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	hartrees
Energy at 0K	-538.607827
Energy at 298.15K	-538.611289
HF Energy	-538.437181
Nuclear repulsion energy	95.000357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3115	4.62
2	A	3126	3004	10.47
3	A	3077	2957	11.71
4	A	3003	2886	18.98
5	A	1495	1437	3.04
6	A	1478	1420	8.60
7	A	1420	1365	5.08
8	A	1309	1258	39.57
9	A	1125	1081	3.64
10	A	1046	1006	17.28
11	A	1012	972	0.70
12	A	735	706	26.14
13	A	381	366	18.31
14	A	318	305	12.57
15	A	154	148	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.600	-0.065
C2	1.645	-0.265	0.008
Cl3	-1.111	-0.128	0.005
H4	0.453	1.652	0.162
H5	1.594	-1.073	-0.723
H6	2.539	0.325	-0.185
H7	1.755	-0.729	0.995

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4798	1.7209	1.0767	2.1326	2.1143	2.1449
C2	1.4798		2.7593	2.2631	1.0904	1.0889	1.0958
Cl3	1.7209	2.7593		2.3752	2.9565	3.6834	3.0906
H4	1.0767	2.2631	2.3752		3.0842	2.4974	2.8390
H5	2.1326	1.0904	2.9565	3.0842		1.7704	1.7589
H6	2.1143	1.0889	3.6834	2.4974	1.7704		1.7663
H7	2.1449	1.0958	3.0906	2.8390	1.7589	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.246	C1	C2	H6	109.859
C1	C2	H7	111.913	C2	C1	Cl3	118.911
C2	C1	H4	123.804	H5	C2	H6	108.660
H5	C2	H7	107.134	H6	C2	H7	107.897

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

using model chemistry: B2PLYP/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	-0.380
2	C	-0.631
3	Cl	-0.136
4	H	0.358
5	H	0.278
6	H	0.245
7	H	0.266

	x	y	z	Total
	1.527	0.348	0.215	1.581
CHELPG
AIM
ESP

	x	y	z
x	7.576	0.221	-0.005
y	0.221	5.731	-0.069
z	-0.005	-0.069	5.060

<r²>	75.779
(<r²>)^1/2	8.705

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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