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	hartrees
Energy at 0K	-535.979065
Energy at 298.15K	-535.982410
HF Energy	-535.979065
Nuclear repulsion energy	94.703327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3136	3.45
2	A	3145	3021	6.64
3	A	3090	2968	9.58
4	A	3021	2901	11.49
5	A	1545	1484	5.72
6	A	1528	1467	13.46
7	A	1461	1404	13.44
8	A	1325	1273	35.69
9	A	1129	1085	3.79
10	A	1072	1030	28.31
11	A	1041	1000	3.61
12	A	730	701	28.72
13	A	364	349	5.94
14	A	277	266	44.26
15	A	123	118	5.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.603	-0.046
C2	1.649	-0.267	0.006
Cl3	-1.113	-0.129	0.004
H4	0.462	1.672	0.117
H5	1.599	-1.055	-0.757
H6	2.550	0.331	-0.167
H7	1.751	-0.766	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4858	1.7233	1.0814	2.1415	2.1252	2.1539
C2	1.4858		2.7656	2.2765	1.0979	1.0954	1.1022
Cl3	1.7233	2.7656		2.3953	2.9659	3.6961	3.0936
H4	1.0814	2.2765	2.3953		3.0815	2.4980	2.8908
H5	2.1415	1.0979	2.9659	3.0815		1.7814	1.7712
H6	2.1252	1.0954	3.6961	2.4980	1.7814		1.7788
H7	2.1539	1.1022	3.0936	2.8908	1.7712	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.068	C1	C2	H6	109.918
C1	C2	H7	111.804	C2	C1	Cl3	118.854
C2	C1	H4	124.180	H5	C2	H6	108.619
H5	C2	H7	107.229	H6	C2	H7	108.081

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

using model chemistry: PBE1PBE/3-21G

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	-0.326
2	C	-0.682
3	Cl	0.014
4	H	0.259
5	H	0.250
6	H	0.241
7	H	0.245

	x	y	z	Total
	1.598	0.374	0.210	1.654
CHELPG
AIM
ESP

	x	y	z
x	5.763	0.432	0.005
y	0.432	3.885	0.010
z	0.005	0.010	2.775

<r²>	75.818
(<r²>)^1/2	8.707

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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