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	hartrees
Energy at 0K	-538.572543
Energy at 298.15K	-538.576121
HF Energy	-538.572543
Nuclear repulsion energy	94.486611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	2.95
2	A'	3106	3106	9.88
3	A'	1495	1495	0.92
4	A'	1459	1459	5.23
5	A'	1248	1248	10.92
6	A'	1108	1108	8.93
7	A'	678	678	85.54
8	A'	579	579	15.07
9	A'	304	304	12.99
10	A"	3276	3276	2.96
11	A"	3169	3169	1.14
12	A"	1255	1255	0.37
13	A"	1062	1062	0.60
14	A"	780	780	1.28
15	A"	202	202	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.812	0.000
C2	0.000	0.866	0.000
Cl3	0.701	-0.830	0.000
H4	-1.999	0.693	0.928
H5	-1.999	0.693	-0.928
H6	0.413	1.332	-0.891
H7	0.413	1.332	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4584	2.7119	1.0810	1.0810	2.1359	2.1359
C2	1.4584		1.8351	2.2109	2.2109	1.0868	1.0868
Cl3	2.7119	1.8351		3.2364	3.2364	2.3560	2.3560
H4	1.0810	2.2109	3.2364		1.8558	3.0877	2.4955
H5	1.0810	2.2109	3.2364	1.8558		2.4955	3.0877
H6	2.1359	1.0868	2.3560	3.0877	2.4955		1.7814
H7	2.1359	1.0868	2.3560	2.4955	3.0877	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.335	C1	C2	H6	113.300
C1	C2	H7	113.300	C2	C1	H4	120.332
C2	C1	H5	120.332	Cl3	C2	H6	104.551
Cl3	C2	H7	104.551	H4	C1	H5	118.258

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

using model chemistry: HSEh1PBE/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	-0.111
2	C	-0.358
3	Cl	-0.184
4	H	0.151
5	H	0.151
6	H	0.175
7	H	0.175

	x	y	z	Total
	-0.942	1.754	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	6.805	-1.171	0.000
y	-1.171	6.563	0.000
z	0.000	0.000	5.163

<r²>	73.523
(<r²>)^1/2	8.575

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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