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	hartrees
Energy at 0K	-538.733539
Energy at 298.15K	-538.737110
HF Energy	-538.733539
Nuclear repulsion energy	94.207445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3020	3.07
2	A'	3096	2964	9.69
3	A'	1494	1430	0.86
4	A'	1457	1395	5.02
5	A'	1241	1188	10.33
6	A'	1101	1054	9.25
7	A'	675	647	80.17
8	A'	562	538	21.64
9	A'	302	289	13.26
10	A"	3263	3124	3.16
11	A"	3159	3024	1.14
12	A"	1252	1198	0.36
13	A"	1056	1011	0.56
14	A"	780	746	1.27
15	A"	209	200	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.821	0.000
C2	0.000	0.871	0.000
Cl3	0.701	-0.837	0.000
H4	-2.001	0.708	0.928
H5	-2.001	0.708	-0.928
H6	0.417	1.332	-0.891
H7	0.417	1.332	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4581	2.7215	1.0812	1.0812	2.1371	2.1371
C2	1.4581		1.8458	2.2115	2.2115	1.0867	1.0867
Cl3	2.7215	1.8458		3.2477	3.2477	2.3619	2.3619
H4	1.0812	2.2115	3.2477		1.8556	3.0892	2.4970
H5	1.0812	2.2115	3.2477	1.8556		2.4970	3.0892
H6	2.1371	1.0867	2.3619	3.0892	2.4970		1.7828
H7	2.1371	1.0867	2.3619	2.4970	3.0892	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.370	C1	C2	H6	113.435
C1	C2	H7	113.435	C2	C1	H4	120.401
C2	C1	H5	120.401	Cl3	C2	H6	104.299
Cl3	C2	H7	104.299	H4	C1	H5	118.205

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.110
2	C	-0.385
3	Cl	-0.176
4	H	0.155
5	H	0.155
6	H	0.181
7	H	0.181

	x	y	z	Total
	-0.961	1.781	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	6.870	-1.218	0.000
y	-1.218	6.619	0.000
z	0.000	0.000	5.176

<r²>	73.861
(<r²>)^1/2	8.594

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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