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	hartrees
Energy at 0K	-538.790704
Energy at 298.15K	-538.794303
HF Energy	-538.790704
Nuclear repulsion energy	93.980435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	3.94
2	A'	3123	2988	14.44
3	A'	1500	1435	0.85
4	A'	1463	1400	5.92
5	A'	1267	1213	16.50
6	A'	1111	1063	9.21
7	A'	679	650	96.50
8	A'	567	543	23.97
9	A'	305	292	12.77
10	A"	3287	3144	4.86
11	A"	3189	3051	3.09
12	A"	1263	1209	0.00
13	A"	1072	1026	2.12
14	A"	786	752	2.80
15	A"	215	206	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.833	0.000
C2	0.000	0.870	0.000
Cl3	0.702	-0.842	0.000
H4	-2.003	0.721	0.929
H5	-2.003	0.721	-0.929
H6	0.418	1.330	-0.892
H7	0.418	1.330	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4598	2.7340	1.0818	1.0818	2.1369	2.1369
C2	1.4598		1.8510	2.2127	2.2127	1.0870	1.0870
Cl3	2.7340	1.8510		3.2588	3.2588	2.3657	2.3657
H4	1.0818	2.2127	3.2588		1.8575	3.0895	2.4961
H5	1.0818	2.2127	3.2588	1.8575		2.4961	3.0895
H6	2.1369	1.0870	2.3657	3.0895	2.4961		1.7843
H7	2.1369	1.0870	2.3657	2.4961	3.0895	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.786	C1	C2	H6	113.268
C1	C2	H7	113.268	C2	C1	H4	120.319
C2	C1	H5	120.319	Cl3	C2	H6	104.222
Cl3	C2	H7	104.222	H4	C1	H5	118.298

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

using model chemistry: mPW1PW91/6-311G**

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	-0.196
2	C	-0.357
3	Cl	-0.129
4	H	0.148
5	H	0.148
6	H	0.193
7	H	0.193

	x	y	z	Total
	-1.094	1.974	0.000	2.257
CHELPG
AIM
ESP

	x	y	z
x	5.430	-1.331	0.000
y	-1.331	5.343	0.000
z	0.000	0.000	3.739

<r²>	74.275
(<r²>)^1/2	8.618

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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