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	hartrees
Energy at 0K	-538.838692
Energy at 298.15K	-538.842121
HF Energy	-538.838692
Nuclear repulsion energy	94.740346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3093	6.13
2	A	3094	2987	12.49
3	A	3047	2941	14.20
4	A	2971	2868	23.87
5	A	1490	1438	2.73
6	A	1470	1419	7.84
7	A	1410	1361	3.71
8	A	1293	1248	40.32
9	A	1113	1074	3.91
10	A	1031	995	18.67
11	A	1000	965	0.61
12	A	721	696	28.06
13	A	377	364	20.56
14	A	311	300	10.36
15	A	149	144	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.599	-0.066
C2	1.650	-0.265	0.008
Cl3	-1.115	-0.128	0.006
H4	0.451	1.655	0.166
H5	1.596	-1.084	-0.714
H6	2.542	0.328	-0.202
H7	1.773	-0.717	1.003

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4821	1.7259	1.0805	2.1374	2.1158	2.1515
C2	1.4821		2.7682	2.2688	1.0931	1.0921	1.0991
Cl3	1.7259	2.7682		2.3786	2.9626	3.6915	3.1110
H4	1.0805	2.2688	2.3786		3.0956	2.5036	2.8412
H5	2.1374	1.0931	2.9626	3.0956		1.7755	1.7642
H6	2.1158	1.0921	3.6915	2.5036	1.7755		1.7709
H7	2.1515	1.0991	3.1110	2.8412	1.7642	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.306	C1	C2	H6	109.628
C1	C2	H7	112.074	C2	C1	Cl3	119.096
C2	C1	H4	123.840	H5	C2	H6	108.684
H5	C2	H7	107.180	H6	C2	H7	107.837

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.261
2	C	-0.206
3	Cl	-0.197
4	H	0.233
5	H	0.154
6	H	0.128
7	H	0.150

	x	y	z	Total
	1.571	0.355	0.214	1.624
CHELPG
AIM
ESP

	x	y	z
x	7.722	0.197	0.005
y	0.197	5.784	-0.071
z	0.005	-0.071	5.077

<r²>	75.974
(<r²>)^1/2	8.716

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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