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	hartrees
Energy at 0K	-537.561447
Energy at 298.15K	-537.565163
HF Energy	-537.561447
Nuclear repulsion energy	94.611142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2975	6.63
2	A'	3252	2948	20.34
3	A'	1621	1470	1.26
4	A'	1577	1429	1.96
5	A'	1382	1253	27.70
6	A'	1126	1021	8.36
7	A'	703	637	114.45
8	A'	616	558	2.12
9	A'	331	300	12.15
10	A"	3390	3073	9.14
11	A"	3310	3001	4.41
12	A"	1365	1237	0.29
13	A"	1153	1046	1.00
14	A"	834	756	0.73
15	A"	219	199	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.808	0.000
C2	0.000	0.857	0.000
Cl3	0.710	-0.821	0.000
H4	-2.003	0.650	0.920
H5	-2.003	0.650	-0.920
H6	0.397	1.330	-0.881
H7	0.397	1.330	0.881

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4765	2.7259	1.0722	1.0722	2.1346	2.1346
C2	1.4765		1.8219	2.2139	2.2139	1.0760	1.0760
Cl3	2.7259	1.8219		3.2202	3.2202	2.3454	2.3454
H4	1.0722	2.2139	3.2202		1.8404	3.0769	2.4950
H5	1.0722	2.2139	3.2202	1.8404		2.4950	3.0769
H6	2.1346	1.0760	2.3454	3.0769	2.4950		1.7618
H7	2.1346	1.0760	2.3454	2.4950	3.0769	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.033	C1	C2	H6	112.556
C1	C2	H7	112.556	C2	C1	H4	119.756
C2	C1	H5	119.756	Cl3	C2	H6	105.135
Cl3	C2	H7	105.135	H4	C1	H5	118.230

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

using model chemistry: HF/Def2TZVPP

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	-0.150
2	C	0.041
3	Cl	-0.206
4	H	0.074
5	H	0.074
6	H	0.083
7	H	0.083

	x	y	z	Total
	-0.988	1.864	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	5.459	-0.951	0.000
y	-0.951	5.600	0.000
z	0.000	0.000	4.340

<r²>	73.518
(<r²>)^1/2	8.574

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

using model chemistry: HF/Def2TZVPP

States and conformations

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