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	hartrees
Energy at 0K	-538.566342
Energy at 298.15K	-538.569947
HF Energy	-538.566342
Nuclear repulsion energy	93.957089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3047	3.63
2	A'	3121	2997	12.19
3	A'	1500	1440	1.22
4	A'	1463	1405	6.08
5	A'	1258	1208	15.36
6	A'	1112	1068	8.73
7	A'	694	666	98.84
8	A'	567	545	23.33
9	A'	304	292	13.86
10	A"	3285	3154	3.72
11	A"	3187	3060	2.29
12	A"	1260	1210	0.04
13	A"	1066	1023	0.96
14	A"	788	757	1.85
15	A"	217	208	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.832	0.000
C2	0.000	0.875	0.000
Cl3	0.700	-0.844	0.000
H4	-1.999	0.715	0.929
H5	-1.999	0.715	-0.929
H6	0.417	1.335	-0.892
H7	0.417	1.335	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4564	2.7305	1.0822	1.0822	2.1349	2.1349
C2	1.4564		1.8558	2.2098	2.2098	1.0873	1.0873
Cl3	2.7305	1.8558		3.2519	3.2519	2.3717	2.3717
H4	1.0822	2.2098	3.2519		1.8574	3.0884	2.4949
H5	1.0822	2.2098	3.2519	1.8574		2.4949	3.0884
H6	2.1349	1.0873	2.3717	3.0884	2.4949		1.7842
H7	2.1349	1.0873	2.3717	2.4949	3.0884	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.471	C1	C2	H6	113.344
C1	C2	H7	113.344	C2	C1	H4	120.316
C2	C1	H5	120.316	Cl3	C2	H6	104.325
Cl3	C2	H7	104.325	H4	C1	H5	118.225

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)

using model chemistry: HSEh1PBE/TZVP

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	-0.243
2	C	-0.206
3	Cl	-0.162
4	H	0.142
5	H	0.142
6	H	0.164
7	H	0.164

	x	y	z	Total
	-0.991	1.874	0.000	2.119
CHELPG
AIM
ESP

	x	y	z
x	5.729	-1.245	0.000
y	-1.245	5.600	0.000
z	0.000	0.000	4.118

<r²>	74.171
(<r²>)^1/2	8.612

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)