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	hartrees
Energy at 0K	-538.809253
Energy at 298.15K	-538.812843
HF Energy	-538.809253
Nuclear repulsion energy	94.299211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3044	3.78
2	A'	3118	2990	11.80
3	A'	1501	1440	0.88
4	A'	1465	1405	4.73
5	A'	1250	1199	11.50
6	A'	1108	1063	8.56
7	A'	674	647	84.98
8	A'	575	552	17.02
9	A'	303	290	12.52
10	A"	3282	3149	4.00
11	A"	3180	3050	1.98
12	A"	1260	1208	0.24
13	A"	1064	1020	0.75
14	A"	784	752	1.64
15	A"	210	202	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.820	0.000
C2	0.000	0.870	0.000
Cl3	0.700	-0.836	0.000
H4	-1.998	0.702	0.927
H5	-1.998	0.702	-0.927
H6	0.415	1.332	-0.890
H7	0.415	1.332	0.890

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4576	2.7193	1.0800	1.0800	2.1351	2.1351
C2	1.4576		1.8436	2.2090	2.2090	1.0854	1.0854
Cl3	2.7193	1.8436		3.2413	3.2413	2.3603	2.3603
H4	1.0800	2.2090	3.2413		1.8542	3.0858	2.4944
H5	1.0800	2.2090	3.2413	1.8542		2.4944	3.0858
H6	2.1351	1.0854	2.3603	3.0858	2.4944		1.7800
H7	2.1351	1.0854	2.3603	2.4944	3.0858	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.376	C1	C2	H6	113.384
C1	C2	H7	113.384	C2	C1	H4	120.304
C2	C1	H5	120.304	Cl3	C2	H6	104.384
Cl3	C2	H7	104.384	H4	C1	H5	118.284

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.218
2	C	-0.081
3	Cl	-0.188
4	H	0.123
5	H	0.123
6	H	0.121
7	H	0.121

	x	y	z	Total
	-0.964	1.804	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	5.996	-1.189	0.000
y	-1.189	5.747	0.000
z	0.000	0.000	4.354

<r²>	73.595
(<r²>)^1/2	8.579

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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