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	hartrees
Energy at 0K	-532.804612
Energy at 298.15K	-532.808112
HF Energy	-532.804612
Nuclear repulsion energy	92.819648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3549	1.88
2	A	3513	3513	0.94
3	A	3489	3489	1.32
4	A	3361	3361	0.69
5	A	1676	1676	3.14
6	A	1664	1664	5.57
7	A	1572	1572	3.24
8	A	1401	1401	54.00
9	A	1202	1202	6.27
10	A	1124	1124	17.06
11	A	1105	1105	5.99
12	A	809	809	21.89
13	A	556	556	12.21
14	A	326	326	1.76
15	A	162	162	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.632	-0.118
C2	1.673	-0.283	0.016
Cl3	-1.136	-0.130	0.009
H4	0.495	1.646	0.303
H5	1.582	-1.141	-0.661
H6	2.583	0.276	-0.236
H7	1.776	-0.665	1.043

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5153	1.7845	1.0986	2.1607	2.1435	2.1746
C2	1.5153		2.8137	2.2787	1.0969	1.0974	1.1008
Cl3	1.7845	2.8137		2.4294	2.9767	3.7495	3.1363
H4	1.0986	2.2787	2.4294		3.1433	2.5549	2.7444
H5	2.1607	1.0969	2.9767	3.1433		1.7866	1.7800
H6	2.1435	1.0974	3.7495	2.5549	1.7866		1.7820
H7	2.1746	1.1008	3.1363	2.7444	1.7800	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.594	C1	C2	H6	109.205
C1	C2	H7	111.469	C2	C1	Cl3	116.772
C2	C1	H4	120.488	H5	C2	H6	109.017
H5	C2	H7	108.176	H6	C2	H7	108.319

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

using model chemistry: M06-2X/STO-3G

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	-0.008
2	C	-0.220
3	Cl	-0.143
4	H	0.095
5	H	0.094
6	H	0.091
7	H	0.091

	x	y	z	Total
	2.034	0.559	0.246	2.124
CHELPG
AIM
ESP

	x	y	z
x	3.250	0.453	-0.043
y	0.453	1.881	0.056
z	-0.043	0.056	1.202

<r²>	76.984
(<r²>)^1/2	8.774

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

using model chemistry: M06-2X/STO-3G

States and conformations

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