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	hartrees
Energy at 0K	-538.795771
Energy at 298.15K	-538.799382
HF Energy	-538.795771
Nuclear repulsion energy	93.946042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3032	3.78
2	A'	3127	2983	12.24
3	A'	1505	1436	1.17
4	A'	1468	1401	5.71
5	A'	1263	1205	15.88
6	A'	1111	1060	8.84
7	A'	692	660	98.35
8	A'	569	543	23.12
9	A'	305	291	13.59
10	A"	3289	3138	3.86
11	A"	3193	3046	2.35
12	A"	1264	1206	0.04
13	A"	1069	1020	0.93
14	A"	790	754	1.82
15	A"	219	209	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.834	0.000
C2	0.000	0.874	0.000
Cl3	0.700	-0.845	0.000
H4	-1.999	0.719	0.928
H5	-1.999	0.719	-0.928
H6	0.417	1.334	-0.891
H7	0.417	1.334	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4569	2.7328	1.0811	1.0811	2.1341	2.1341
C2	1.4569		1.8561	2.2094	2.2094	1.0860	1.0860
Cl3	2.7328	1.8561		3.2544	3.2544	2.3707	2.3707
H4	1.0811	2.2094	3.2544		1.8555	3.0864	2.4938
H5	1.0811	2.2094	3.2544	1.8555		2.4938	3.0864
H6	2.1341	1.0860	2.3707	3.0864	2.4938		1.7822
H7	2.1341	1.0860	2.3707	2.4938	3.0864	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.578	C1	C2	H6	113.317
C1	C2	H7	113.317	C2	C1	H4	120.323
C2	C1	H5	120.323	Cl3	C2	H6	104.296
Cl3	C2	H7	104.296	H4	C1	H5	118.229

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

using model chemistry: mPW1PW91/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	-0.238
2	C	-0.193
3	Cl	-0.167
4	H	0.139
5	H	0.139
6	H	0.160
7	H	0.160

	x	y	z	Total
	-0.999	1.887	0.000	2.135
CHELPG
AIM
ESP

	x	y	z
x	5.680	-1.244	0.000
y	-1.244	5.577	0.000
z	0.000	0.000	4.090

<r²>	74.173
(<r²>)^1/2	8.612

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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