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	hartrees
Energy at 0K	-537.503374
Energy at 298.15K	-537.507075
HF Energy	-537.503374
Nuclear repulsion energy	94.619718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3054	13.75
2	A	3286	2953	18.79
3	A	3253	2923	24.45
4	A	3185	2861	22.61
5	A	1629	1464	2.19
6	A	1617	1453	6.78
7	A	1564	1405	3.45
8	A	1423	1278	51.08
9	A	1194	1073	0.89
10	A	1120	1007	16.18
11	A	1107	994	3.88
12	A	770	692	36.96
13	A	514	462	24.76
14	A	353	317	1.90
15	A	182	164	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.608	-0.092
C2	1.653	-0.269	0.013
Cl3	-1.116	-0.129	0.007
H4	0.461	1.631	0.231
H5	1.596	-1.092	-0.691
H6	2.545	0.309	-0.203
H7	1.756	-0.691	1.011

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4932	1.7333	1.0723	2.1365	2.1194	2.1473
C2	1.4932		2.7725	2.2538	1.0841	1.0846	1.0885
Cl3	1.7333	2.7725		2.3737	2.9611	3.6928	3.0938
H4	1.0723	2.2538	2.3737		3.0907	2.5055	2.7706
H5	2.1365	1.0841	2.9611	3.0907		1.7613	1.7560
H6	2.1194	1.0846	3.6928	2.5055	1.7613		1.7595
H7	2.1473	1.0885	3.0938	2.7706	1.7560	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.985	C1	C2	H6	109.588
C1	C2	H7	111.589	C2	C1	Cl3	118.286
C2	C1	H4	122.065	H5	C2	H6	108.612
H5	C2	H7	107.845	H6	C2	H7	108.125

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

using model chemistry: HF/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	-0.219
2	C	-0.499
3	Cl	-0.061
4	H	0.216
5	H	0.194
6	H	0.183
7	H	0.187

	x	y	z	Total
	1.858	0.538	0.275	1.954
CHELPG
AIM
ESP

	x	y	z
x	5.529	0.482	-0.029
y	0.482	3.931	0.063
z	-0.029	0.063	3.013

<r²>	76.150
(<r²>)^1/2	8.726

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

using model chemistry: HF/6-31G*

States and conformations

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