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	hartrees
Energy at 0K	-538.540155
Energy at 298.15K	-538.543637
HF Energy	-538.400948
Nuclear repulsion energy	94.312604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3243	5.64
2	A	3137	3137	10.93
3	A	3088	3088	12.67
4	A	3007	3007	19.19
5	A	1464	1464	2.74
6	A	1445	1445	8.43
7	A	1393	1393	6.64
8	A	1296	1296	41.23
9	A	1124	1124	4.23
10	A	1033	1033	17.87
11	A	992	992	0.39
12	A	730	730	28.24
13	A	394	394	21.79
14	A	321	321	9.09
15	A	162	162	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.606	-0.074
C2	1.653	-0.269	0.010
Cl3	-1.118	-0.129	0.006
H4	0.457	1.662	0.186
H5	1.600	-1.087	-0.723
H6	2.556	0.324	-0.188
H7	1.759	-0.729	1.009

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4870	1.7372	1.0876	2.1448	2.1244	2.1583
C2	1.4870		2.7749	2.2784	1.0994	1.0984	1.1050
Cl3	1.7372	2.7749		2.3920	2.9728	3.7075	3.1054
H4	1.0876	2.2784	2.3920		3.1127	2.5174	2.8443
H5	2.1448	1.0994	2.9728	3.1127		1.7866	1.7756
H6	2.1244	1.0984	3.7075	2.5174	1.7866		1.7823
H7	2.1583	1.1050	3.1054	2.8443	1.7756	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.168	C1	C2	H6	109.595
C1	C2	H7	111.907	C2	C1	Cl3	118.579
C2	C1	H4	123.753	H5	C2	H6	108.763
H5	C2	H7	107.317	H6	C2	H7	107.976

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.715
3	Cl	-0.129
4	H	-0.344
5	H	-0.117
6	H	-0.165
7	H	-0.094

	x	y	z	Total
	1.593	0.359	0.244	1.652
CHELPG
AIM
ESP

	x	y	z
x	7.555	0.236	-0.007
y	0.236	5.676	-0.073
z	-0.007	-0.073	4.986

<r²>	76.645
(<r²>)^1/2	8.755

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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