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	hartrees
Energy at 0K	-538.452908
Energy at 298.15K	-538.456238
HF Energy	-538.452908
Nuclear repulsion energy	94.237403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3133	5.26
2	A	3058	3023	9.60
3	A	2995	2961	12.54
4	A	2917	2884	24.28
5	A	1435	1418	4.24
6	A	1412	1396	11.09
7	A	1362	1346	9.46
8	A	1265	1250	39.61
9	A	1103	1091	6.90
10	A	1012	1000	23.84
11	A	962	951	0.93
12	A	721	712	28.64
13	A	356	352	11.87
14	A	287	284	31.73
15	A	141	139	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.598	-0.054
C2	1.657	-0.264	0.007
Cl3	-1.121	-0.129	0.005
H4	0.454	1.672	0.136
H5	1.624	-1.068	-0.751
H6	2.558	0.345	-0.173
H7	1.777	-0.760	0.994

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4843	1.7329	1.0911	2.1536	2.1256	2.1680
C2	1.4843		2.7820	2.2837	1.1050	1.1024	1.1106
Cl3	1.7329	2.7820		2.3963	2.9986	3.7140	3.1269
H4	1.0911	2.2837	2.3963		3.1090	2.5064	2.8983
H5	2.1536	1.1050	2.9986	3.1090		1.7900	1.7780
H6	2.1256	1.1024	3.7140	2.5064	1.7900		1.7863
H7	2.1680	1.1106	3.1269	2.8983	1.7780	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.720	C1	C2	H6	109.639
C1	C2	H7	112.544	C2	C1	Cl3	119.507
C2	C1	H4	124.220	H5	C2	H6	108.372
H5	C2	H7	106.734	H6	C2	H7	107.649

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.135
2	C	-0.651
3	Cl	0.019
4	H	0.197
5	H	0.194
6	H	0.185
7	H	0.192

	x	y	z	Total
	1.553	0.298	0.228	1.597
CHELPG
AIM
ESP

	x	y	z
x	7.125	0.307	0.015
y	0.307	5.117	-0.092
z	0.015	-0.092	4.303

<r²>	76.840
(<r²>)^1/2	8.766

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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