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	hartrees
Energy at 0K	-538.546853
Energy at 298.15K	-538.550435
HF Energy	-538.546853
Nuclear repulsion energy	93.868509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3058	3.23
2	A'	3120	3002	10.64
3	A'	1477	1421	0.46
4	A'	1441	1386	5.32
5	A'	1220	1174	11.63
6	A'	1117	1075	9.08
7	A'	679	653	82.69
8	A'	568	546	22.17
9	A'	304	292	13.06
10	A"	3297	3173	3.54
11	A"	3193	3072	1.29
12	A"	1241	1194	0.37
13	A"	1049	1009	0.61
14	A"	777	747	1.30
15	A"	211	203	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.819	0.000
C2	0.000	0.876	0.000
Cl3	0.703	-0.838	0.000
H4	-2.007	0.703	0.935
H5	-2.007	0.703	-0.935
H6	0.418	1.338	-0.899
H7	0.418	1.338	0.899

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4625	2.7256	1.0888	1.0888	2.1471	2.1471
C2	1.4625		1.8527	2.2209	2.2209	1.0941	1.0941
Cl3	2.7256	1.8527		3.2545	3.2545	2.3724	2.3724
H4	1.0888	2.2209	3.2545		1.8701	3.1061	2.5069
H5	1.0888	2.2209	3.2545	1.8701		2.5069	3.1061
H6	2.1471	1.0941	2.3724	3.1061	2.5069		1.7985
H7	2.1471	1.0941	2.3724	2.5069	3.1061	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.047	C1	C2	H6	113.458
C1	C2	H7	113.458	C2	C1	H4	120.323
C2	C1	H5	120.323	Cl3	C2	H6	104.258
Cl3	C2	H7	104.258	H4	C1	H5	118.370

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.724
2	C	0.041
3	Cl	-0.117
4	H	-0.267
5	H	-0.267
6	H	-0.056
7	H	-0.056

	x	y	z	Total
	-0.988	1.847	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	6.939	-1.219	0.000
y	-1.219	6.713	0.000
z	0.000	0.000	5.227

<r²>	74.252
(<r²>)^1/2	8.617

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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