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	hartrees
Energy at 0K	-538.579868
Energy at 298.15K	-538.583451
HF Energy	-538.579868
Nuclear repulsion energy	94.309375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3045	3.65
2	A'	3112	2991	11.74
3	A'	1496	1437	0.89
4	A'	1459	1403	5.09
5	A'	1244	1196	10.95
6	A'	1110	1066	8.42
7	A'	675	649	84.77
8	A'	574	551	17.24
9	A'	302	290	12.71
10	A"	3278	3150	3.89
11	A"	3174	3050	1.94
12	A"	1255	1206	0.25
13	A"	1060	1019	0.76
14	A"	782	751	1.69
15	A"	208	200	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.818	0.000
C2	0.000	0.870	0.000
Cl3	0.700	-0.835	0.000
H4	-1.998	0.699	0.928
H5	-1.998	0.699	-0.928
H6	0.415	1.333	-0.891
H7	0.415	1.333	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4572	2.7171	1.0811	1.0811	2.1360	2.1360
C2	1.4572		1.8433	2.2095	2.2095	1.0866	1.0866
Cl3	2.7171	1.8433		3.2390	3.2390	2.3612	2.3612
H4	1.0811	2.2095	3.2390		1.8560	3.0879	2.4956
H5	1.0811	2.2095	3.2390	1.8560		2.4956	3.0879
H6	2.1360	1.0866	2.3612	3.0879	2.4956		1.7819
H7	2.1360	1.0866	2.3612	2.4956	3.0879	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.273	C1	C2	H6	113.413
C1	C2	H7	113.413	C2	C1	H4	120.300
C2	C1	H5	120.300	Cl3	C2	H6	104.411
Cl3	C2	H7	104.411	H4	C1	H5	118.277

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.239
2	C	-0.103
3	Cl	-0.185
4	H	0.133
5	H	0.133
6	H	0.131
7	H	0.131

	x	y	z	Total
	-0.958	1.793	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	6.031	-1.189	0.000
y	-1.189	5.759	0.000
z	0.000	0.000	4.372

<r²>	73.595
(<r²>)^1/2	8.579

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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