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	hartrees
Energy at 0K	-538.595228
Energy at 298.15K	-538.598666
HF Energy	-538.428989
Nuclear repulsion energy	95.199765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3238	4.11
2	A	3126	3126	10.74
3	A	3075	3075	11.61
4	A	3003	3003	18.08
5	A	1498	1498	3.34
6	A	1479	1479	8.92
7	A	1422	1422	5.37
8	A	1312	1312	37.30
9	A	1124	1124	3.82
10	A	1050	1050	17.33
11	A	1008	1008	0.60
12	A	744	744	24.18
13	A	372	372	12.74
14	A	311	311	18.42
15	A	150	150	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.597	-0.060
C2	1.643	-0.263	0.007
Cl3	-1.108	-0.129	0.005
H4	0.449	1.654	0.149
H5	1.599	-1.064	-0.732
H6	2.536	0.332	-0.178
H7	1.753	-0.737	0.989

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4803	1.7121	1.0771	2.1340	2.1154	2.1455
C2	1.4803		2.7548	2.2633	1.0905	1.0888	1.0956
Cl3	1.7121	2.7548		2.3717	2.9577	3.6779	3.0862
H4	1.0771	2.2633	2.3717		3.0800	2.4923	2.8504
H5	2.1340	1.0905	2.9577	3.0800		1.7696	1.7582
H6	2.1154	1.0888	3.6779	2.4923	1.7696		1.7656
H7	2.1455	1.0956	3.0862	2.8504	1.7582	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.316	C1	C2	H6	109.922
C1	C2	H7	111.933	C2	C1	Cl3	119.114
C2	C1	H4	123.740	H5	C2	H6	108.589
H5	C2	H7	107.079	H6	C2	H7	107.861

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.262
2	C	-0.216
3	Cl	-0.171
4	H	0.169
5	H	0.163
6	H	0.153
7	H	0.163

	x	y	z	Total
	1.499	0.337	0.202	1.550
CHELPG
AIM
ESP

	x	y	z
x	7.388	0.234	-0.007
y	0.234	5.531	-0.061
z	-0.007	-0.061	4.894

<r²>	75.583
(<r²>)^1/2	8.694

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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