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	hartrees
Energy at 0K	-538.487293
Energy at 298.15K	-538.490654
HF Energy	-538.487293
Nuclear repulsion energy	94.340499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3118	10.63
2	A	3041	3010	13.19
3	A	2984	2952	17.57
4	A	2903	2873	28.89
5	A	1450	1435	3.82
6	A	1427	1412	11.45
7	A	1372	1358	9.03
8	A	1271	1258	37.35
9	A	1106	1094	5.83
10	A	1016	1005	25.17
11	A	973	963	1.08
12	A	714	707	30.32
13	A	364	360	17.72
14	A	296	293	26.05
15	A	146	145	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.598	-0.062
C2	1.655	-0.263	0.008
Cl3	-1.120	-0.129	0.005
H4	0.452	1.665	0.155
H5	1.616	-1.081	-0.732
H6	2.556	0.336	-0.189
H7	1.782	-0.740	1.001

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4806	1.7331	1.0892	2.1499	2.1245	2.1653
C2	1.4806		2.7781	2.2773	1.1031	1.1009	1.1093
Cl3	1.7331	2.7781		2.3896	2.9900	3.7112	3.1292
H4	1.0892	2.2773	2.3896		3.1117	2.5126	2.8755
H5	2.1499	1.1031	2.9900	3.1117		1.7853	1.7742
H6	2.1245	1.1009	3.7112	2.5126	1.7853		1.7816
H7	2.1653	1.1093	3.1292	2.8755	1.7742	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.803	C1	C2	H6	109.896
C1	C2	H7	112.667	C2	C1	Cl3	119.436
C2	C1	H4	124.094	H5	C2	H6	108.194
H5	C2	H7	106.635	H6	C2	H7	107.431

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

using model chemistry: PBEPBE/6-311G*

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	-0.312
2	C	-0.636
3	Cl	-0.022
4	H	0.257
5	H	0.244
6	H	0.233
7	H	0.236

	x	y	z	Total
	1.577	0.315	0.249	1.628
CHELPG
AIM
ESP

	x	y	z
x	6.901	0.433	0.008
y	0.433	4.513	-0.025
z	0.008	-0.025	3.367

<r²>	76.690
(<r²>)^1/2	8.757

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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