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	hartrees
Energy at 0K	-537.499022
Energy at 298.15K	-537.502817
HF Energy	-537.499022
Nuclear repulsion energy	94.635812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3024	17.00
2	A	3289	2928	17.79
3	A	3259	2902	24.49
4	A	3196	2845	20.74
5	A	1630	1451	2.26
6	A	1619	1441	6.93
7	A	1566	1395	3.98
8	A	1428	1272	48.90
9	A	1196	1065	1.05
10	A	1126	1002	8.04
11	A	1114	992	14.38
12	A	773	689	37.01
13	A	613	545	24.69
14	A	359	320	1.36
15	A	196	174	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.614	-0.109
C2	1.649	-0.271	0.015
Cl3	-1.114	-0.129	0.009
H4	0.465	1.615	0.278
H5	1.589	-1.102	-0.679
H6	2.545	0.299	-0.203
H7	1.741	-0.679	1.019

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4942	1.7368	1.0726	2.1363	2.1198	2.1467
C2	1.4942		2.7665	2.2419	1.0838	1.0847	1.0878
Cl3	1.7368	2.7665		2.3677	2.9542	3.6906	3.0786
H4	1.0726	2.2419	2.3677		3.0913	2.5079	2.7275
H5	2.1363	1.0838	2.9542	3.0913		1.7614	1.7566
H6	2.1198	1.0847	3.6906	2.5079	1.7614		1.7595
H7	2.1467	1.0878	3.0786	2.7275	1.7566	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.917	C1	C2	H6	109.543
C1	C2	H7	111.517	C2	C1	Cl3	117.596
C2	C1	H4	120.834	H5	C2	H6	108.634
H5	C2	H7	107.971	H6	C2	H7	108.168

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

using model chemistry: ROHF/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	-0.212
2	C	-0.501
3	Cl	-0.066
4	H	0.215
5	H	0.194
6	H	0.183
7	H	0.187

	x	y	z	Total
	1.890	0.527	0.323	1.988
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	76.001
(<r²>)^1/2	8.718

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

using model chemistry: ROHF/6-31G*

States and conformations

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