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	hartrees
Energy at 0K	-538.767716
Energy at 298.15K	-538.771298
HF Energy	-538.767716
Nuclear repulsion energy	93.847677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3047	3.02
2	A'	3124	2993	12.46
3	A'	1483	1421	0.68
4	A'	1439	1379	4.20
5	A'	1233	1182	14.05
6	A'	1117	1071	8.38
7	A'	662	635	85.81
8	A'	575	551	16.63
9	A'	303	291	12.53
10	A"	3299	3162	2.74
11	A"	3196	3063	2.16
12	A"	1245	1194	0.16
13	A"	1050	1006	0.75
14	A"	779	747	2.19
15	A"	216	207	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.826	0.000
C2	0.000	0.872	0.000
Cl3	0.703	-0.839	0.000
H4	-2.008	0.699	0.936
H5	-2.008	0.699	-0.936
H6	0.420	1.339	-0.898
H7	0.420	1.339	0.898

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4634	2.7320	1.0906	1.0906	2.1479	2.1479
C2	1.4634		1.8493	2.2219	2.2219	1.0957	1.0957
Cl3	2.7320	1.8493		3.2540	3.2540	2.3722	2.3722
H4	1.0906	2.2219	3.2540		1.8721	3.1091	2.5110
H5	1.0906	2.2219	3.2540	1.8721		2.5110	3.1091
H6	2.1479	1.0957	2.3722	3.1091	2.5110		1.7955
H7	2.1479	1.0957	2.3722	2.5110	3.1091	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.575	C1	C2	H6	113.356
C1	C2	H7	113.356	C2	C1	H4	120.202
C2	C1	H5	120.202	Cl3	C2	H6	104.386
Cl3	C2	H7	104.386	H4	C1	H5	118.248

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.062
2	C	-0.118
3	Cl	-0.162
4	H	0.071
5	H	0.071
6	H	0.100
7	H	0.100

	x	y	z	Total
	-0.975	1.814	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	5.264	-1.143	0.000
y	-1.143	4.943	0.000
z	0.000	0.000	3.744

<r²>	73.992
(<r²>)^1/2	8.602

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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