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	hartrees
Energy at 0K	-538.742352
Energy at 298.15K	-538.745986
HF Energy	-538.742352
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3044	4.00
2	A'	3126	2992	11.08
3	A'	1492	1428	0.35
4	A'	1454	1392	5.61
5	A'	1238	1185	13.15
6	A'	1110	1063	9.80
7	A'	678	649	89.00
8	A'	584	559	20.39
9	A'	308	295	12.38
10	A"	3301	3160	4.36
11	A"	3200	3063	1.40
12	A"	1252	1198	0.34
13	A"	1063	1017	0.60
14	A"	793	760	1.12
15	A"	229	219	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.819	0.000
C2	0.000	0.880	0.000
Cl3	0.704	-0.840	0.000
H4	-2.007	0.702	0.936
H5	-2.007	0.702	-0.936
H6	0.417	1.341	-0.900
H7	0.417	1.341	0.900

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4652	2.7301	1.0887	1.0887	2.1491	2.1491
C2	1.4652		1.8590	2.2216	2.2216	1.0936	1.0936
Cl3	2.7301	1.8590		3.2559	3.2559	2.3773	2.3773
H4	1.0887	2.2216	3.2559		1.8729	3.1070	2.5066
H5	1.0887	2.2216	3.2559	1.8729		2.5066	3.1070
H6	2.1491	1.0936	2.3773	3.1070	2.5066		1.7997
H7	2.1491	1.0936	2.3773	2.5066	3.1070	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.862	C1	C2	H6	113.468
C1	C2	H7	113.468	C2	C1	H4	120.172
C2	C1	H5	120.172	Cl3	C2	H6	104.239
Cl3	C2	H7	104.239	H4	C1	H5	118.656

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

using model chemistry: wB97X-D/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	0.721
2	C	0.086
3	Cl	-0.109
4	H	-0.277
5	H	-0.277
6	H	-0.072
7	H	-0.072

	x	y	z	Total
	-1.020	1.909	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	6.886	-1.202	0.000
y	-1.202	6.708	0.000
z	0.000	0.000	5.225

<r²>	74.405
(<r²>)^1/2	8.626

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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