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	hartrees
Energy at 0K	-538.782055
Energy at 298.15K	-538.785483
HF Energy	-538.782055
Nuclear repulsion energy	94.744055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3114	5.06
2	A	3145	3014	9.82
3	A	3092	2963	12.12
4	A	3011	2885	19.72
5	A	1454	1394	3.16
6	A	1433	1373	9.39
7	A	1387	1329	9.79
8	A	1292	1238	39.48
9	A	1134	1086	4.41
10	A	1033	990	18.20
11	A	982	941	0.40
12	A	745	714	25.72
13	A	372	357	13.40
14	A	305	292	17.89
15	A	152	146	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.599	-0.063
C2	1.647	-0.266	0.008
Cl3	-1.114	-0.128	0.005
H4	0.451	1.663	0.157
H5	1.601	-1.074	-0.735
H6	2.546	0.333	-0.181
H7	1.757	-0.740	0.999

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4792	1.7248	1.0868	2.1392	2.1176	2.1523
C2	1.4792		2.7638	2.2744	1.0986	1.0971	1.1038
Cl3	1.7248	2.7638		2.3836	2.9679	3.6936	3.0988
H4	1.0868	2.2744	2.3836		3.0997	2.5046	2.8620
H5	2.1392	1.0986	2.9679	3.0997		1.7834	1.7723
H6	2.1176	1.0971	3.6936	2.5046	1.7834		1.7794
H7	2.1523	1.1038	3.0988	2.8620	1.7723	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.314	C1	C2	H6	109.669
C1	C2	H7	112.047	C2	C1	Cl3	119.025
C2	C1	H4	124.130	H5	C2	H6	108.626
H5	C2	H7	107.162	H6	C2	H7	107.890

All results from a given calculation for CHClCH₃ (1-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	0.081
2	C	0.497
3	Cl	-0.147
4	H	-0.283
5	H	-0.038
6	H	-0.093
7	H	-0.017

	x	y	z	Total
	1.604	0.364	0.208	1.658
CHELPG
AIM
ESP

	x	y	z
x	7.499	0.203	0.003
y	0.203	5.639	-0.068
z	0.003	-0.068	4.956

<r²>	75.900
(<r²>)^1/2	8.712

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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