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	hartrees
Energy at 0K	-536.049064
Energy at 298.15K	-536.052646
HF Energy	-536.049064
Nuclear repulsion energy	90.821031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3057	1.44
2	A'	3161	3038	3.79
3	A'	1541	1482	1.34
4	A'	1503	1445	10.18
5	A'	1206	1159	2.43
6	A'	1123	1079	5.51
7	A'	740	711	73.53
8	A'	378	364	41.90
9	A'	285	274	14.49
10	A"	3291	3164	2.58
11	A"	3239	3113	0.03
12	A"	1279	1229	0.08
13	A"	1036	996	0.15
14	A"	814	782	5.32
15	A"	324	311	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.433	0.909	0.000
C2	0.000	0.984	0.000
Cl3	0.684	-0.922	0.000
H4	-1.976	0.798	0.932
H5	-1.976	0.798	-0.932
H6	0.464	1.361	-0.909
H7	0.464	1.361	0.909

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4353	2.7996	1.0841	1.0841	2.1512	2.1512
C2	1.4353		2.0258	2.1929	2.1929	1.0875	1.0875
Cl3	2.7996	2.0258		3.3019	3.3019	2.4676	2.4676
H4	1.0841	2.1929	3.3019		1.8633	3.1076	2.5041
H5	1.0841	2.1929	3.3019	1.8633		2.5041	3.1076
H6	2.1512	1.0875	2.4676	3.1076	2.5041		1.8176
H7	2.1512	1.0875	2.4676	2.5041	3.1076	1.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	106.730	C1	C2	H6	116.344
C1	C2	H7	116.344	C2	C1	H4	120.371
C2	C1	H5	120.371	Cl3	C2	H6	100.494
Cl3	C2	H7	100.494	H4	C1	H5	118.486

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

using model chemistry: B3PW91/3-21G

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	-0.335
2	C	-0.575
3	Cl	-0.141
4	H	0.241
5	H	0.241
6	H	0.285
7	H	0.285

	x	y	z	Total
	-1.457	2.648	0.000	3.023
CHELPG
AIM
ESP

	x	y	z
x	5.142	-1.730	0.000
y	-1.730	5.115	0.000
z	0.000	0.000	3.120

<r²>	78.018
(<r²>)^1/2	8.833

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

using model chemistry: B3PW91/3-21G

States and conformations

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