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	hartrees
Energy at 0K	-537.571806
Energy at 298.15K	-537.575514
HF Energy	-537.571806
Nuclear repulsion energy	94.802876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3025	9.63
2	A	3235	2926	18.03
3	A	3202	2896	21.87
4	A	3136	2837	22.17
5	A	1600	1448	2.70
6	A	1588	1436	8.30
7	A	1534	1388	3.48
8	A	1398	1265	44.96
9	A	1179	1067	0.81
10	A	1105	1000	12.60
11	A	1092	988	6.36
12	A	756	684	33.05
13	A	516	467	22.28
14	A	352	318	1.85
15	A	187	169	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.609	-0.092
C2	1.648	-0.270	0.012
Cl3	-1.113	-0.129	0.007
H4	0.460	1.629	0.232
H5	1.589	-1.090	-0.691
H6	2.541	0.306	-0.199
H7	1.745	-0.691	1.010

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4894	1.7314	1.0707	2.1312	2.1157	2.1402
C2	1.4894		2.7653	2.2509	1.0824	1.0830	1.0872
Cl3	1.7314	2.7653		2.3697	2.9518	3.6860	3.0808
H4	1.0707	2.2509	2.3697		3.0857	2.5039	2.7645
H5	2.1312	1.0824	2.9518	3.0857		1.7601	1.7537
H6	2.1157	1.0830	3.6860	2.5039	1.7601		1.7578
H7	2.1402	1.0872	3.0808	2.7645	1.7537	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.933	C1	C2	H6	109.653
C1	C2	H7	111.375	C2	C1	Cl3	118.122
C2	C1	H4	122.253	H5	C2	H6	108.746
H5	C2	H7	107.862	H6	C2	H7	108.185

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

using model chemistry: HF/daug-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	-0.939
2	C	-0.807
3	Cl	-0.364
4	H	0.632
5	H	0.454
6	H	0.599
7	H	0.424

	x	y	z	Total
	1.808	0.492	0.258	1.891
CHELPG
AIM
ESP

	x	y	z
x	6.890	0.255	-0.023
y	0.255	5.335	-0.026
z	-0.023	-0.026	4.758

<r²>	75.897
(<r²>)^1/2	8.712

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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