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	hartrees
Energy at 0K	-532.600057
Energy at 298.15K	-532.603532
HF Energy	-532.600057
Nuclear repulsion energy	92.651340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3114	1.07
2	A	3484	3077	0.25
3	A	3477	3071	1.11
4	A	3331	2941	0.21
5	A	1672	1476	3.55
6	A	1657	1463	6.50
7	A	1568	1384	4.26
8	A	1400	1236	55.78
9	A	1204	1064	6.66
10	A	1121	990	18.60
11	A	1103	974	5.83
12	A	805	711	20.42
13	A	537	474	15.60
14	A	329	291	1.90
15	A	154	136	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.624	-0.111
C2	1.679	-0.281	0.015
Cl3	-1.141	-0.129	0.009
H4	0.496	1.651	0.283
H5	1.587	-1.151	-0.650
H6	2.584	0.282	-0.259
H7	1.807	-0.652	1.047

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5117	1.7871	1.1002	2.1629	2.1413	2.1777
C2	1.5117		2.8246	2.2815	1.0991	1.0998	1.1037
Cl3	1.7871	2.8246		2.4340	2.9868	3.7569	3.1690
H4	1.1002	2.2815	2.4340		3.1486	2.5550	2.7579
H5	2.1629	1.0991	2.9868	3.1486		1.7885	1.7821
H6	2.1413	1.0998	3.7569	2.5550	1.7885		1.7836
H7	2.1777	1.1037	3.1690	2.7579	1.7821	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.891	C1	C2	H6	109.141
C1	C2	H7	111.796	C2	C1	Cl3	117.555
C2	C1	H4	120.927	H5	C2	H6	108.849
H5	C2	H7	108.001	H6	C2	H7	108.078

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.019
2	C	-0.242
3	Cl	-0.136
4	H	0.100
5	H	0.101
6	H	0.098
7	H	0.098

	x	y	z	Total
	2.010	0.523	0.261	2.093
CHELPG
AIM
ESP

	x	y	z
x	3.299	0.441	-0.030
y	0.441	1.875	0.055
z	-0.030	0.055	1.178

<r²>	77.312
(<r²>)^1/2	8.793

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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