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	hartrees
Energy at 0K	-538.742440
Energy at 298.15K	-538.746012
HF Energy	-538.742440
Nuclear repulsion energy	94.007235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3047	3.20
2	A'	3102	2994	9.69
3	A'	1493	1441	0.67
4	A'	1457	1407	4.85
5	A'	1236	1193	10.27
6	A'	1102	1064	9.27
7	A'	676	653	77.28
8	A'	552	533	25.75
9	A'	299	289	13.40
10	A"	3264	3150	3.31
11	A"	3164	3054	1.12
12	A"	1251	1207	0.40
13	A"	1054	1018	0.59
14	A"	780	753	1.35
15	A"	213	206	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.828	0.000
C2	0.000	0.876	0.000
Cl3	0.700	-0.843	0.000
H4	-1.999	0.717	0.928
H5	-1.999	0.717	-0.928
H6	0.420	1.333	-0.892
H7	0.420	1.333	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4565	2.7269	1.0812	1.0812	2.1373	2.1373
C2	1.4565		1.8555	2.2099	2.2099	1.0864	1.0864
Cl3	2.7269	1.8555		3.2523	3.2523	2.3674	2.3674
H4	1.0812	2.2099	3.2523		1.8559	3.0893	2.4967
H5	1.0812	2.2099	3.2523	1.8559		2.4967	3.0893
H6	2.1373	1.0864	2.3674	3.0893	2.4967		1.7838
H7	2.1373	1.0864	2.3674	2.4967	3.0893	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.263	C1	C2	H6	113.591
C1	C2	H7	113.591	C2	C1	H4	120.394
C2	C1	H5	120.394	Cl3	C2	H6	104.090
Cl3	C2	H7	104.090	H4	C1	H5	118.245

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

using model chemistry: B3PW91/aug-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	-0.728
2	C	-0.069
3	Cl	-0.283
4	H	0.330
5	H	0.330
6	H	0.210
7	H	0.210

	x	y	z	Total
	-0.979	1.832	0.000	2.077
CHELPG
AIM
ESP

	x	y	z
x	7.046	-1.237	0.000
y	-1.237	6.800	0.000
z	0.000	0.000	5.317

<r²>	74.096
(<r²>)^1/2	8.608

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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