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	hartrees
Energy at 0K	-538.776286
Energy at 298.15K	-538.779877
HF Energy	-538.776286
Nuclear repulsion energy	93.850090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3050	3.46
2	A'	3125	2995	10.87
3	A'	1483	1421	0.40
4	A'	1447	1386	5.18
5	A'	1225	1174	12.02
6	A'	1116	1070	9.31
7	A'	680	651	83.04
8	A'	569	546	22.29
9	A'	305	292	12.88
10	A"	3302	3164	3.75
11	A"	3198	3065	1.34
12	A"	1245	1193	0.36
13	A"	1052	1008	0.60
14	A"	779	747	1.31
15	A"	213	204	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.821	0.000
C2	0.000	0.876	0.000
Cl3	0.703	-0.839	0.000
H4	-2.007	0.707	0.934
H5	-2.007	0.707	-0.934
H6	0.418	1.337	-0.898
H7	0.418	1.337	0.898

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4629	2.7282	1.0876	1.0876	2.1462	2.1462
C2	1.4629		1.8533	2.2204	2.2204	1.0929	1.0929
Cl3	2.7282	1.8533		3.2571	3.2571	2.3716	2.3716
H4	1.0876	2.2204	3.2571		1.8681	3.1041	2.5058
H5	1.0876	2.2204	3.2571	1.8681		2.5058	3.1041
H6	2.1462	1.0929	2.3716	3.1041	2.5058		1.7967
H7	2.1462	1.0929	2.3716	2.5058	3.1041	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.152	C1	C2	H6	113.434
C1	C2	H7	113.434	C2	C1	H4	120.332
C2	C1	H5	120.332	Cl3	C2	H6	104.225
Cl3	C2	H7	104.225	H4	C1	H5	118.367

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

using model chemistry: mPW1PW91/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	0.684
2	C	-0.019
3	Cl	-0.113
4	H	-0.244
5	H	-0.244
6	H	-0.032
7	H	-0.032

	x	y	z	Total
	-1.000	1.863	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	6.894	-1.216	0.000
y	-1.216	6.684	0.000
z	0.000	0.000	5.196

<r²>	74.267
(<r²>)^1/2	8.618

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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