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	hartrees
Energy at 0K	-538.488490
Energy at 298.15K	-538.492084
HF Energy	-538.488490
Nuclear repulsion energy	94.015207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3046	3.89
2	A'	3138	2982	13.26
3	A'	1523	1448	0.88
4	A'	1483	1410	4.20
5	A'	1282	1218	17.65
6	A'	1120	1065	8.97
7	A'	673	639	104.92
8	A'	583	554	14.12
9	A'	307	291	13.52
10	A"	3314	3149	5.12
11	A"	3204	3045	2.98
12	A"	1276	1212	0.08
13	A"	1083	1029	1.04
14	A"	789	750	2.67
15	A"	219	208	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.827	0.000
C2	0.000	0.867	0.000
Cl3	0.704	-0.838	0.000
H4	-2.007	0.700	0.930
H5	-2.007	0.700	-0.930
H6	0.414	1.338	-0.892
H7	0.414	1.338	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4640	2.7327	1.0846	1.0846	2.1409	2.1409
C2	1.4640		1.8438	2.2182	2.2182	1.0909	1.0909
Cl3	2.7327	1.8438		3.2522	3.2522	2.3692	2.3692
H4	1.0846	2.2182	3.2522		1.8602	3.0968	2.5041
H5	1.0846	2.2182	3.2522	1.8602		2.5041	3.0968
H6	2.1409	1.0909	2.3692	3.0968	2.5041		1.7848
H7	2.1409	1.0909	2.3692	2.5041	3.0968	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.886	C1	C2	H6	113.038
C1	C2	H7	113.038	C2	C1	H4	120.264
C2	C1	H5	120.264	Cl3	C2	H6	104.734
Cl3	C2	H7	104.734	H4	C1	H5	118.075

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

using model chemistry: PBE1PBE/6-31G*

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	-0.304
2	C	-0.456
3	Cl	-0.094
4	H	0.195
5	H	0.195
6	H	0.232
7	H	0.232

	x	y	z	Total
	-1.074	1.930	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	5.070	-1.115	0.000
y	-1.115	4.691	0.000
z	0.000	0.000	3.685

<r²>	73.894
(<r²>)^1/2	8.596

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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