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	hartrees
Energy at 0K	-538.529202
Energy at 298.15K	-538.532618
HF Energy	-538.529202
Nuclear repulsion energy	94.801654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3121	4.53
2	A	3143	3022	8.94
3	A	3088	2969	11.24
4	A	3007	2891	18.83
5	A	1447	1391	3.21
6	A	1425	1370	9.73
7	A	1381	1328	11.10
8	A	1289	1239	38.44
9	A	1135	1091	4.39
10	A	1031	992	18.03
11	A	977	939	0.43
12	A	748	720	24.97
13	A	370	356	12.26
14	A	302	290	19.13
15	A	149	143	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.599	-0.062
C2	1.645	-0.265	0.008
Cl3	-1.112	-0.129	0.005
H4	0.450	1.665	0.154
H5	1.600	-1.072	-0.739
H6	2.546	0.334	-0.177
H7	1.754	-0.744	0.998

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4785	1.7225	1.0880	2.1396	2.1184	2.1528
C2	1.4785		2.7608	2.2753	1.0999	1.0982	1.1051
Cl3	1.7225	2.7608		2.3835	2.9666	3.6922	3.0951
H4	1.0880	2.2753	2.3835		3.1003	2.5050	2.8667
H5	2.1396	1.0999	2.9666	3.1003		1.7854	1.7738
H6	2.1184	1.0982	3.6922	2.5050	1.7854		1.7813
H7	2.1528	1.1051	3.0951	2.8667	1.7738	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.312	C1	C2	H6	109.712
C1	C2	H7	112.055	C2	C1	Cl3	118.993
C2	C1	H4	124.170	H5	C2	H6	108.630
H5	C2	H7	107.108	H6	C2	H7	107.889

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

using model chemistry: PBE1PBE/aug-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	0.098
2	C	0.524
3	Cl	-0.157
4	H	-0.293
5	H	-0.044
6	H	-0.102
7	H	-0.026

	x	y	z	Total
	1.587	0.360	0.205	1.640
CHELPG
AIM
ESP

	x	y	z
x	7.522	0.199	0.005
y	0.199	5.665	-0.068
z	0.005	-0.068	4.970

<r²>	75.845
(<r²>)^1/2	8.709

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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