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	hartrees
Energy at 0K	-538.537121
Energy at 298.15K	-538.540559
HF Energy	-538.537121
Nuclear repulsion energy	94.992394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3108	9.69
2	A	3135	3005	12.75
3	A	3083	2955	16.55
4	A	3006	2881	23.11
5	A	1497	1434	4.12
6	A	1477	1415	12.02
7	A	1422	1363	10.89
8	A	1317	1263	38.23
9	A	1139	1092	4.35
10	A	1053	1009	24.97
11	A	1006	964	0.85
12	A	747	716	29.88
13	A	379	363	20.20
14	A	308	296	21.91
15	A	151	145	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.596	-0.063
C2	1.644	-0.263	0.008
Cl3	-1.112	-0.128	0.005
H4	0.448	1.655	0.158
H5	1.602	-1.073	-0.726
H6	2.541	0.331	-0.188
H7	1.764	-0.731	0.996

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4763	1.7188	1.0815	2.1365	2.1159	2.1497
C2	1.4763		2.7593	2.2647	1.0947	1.0930	1.1000
Cl3	1.7188	2.7593		2.3739	2.9655	3.6865	3.1006
H4	1.0815	2.2647	2.3739		3.0914	2.5005	2.8502
H5	2.1365	1.0947	2.9655	3.0914		1.7729	1.7637
H6	2.1159	1.0930	3.6865	2.5005	1.7729		1.7700
H7	2.1497	1.1000	3.1006	2.8502	1.7637	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.543	C1	C2	H6	109.985
C1	C2	H7	112.287	C2	C1	Cl3	119.249
C2	C1	H4	123.879	H5	C2	H6	108.264
H5	C2	H7	106.949	H6	C2	H7	107.631

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

using model chemistry: PBE1PBE/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	-0.311
2	C	-0.662
3	Cl	-0.035
4	H	0.269
5	H	0.253
6	H	0.241
7	H	0.246

	x	y	z	Total
	1.644	0.366	0.251	1.703
CHELPG
AIM
ESP

	x	y	z
x	6.453	0.459	-0.007
y	0.459	4.328	-0.016
z	-0.007	-0.016	3.263

<r²>	75.759
(<r²>)^1/2	8.704

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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