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	hartrees
Energy at 0K	-537.544171
Energy at 298.15K	-537.547974
HF Energy	-537.544171
Nuclear repulsion energy	94.557019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3058	15.56
2	A	3247	2963	18.73
3	A	3218	2936	25.87
4	A	3154	2879	21.38
5	A	1601	1462	2.93
6	A	1590	1451	8.12
7	A	1537	1403	4.53
8	A	1406	1283	48.03
9	A	1184	1081	0.89
10	A	1110	1013	10.01
11	A	1100	1004	14.18
12	A	760	694	38.85
13	A	607	554	25.35
14	A	357	325	1.28
15	A	200	182	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.616	-0.109
C2	1.649	-0.273	0.015
Cl3	-1.115	-0.129	0.009
H4	0.463	1.616	0.279
H5	1.587	-1.101	-0.682
H6	2.548	0.297	-0.198
H7	1.734	-0.682	1.020

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4927	1.7416	1.0729	2.1344	2.1184	2.1433
C2	1.4927		2.7673	2.2450	1.0842	1.0852	1.0884
Cl3	1.7416	2.7673		2.3681	2.9534	3.6929	3.0734
H4	1.0729	2.2450	2.3681		3.0929	2.5123	2.7283
H5	2.1344	1.0842	2.9534	3.0929		1.7633	1.7585
H6	2.1184	1.0852	3.6929	2.5123	1.7633		1.7615
H7	2.1433	1.0884	3.0734	2.7283	1.7585	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.843	C1	C2	H6	109.506
C1	C2	H7	111.312	C2	C1	Cl3	117.441
C2	C1	H4	121.231	H5	C2	H6	108.742
H5	C2	H7	108.080	H6	C2	H7	108.281

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

using model chemistry: ROHF/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	-0.162
2	C	-0.216
3	Cl	-0.117
4	H	0.153
5	H	0.121
6	H	0.107
7	H	0.114

	x	y	z	Total
	1.995	0.514	0.338	2.088
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>	76.234
(<r²>)^1/2	8.731

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

using model chemistry: ROHF/6-311G**

States and conformations

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