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	hartrees
Energy at 0K	-538.555760
Energy at 298.15K	-538.559119
HF Energy	-538.555760
Nuclear repulsion energy	95.500390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3235	3.52
2	A	3124	3124	9.18
3	A	3067	3067	10.90
4	A	2999	2999	17.90
5	A	1475	1475	3.88
6	A	1455	1455	10.09
7	A	1403	1403	8.60
8	A	1301	1301	35.59
9	A	1132	1132	4.66
10	A	1045	1045	16.75
11	A	991	991	0.52
12	A	757	757	21.57
13	A	360	360	5.59
14	A	284	284	24.70
15	A	131	131	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.592	-0.047
C2	1.638	-0.261	0.006
Cl3	-1.104	-0.128	0.004
H4	0.444	1.659	0.118
H5	1.603	-1.049	-0.752
H6	2.531	0.342	-0.164
H7	1.749	-0.758	0.979

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4742	1.7018	1.0797	2.1328	2.1131	2.1437
C2	1.4742		2.7455	2.2632	1.0935	1.0910	1.0980
Cl3	1.7018	2.7455		2.3678	2.9577	3.6700	3.0797
H4	1.0797	2.2632	2.3678		3.0708	2.4840	2.8779
H5	2.1328	1.0935	2.9577	3.0708		1.7723	1.7604
H6	2.1131	1.0910	3.6700	2.4840	1.7723		1.7685
H7	2.1437	1.0980	3.0797	2.8779	1.7604	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.465	C1	C2	H6	110.023
C1	C2	H7	112.070	C2	C1	Cl3	119.468
C2	C1	H4	124.069	H5	C2	H6	108.451
H5	C2	H7	106.885	H6	C2	H7	107.783

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.276
2	C	-0.107
3	Cl	-0.167
4	H	0.140
5	H	0.141
6	H	0.128
7	H	0.141

	x	y	z	Total
	1.502	0.341	0.160	1.549
CHELPG
AIM
ESP

	x	y	z
x	7.403	0.203	0.003
y	0.203	5.547	-0.052
z	0.003	-0.052	4.893

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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