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	hartrees
Energy at 0K	-532.577907
Energy at 298.15K	-532.581384
HF Energy	-532.577907
Nuclear repulsion energy	92.693816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3113	1.21
2	A	3488	3077	0.32
3	A	3480	3070	1.13
4	A	3334	2941	0.25
5	A	1673	1475	3.60
6	A	1658	1462	6.60
7	A	1569	1384	4.49
8	A	1402	1236	55.55
9	A	1206	1064	6.63
10	A	1122	990	19.11
11	A	1104	974	5.55
12	A	808	713	20.18
13	A	536	473	15.68
14	A	330	291	1.91
15	A	154	136	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.624	-0.110
C2	1.679	-0.280	0.015
Cl3	-1.141	-0.129	0.009
H4	0.495	1.651	0.282
H5	1.586	-1.151	-0.649
H6	2.582	0.282	-0.260
H7	1.807	-0.650	1.047

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5111	1.7859	1.1000	2.1623	2.1405	2.1770
C2	1.5111		2.8234	2.2808	1.0989	1.0996	1.1034
Cl3	1.7859	2.8234		2.4330	2.9853	3.7552	3.1685
H4	1.1000	2.2808	2.4330		3.1477	2.5541	2.7572
H5	2.1623	1.0989	2.9853	3.1477		1.7881	1.7817
H6	2.1405	1.0996	3.7552	2.5541	1.7881		1.7832
H7	2.1770	1.1034	3.1685	2.7572	1.7817	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.895	C1	C2	H6	109.138
C1	C2	H7	111.797	C2	C1	Cl3	117.576
C2	C1	H4	120.930	H5	C2	H6	108.849
H5	C2	H7	108.000	H6	C2	H7	108.077

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

using model chemistry: PBE1PBE/STO-3G

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	-0.021
2	C	-0.244
3	Cl	-0.135
4	H	0.101
5	H	0.102
6	H	0.099
7	H	0.099

	x	y	z	Total
	2.009	0.522	0.262	2.092
CHELPG
AIM
ESP

	x	y	z
x	3.288	0.440	-0.029
y	0.440	1.870	0.054
z	-0.029	0.054	1.175

<r²>	77.254
(<r²>)^1/2	8.789

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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