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	hartrees
Energy at 0K	-538.536819
Energy at 298.15K	-538.540413
HF Energy	-538.536819
Nuclear repulsion energy	94.041384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3042	3.54
2	A'	3118	2991	13.81
3	A'	1494	1434	0.90
4	A'	1457	1398	6.35
5	A'	1263	1212	15.91
6	A'	1113	1068	9.04
7	A'	679	651	98.68
8	A'	572	549	21.31
9	A'	305	293	12.85
10	A"	3282	3149	4.33
11	A"	3184	3055	2.81
12	A"	1259	1208	0.00
13	A"	1070	1026	2.12
14	A"	783	751	2.86
15	A"	212	203	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.829	0.000
C2	0.000	0.869	0.000
Cl3	0.702	-0.840	0.000
H4	-2.003	0.715	0.930
H5	-2.003	0.715	-0.930
H6	0.417	1.331	-0.893
H7	0.417	1.331	0.893

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4600	2.7307	1.0833	1.0833	2.1379	2.1379
C2	1.4600		1.8478	2.2138	2.2138	1.0886	1.0886
Cl3	2.7307	1.8478		3.2557	3.2557	2.3650	2.3650
H4	1.0833	2.2138	3.2557		1.8600	3.0919	2.4974
H5	1.0833	2.2138	3.2557	1.8600		2.4974	3.0919
H6	2.1379	1.0886	2.3650	3.0919	2.4974		1.7864
H7	2.1379	1.0886	2.3650	2.4974	3.0919	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.747	C1	C2	H6	113.235
C1	C2	H7	113.235	C2	C1	H4	120.303
C2	C1	H5	120.303	Cl3	C2	H6	104.306
Cl3	C2	H7	104.306	H4	C1	H5	118.299

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

using model chemistry: PBE1PBE/6-311G**

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	-0.199
2	C	-0.363
3	Cl	-0.126
4	H	0.149
5	H	0.149
6	H	0.195
7	H	0.195

	x	y	z	Total
	-1.088	1.962	0.000	2.243
CHELPG
AIM
ESP

	x	y	z
x	5.447	-1.322	0.000
y	-1.322	5.338	0.000
z	0.000	0.000	3.755

<r²>	74.205
(<r²>)^1/2	8.614

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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