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	hartrees
Energy at 0K	-532.813996
Energy at 298.15K	-532.817431
HF Energy	-532.813996
Nuclear repulsion energy	91.407603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3324	3.85
2	A'	3270	3270	0.27
3	A'	1590	1590	0.62
4	A'	1543	1543	0.20
5	A'	1278	1278	5.13
6	A'	1130	1130	6.52
7	A'	635	635	51.46
8	A'	581	581	6.27
9	A'	298	298	10.06
10	A"	3498	3498	0.01
11	A"	3399	3399	0.00
12	A"	1304	1304	0.71
13	A"	1087	1087	0.00
14	A"	804	804	1.35
15	A"	282	282	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.488	0.873	0.000
C2	0.000	0.908	0.000
Cl3	0.714	-0.876	0.000
H4	-2.035	0.731	0.946
H5	-2.035	0.731	-0.946
H6	0.431	1.370	-0.914
H7	0.431	1.370	0.914

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4884	2.8117	1.1023	1.1023	2.1829	2.1829
C2	1.4884		1.9210	2.2515	2.2515	1.1112	1.1112
Cl3	2.8117	1.9210		3.3217	3.3217	2.4405	2.4405
H4	1.1023	2.2515	3.3217		1.8922	3.1548	2.5482
H5	1.1023	2.2515	3.3217	1.8922		2.5482	3.1548
H6	2.1829	1.1112	2.4405	3.1548	2.5482		1.8283
H7	2.1829	1.1112	2.4405	2.5482	3.1548	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.477	C1	C2	H6	113.429
C1	C2	H7	113.429	C2	C1	H4	119.969
C2	C1	H5	119.969	Cl3	C2	H6	103.978
Cl3	C2	H7	103.978	H4	C1	H5	118.247

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

using model chemistry: B97D3/STO-3G

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	-0.095
2	C	-0.098
3	Cl	-0.196
4	H	0.085
5	H	0.085
6	H	0.109
7	H	0.109

	x	y	z	Total
	-1.248	2.160	0.000	2.494
CHELPG
AIM
ESP

	x	y	z
x	2.864	-1.063	0.000
y	-1.063	2.782	0.000
z	0.000	0.000	1.685

<r²>	76.179
(<r²>)^1/2	8.728

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

using model chemistry: B97D3/STO-3G

States and conformations

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