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	hartrees
Energy at 0K	-538.822618
Energy at 298.15K	-538.826081
HF Energy	-538.822618
Nuclear repulsion energy	94.363267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3095	8.08
2	A	3101	2988	13.79
3	A	3055	2944	15.78
4	A	2975	2867	23.94
5	A	1494	1440	2.61
6	A	1476	1422	9.42
7	A	1416	1365	4.58
8	A	1298	1251	43.24
9	A	1115	1074	3.98
10	A	1033	995	24.35
11	A	1004	967	0.64
12	A	714	688	34.95
13	A	391	376	27.53
14	A	317	305	9.85
15	A	160	154	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.457	0.602	-0.071
C2	1.654	-0.268	0.009
Cl3	-1.120	-0.128	0.006
H4	0.459	1.654	0.179
H5	1.599	-1.089	-0.711
H6	2.549	0.322	-0.202
H7	1.774	-0.716	1.007

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4822	1.7401	1.0814	2.1387	2.1149	2.1530
C2	1.4822		2.7781	2.2698	1.0937	1.0931	1.1000
Cl3	1.7401	2.7781		2.3879	2.9719	3.7031	3.1188
H4	1.0814	2.2698	2.3879		3.1012	2.5074	2.8341
H5	2.1387	1.0937	2.9719	3.1012		1.7761	1.7667
H6	2.1149	1.0931	3.7031	2.5074	1.7761		1.7723
H7	2.1530	1.1000	3.1188	2.8341	1.7667	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.353	C1	C2	H6	109.486
C1	C2	H7	112.127	C2	C1	Cl3	118.900
C2	C1	H4	123.845	H5	C2	H6	108.622
H5	C2	H7	107.286	H6	C2	H7	107.835

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

using model chemistry: TPSSh/TZVP

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	-0.151
2	C	-0.283
3	Cl	-0.093
4	H	0.162
5	H	0.127
6	H	0.115
7	H	0.122

	x	y	z	Total
	1.617	0.336	0.278	1.675
CHELPG
AIM
ESP

	x	y	z
x	6.687	0.404	0.007
y	0.404	4.697	-0.040
z	0.007	-0.040	3.858

<r²>	76.369
(<r²>)^1/2	8.739

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

using model chemistry: TPSSh/TZVP

States and conformations

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