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	hartrees
Energy at 0K	-538.683927
Energy at 298.15K	-538.687496
HF Energy	-538.683927
Nuclear repulsion energy	93.943951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3048	3.35
2	A'	3108	2988	11.30
3	A'	1490	1432	0.46
4	A'	1455	1399	3.27
5	A'	1238	1190	14.22
6	A'	1104	1062	8.39
7	A'	664	639	83.47
8	A'	569	547	20.12
9	A'	300	289	12.22
10	A"	3283	3156	3.91
11	A"	3175	3053	2.05
12	A"	1248	1200	0.20
13	A"	1054	1013	0.73
14	A"	776	746	1.78
15	A"	217	208	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.827	0.000
C2	0.000	0.872	0.000
Cl3	0.702	-0.840	0.000
H4	-2.005	0.706	0.930
H5	-2.005	0.706	-0.930
H6	0.420	1.335	-0.893
H7	0.420	1.335	0.893

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4622	2.7317	1.0839	1.0839	2.1434	2.1434
C2	1.4622		1.8504	2.2166	2.2166	1.0899	1.0899
Cl3	2.7317	1.8504		3.2535	3.2535	2.3676	2.3676
H4	1.0839	2.2166	3.2535		1.8594	3.0983	2.5056
H5	1.0839	2.2166	3.2535	1.8594		2.5056	3.0983
H6	2.1434	1.0899	2.3676	3.0983	2.5056		1.7864
H7	2.1434	1.0899	2.3676	2.5056	3.0983	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.561	C1	C2	H6	113.449
C1	C2	H7	113.449	C2	C1	H4	120.325
C2	C1	H5	120.325	Cl3	C2	H6	104.261
Cl3	C2	H7	104.261	H4	C1	H5	118.125

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

using model chemistry: B3PW91/6-31G(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	-0.278
2	C	-0.235
3	Cl	-0.182
4	H	0.165
5	H	0.165
6	H	0.183
7	H	0.183

	x	y	z	Total
	-1.040	1.888	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	5.665	-1.115	0.000
y	-1.115	5.206	0.000
z	0.000	0.000	4.207

<r²>	73.828
(<r²>)^1/2	8.592

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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