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	hartrees
Energy at 0K	-538.637119
Energy at 298.15K	-538.640659
HF Energy	-538.637119
Nuclear repulsion energy	92.987470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3303	4.42
2	A	3162	3162	6.83
3	A	3118	3118	9.94
4	A	3041	3041	11.69
5	A	1532	1532	6.57
6	A	1514	1514	14.16
7	A	1467	1467	12.97
8	A	1317	1317	50.39
9	A	1157	1157	4.00
10	A	1065	1065	26.31
11	A	1044	1044	1.57
12	A	688	688	38.99
13	A	451	451	43.92
14	A	328	328	3.36
15	A	167	167	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.619	-0.078
C2	1.667	-0.280	0.011
Cl3	-1.141	-0.127	0.006
H4	0.493	1.662	0.202
H5	1.592	-1.100	-0.709
H6	2.579	0.285	-0.200
H7	1.772	-0.730	1.008

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4814	1.7986	1.0802	2.1359	2.1159	2.1534
C2	1.4814		2.8126	2.2779	1.0943	1.0934	1.0994
Cl3	1.7986	2.8126		2.4307	2.9884	3.7487	3.1393
H4	1.0802	2.2779	2.4307		3.1099	2.5322	2.8305
H5	2.1359	1.0943	2.9884	3.1099		1.7757	1.7663
H6	2.1159	1.0934	3.7487	2.5322	1.7757		1.7728
H7	2.1534	1.0994	3.1393	2.8305	1.7663	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.154	C1	C2	H6	109.610
C1	C2	H7	112.263	C2	C1	Cl3	117.750
C2	C1	H4	124.817	H5	C2	H6	108.524
H5	C2	H7	107.259	H6	C2	H7	107.897

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

using model chemistry: M06-2X/6-31G

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	-0.289
2	C	-0.473
3	Cl	0.005
4	H	0.203
5	H	0.190
6	H	0.180
7	H	0.184

	x	y	z	Total
	2.132	0.517	0.325	2.217
CHELPG
AIM
ESP

	x	y	z
x	6.031	0.599	-0.025
y	0.599	3.888	0.023
z	-0.025	0.023	2.759

<r²>	78.077
(<r²>)^1/2	8.836

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

using model chemistry: M06-2X/6-31G

States and conformations

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