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	hartrees
Energy at 0K	-538.759240
Energy at 298.15K	-538.762514
HF Energy	-538.759240
Nuclear repulsion energy	94.241030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3119	4.43
2	A	3009	2992	12.80
3	A	2950	2934	14.55
4	A	2882	2866	25.23
5	A	1447	1439	3.11
6	A	1424	1416	7.92
7	A	1372	1364	3.69
8	A	1258	1251	36.44
9	A	1079	1073	4.65
10	A	1007	1001	18.70
11	A	974	968	0.59
12	A	695	691	26.26
13	A	348	346	5.02
14	A	270	269	25.83
15	A	126	126	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.596	-0.047
C2	1.661	-0.263	0.006
Cl3	-1.123	-0.129	0.004
H4	0.453	1.668	0.119
H5	1.635	-1.055	-0.758
H6	2.558	0.347	-0.160
H7	1.777	-0.769	0.981

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4859	1.7335	1.0843	2.1523	2.1249	2.1642
C2	1.4859		2.7876	2.2805	1.0997	1.0970	1.1052
Cl3	1.7335	2.7876		2.3931	3.0071	3.7150	3.1269
H4	1.0843	2.2805	2.3931		3.0945	2.5001	2.9043
H5	2.1523	1.0997	3.0071	3.0945		1.7813	1.7678
H6	2.1249	1.0970	3.7150	2.5001	1.7813		1.7771
H7	2.1642	1.1052	3.1269	2.9043	1.7678	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.832	C1	C2	H6	109.790
C1	C2	H7	112.456	C2	C1	Cl3	119.775
C2	C1	H4	124.329	H5	C2	H6	108.372
H5	C2	H7	106.600	H6	C2	H7	107.598

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

using model chemistry: BLYP/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	-0.239
2	C	-0.253
3	Cl	-0.161
4	H	0.174
5	H	0.162
6	H	0.154
7	H	0.162

	x	y	z	Total
	1.477	0.299	0.164	1.516
CHELPG
AIM
ESP

	x	y	z
x	8.014	0.192	0.010
y	0.192	5.860	-0.074
z	0.010	-0.074	5.161

<r²>	77.052
(<r²>)^1/2	8.778

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

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

States and conformations

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