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	hartrees
Energy at 0K	-538.812238
Energy at 298.15K	-538.815820
HF Energy	-538.812238
Nuclear repulsion energy	92.965575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3046	3.64
2	A'	3111	3004	11.30
3	A'	1507	1455	0.91
4	A'	1470	1419	5.22
5	A'	1240	1197	13.61
6	A'	1101	1063	9.57
7	A'	706	682	83.19
8	A'	484	467	43.44
9	A'	297	287	15.97
10	A"	3261	3148	4.84
11	A"	3176	3066	2.27
12	A"	1258	1214	0.05
13	A"	1054	1017	0.99
14	A"	793	766	1.54
15	A"	247	239	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.865	0.000
C2	0.000	0.900	0.000
Cl3	0.696	-0.869	0.000
H4	-1.997	0.759	0.928
H5	-1.997	0.759	-0.928
H6	0.432	1.338	-0.894
H7	0.432	1.338	0.894

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4520	2.7606	1.0814	1.0814	2.1382	2.1382
C2	1.4520		1.9017	2.2067	2.2067	1.0853	1.0853
Cl3	2.7606	1.9017		3.2812	3.2812	2.3960	2.3960
H4	1.0814	2.2067	3.2812		1.8552	3.0913	2.4975
H5	1.0814	2.2067	3.2812	1.8552		2.4975	3.0913
H6	2.1382	1.0853	2.3960	3.0913	2.4975		1.7887
H7	2.1382	1.0853	2.3960	2.4975	3.0913	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.084	C1	C2	H6	114.066
C1	C2	H7	114.066	C2	C1	H4	120.450
C2	C1	H5	120.450	Cl3	C2	H6	103.258
Cl3	C2	H7	103.258	H4	C1	H5	118.140

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

using model chemistry: B3LYP/TZVP

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	-0.220
2	C	-0.197
3	Cl	-0.174
4	H	0.137
5	H	0.137
6	H	0.159
7	H	0.159

	x	y	z	Total
	-1.064	2.010	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	5.982	-1.445	0.000
y	-1.445	5.874	0.000
z	0.000	0.000	4.144

<r²>	75.619
(<r²>)^1/2	8.696

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

using model chemistry: B3LYP/TZVP

States and conformations

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