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	hartrees
Energy at 0K	-538.503291
Energy at 298.15K	-538.506907
HF Energy	-538.373383
Nuclear repulsion energy	93.684984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3057	4.14
2	A'	3149	2999	12.42
3	A'	1528	1456	0.27
4	A'	1494	1423	4.12
5	A'	1289	1227	23.68
6	A'	1109	1056	10.11
7	A'	686	653	103.35
8	A'	564	537	23.91
9	A'	308	293	14.12
10	A"	3323	3164	4.61
11	A"	3218	3065	2.39
12	A"	1279	1218	0.02
13	A"	1087	1036	1.05
14	A"	796	758	1.43
15	A"	225	214	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.834	0.000
C2	0.000	0.875	0.000
Cl3	0.705	-0.844	0.000
H4	-2.007	0.711	0.928
H5	-2.007	0.711	-0.928
H6	0.412	1.340	-0.892
H7	0.412	1.340	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4664	2.7440	1.0813	1.0813	2.1398	2.1398
C2	1.4664		1.8584	2.2175	2.2175	1.0869	1.0869
Cl3	2.7440	1.8584		3.2615	3.2615	2.3773	2.3773
H4	1.0813	2.2175	3.2615		1.8557	3.0922	2.5004
H5	1.0813	2.2175	3.2615	1.8557		2.5004	3.0922
H6	2.1398	1.0869	2.3773	3.0922	2.5004		1.7836
H7	2.1398	1.0869	2.3773	2.5004	3.0922	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.691	C1	C2	H6	113.033
C1	C2	H7	113.033	C2	C1	H4	120.250
C2	C1	H5	120.250	Cl3	C2	H6	104.577
Cl3	C2	H7	104.577	H4	C1	H5	118.200

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

using model chemistry: B2PLYP/6-31+G**

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	-0.207
2	C	-0.416
3	Cl	-0.077
4	H	0.156
5	H	0.156
6	H	0.194
7	H	0.194

	x	y	z	Total
	-1.025	1.927	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	5.976	-1.239	0.000
y	-1.239	5.868	0.000
z	0.000	0.000	4.339

<r²>	74.898
(<r²>)^1/2	8.654

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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