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	hartrees
Energy at 0K	-538.767456
Energy at 298.15K	-538.771031
HF Energy	-538.767456
Nuclear repulsion energy	93.966808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3055	3.12
2	A'	3127	3006	11.96
3	A'	1481	1423	0.55
4	A'	1435	1379	3.91
5	A'	1221	1174	12.05
6	A'	1122	1078	7.91
7	A'	657	632	78.04
8	A'	564	542	24.96
9	A'	297	286	13.28
10	A"	3297	3170	3.20
11	A"	3201	3076	2.08
12	A"	1241	1193	0.19
13	A"	1044	1004	0.72
14	A"	776	746	2.05
15	A"	225	216	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.825	0.000
C2	0.000	0.875	0.000
Cl3	0.700	-0.839	0.000
H4	-2.001	0.694	0.935
H5	-2.001	0.694	-0.935
H6	0.422	1.337	-0.897
H7	0.422	1.337	0.897

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4576	2.7241	1.0895	1.0895	2.1441	2.1441
C2	1.4576		1.8520	2.2157	2.2157	1.0940	1.0940
Cl3	2.7241	1.8520		3.2433	3.2433	2.3708	2.3708
H4	1.0895	2.2157	3.2433		1.8699	3.1049	2.5068
H5	1.0895	2.2157	3.2433	1.8699		2.5068	3.1049
H6	2.1441	1.0940	2.3708	3.1049	2.5068		1.7948
H7	2.1441	1.0940	2.3708	2.5068	3.1049	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.227	C1	C2	H6	113.583
C1	C2	H7	113.583	C2	C1	H4	120.204
C2	C1	H5	120.204	Cl3	C2	H6	104.195
Cl3	C2	H7	104.195	H4	C1	H5	118.211

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

using model chemistry: B1B95/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	-0.042
2	C	-0.098
3	Cl	-0.160
4	H	0.060
5	H	0.060
6	H	0.090
7	H	0.090

	x	y	z	Total
	-0.953	1.797	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	5.366	-1.185	0.000
y	-1.185	4.982	0.000
z	0.000	0.000	3.764

<r²>	73.755
(<r²>)^1/2	8.588

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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