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	hartrees
Energy at 0K	-538.393983
Energy at 298.15K	-538.397464
HF Energy	-538.324190
Nuclear repulsion energy	92.336607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3284	6.57
2	A	3146	3146	11.54
3	A	3103	3103	15.38
4	A	3023	3023	17.05
5	A	1547	1547	5.02
6	A	1526	1526	11.19
7	A	1480	1480	7.54
8	A	1322	1322	53.63
9	A	1150	1150	3.65
10	A	1066	1066	19.17
11	A	1057	1057	4.41
12	A	669	669	37.71
13	A	408	408	40.28
14	A	325	325	6.70
15	A	161	161	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.619	-0.076
C2	1.682	-0.281	0.011
Cl3	-1.153	-0.126	0.006
H4	0.498	1.665	0.196
H5	1.611	-1.102	-0.710
H6	2.592	0.291	-0.205
H7	1.796	-0.731	1.009

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4867	1.8164	1.0809	2.1435	2.1194	2.1618
C2	1.4867		2.8395	2.2847	1.0954	1.0953	1.1011
Cl3	1.8164	2.8395		2.4436	3.0175	3.7736	3.1731
H4	1.0809	2.2847	2.4436		3.1169	2.5356	2.8428
H5	2.1435	1.0954	3.0175	3.1169		1.7770	1.7687
H6	2.1194	1.0953	3.7736	2.5356	1.7770		1.7746
H7	2.1618	1.1011	3.1731	2.8428	1.7687	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.327	C1	C2	H6	109.409
C1	C2	H7	112.462	C2	C1	Cl3	118.212
C2	C1	H4	124.962	H5	C2	H6	108.423
H5	C2	H7	107.274	H6	C2	H7	107.800

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)

using model chemistry: B2PLYP/6-31G

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	-0.255
2	C	-0.435
3	Cl	-0.006
4	H	0.186
5	H	0.176
6	H	0.164
7	H	0.170

	x	y	z	Total
	2.097	0.503	0.316	2.180
CHELPG
AIM
ESP

	x	y	z
x	6.106	0.616	-0.022
y	0.616	3.849	0.025
z	-0.022	0.025	2.708

<r²>	79.223
(<r²>)^1/2	8.901

All results from a given calculation for CHClCH3 (1-chloroethyl radical)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)