
Energy at 0K	-538.731440
Energy at 298.15K	-538.734864
HF Energy	-538.731440
Nuclear repulsion energy	92.382782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3139	7.71
2	A	3126	3008	13.67
3	A	3081	2964	17.85
4	A	2999	2885	21.61
5	A	1535	1477	4.69
6	A	1515	1457	11.07
7	A	1463	1407	6.92
8	A	1301	1252	54.33
9	A	1140	1097	4.35
10	A	1051	1011	25.29
11	A	1039	1000	1.68
12	A	665	640	41.55
13	A	383	369	39.51
14	A	313	301	11.85
15	A	156	150	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.618	-0.073
C2	1.681	-0.281	0.010
Cl3	-1.152	-0.127	0.006
H4	0.493	1.668	0.188
H5	1.614	-1.098	-0.717
H6	2.590	0.296	-0.198
H7	1.794	-0.738	1.006

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4853	1.8149	1.0820	2.1440	2.1167	2.1616
C2	1.4853		2.8373	2.2895	1.0958	1.0958	1.1019
Cl3	1.8149	2.8373		2.4410	3.0193	3.7708	3.1704
H4	1.0820	2.2895	2.4410		3.1188	2.5359	2.8550
H5	2.1440	1.0958	3.0193	3.1188		1.7783	1.7696
H6	2.1167	1.0958	3.7708	2.5359	1.7783		1.7756
H7	2.1616	1.1019	3.1704	2.8550	1.7696	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.439	C1	C2	H6	109.254
C1	C2	H7	112.487	C2	C1	Cl3	118.226
C2	C1	H4	125.464	H5	C2	H6	108.464
H5	C2	H7	107.258	H6	C2	H7	107.793

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

using model chemistry: TPSSh/6-31G

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	-0.289
2	C	-0.467
3	Cl	0.000
4	H	0.204
5	H	0.190
6	H	0.178
7	H	0.183

	x	y	z	Total
	2.131	0.487	0.316	2.209
CHELPG
AIM
ESP

	x	y	z
x	6.240	0.576	-0.015
y	0.576	3.916	0.012
z	-0.015	0.012	2.747

<r²>	78.931
(<r²>)^1/2	8.884

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

using model chemistry: TPSSh/6-31G

States and conformations

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