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	hartrees
Energy at 0K	-538.719614
Energy at 298.15K	-538.723253
HF Energy	-538.719614
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3186	3.88
2	A'	3126	3126	12.14
3	A'	1510	1510	0.59
4	A'	1471	1471	3.39
5	A'	1267	1267	16.27
6	A'	1103	1103	8.40
7	A'	671	671	96.97
8	A'	599	599	9.30
9	A'	308	308	11.28
10	A"	3302	3302	4.21
11	A"	3195	3195	2.42
12	A"	1265	1265	0.20
13	A"	1075	1075	0.72
14	A"	795	795	1.48
15	A"	234	234	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.817	0.000
C2	0.000	0.871	0.000
Cl3	0.704	-0.834	0.000
H4	-2.003	0.690	0.931
H5	-2.003	0.690	-0.931
H6	0.414	1.337	-0.893
H7	0.414	1.337	0.893

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4653	2.7255	1.0832	1.0832	2.1438	2.1438
C2	1.4653		1.8445	2.2163	2.2163	1.0890	1.0890
Cl3	2.7255	1.8445		3.2428	3.2428	2.3652	2.3652
H4	1.0832	2.2163	3.2428		1.8618	3.0965	2.5028
H5	1.0832	2.2163	3.2428	1.8618		2.5028	3.0965
H6	2.1438	1.0890	2.3652	3.0965	2.5028		1.7856
H7	2.1438	1.0890	2.3652	2.5028	3.0965	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.342	C1	C2	H6	113.309
C1	C2	H7	113.309	C2	C1	H4	120.095
C2	C1	H5	120.095	Cl3	C2	H6	104.509
Cl3	C2	H7	104.509	H4	C1	H5	118.502

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.287
2	C	-0.217
3	Cl	-0.188
4	H	0.166
5	H	0.166
6	H	0.180
7	H	0.180

	x	y	z	Total
	-1.038	1.888	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	5.563	-1.055	0.000
y	-1.055	5.153	0.000
z	0.000	0.000	4.207

<r²>	73.596
(<r²>)^1/2	8.579

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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