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	hartrees
Energy at 0K	-537.505600
Energy at 298.15K	-537.509395
HF Energy	-537.505600
Nuclear repulsion energy	94.643584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	2883	15.99
2	A	3271	2796	17.45
3	A	3242	2771	24.29
4	A	3175	2713	20.44
5	A	1613	1378	2.30
6	A	1601	1369	7.14
7	A	1550	1325	4.52
8	A	1418	1212	47.94
9	A	1191	1018	1.12
10	A	1117	955	13.18
11	A	1107	946	9.73
12	A	772	659	36.79
13	A	604	516	24.36
14	A	360	308	1.41
15	A	195	167	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.614	-0.107
C2	1.648	-0.271	0.015
Cl3	-1.114	-0.129	0.009
H4	0.465	1.617	0.273
H5	1.588	-1.101	-0.680
H6	2.545	0.299	-0.203
H7	1.741	-0.680	1.019

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4934	1.7368	1.0732	2.1355	2.1189	2.1458
C2	1.4934		2.7661	2.2436	1.0840	1.0848	1.0880
Cl3	1.7368	2.7661		2.3688	2.9530	3.6900	3.0786
H4	1.0732	2.2436	2.3688		3.0918	2.5080	2.7314
H5	2.1355	1.0840	2.9530	3.0918		1.7621	1.7570
H6	2.1189	1.0848	3.6900	2.5080	1.7621		1.7599
H7	2.1458	1.0880	3.0786	2.7314	1.7570	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.900	C1	C2	H6	109.520
C1	C2	H7	111.491	C2	C1	Cl3	117.618
C2	C1	H4	121.018	H5	C2	H6	108.671
H5	C2	H7	107.983	H6	C2	H7	108.188

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	-0.170
2	C	-0.352
3	Cl	-0.067
4	H	0.168
5	H	0.147
6	H	0.135
7	H	0.140

	x	y	z	Total
	1.904	0.522	0.314	1.999
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>	75.969
(<r²>)^1/2	8.716

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)