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	hartrees
Energy at 0K	-538.813014
Energy at 298.15K	-538.816417
HF Energy	-538.813014
Nuclear repulsion energy	94.396357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3112	7.22
2	A	3094	2992	13.26
3	A	3044	2943	16.42
4	A	2970	2871	23.56
5	A	1482	1432	3.28
6	A	1462	1413	9.43
7	A	1410	1363	6.15
8	A	1298	1255	41.77
9	A	1115	1078	3.96
10	A	1037	1002	24.67
11	A	1001	967	0.70
12	A	715	692	33.82
13	A	369	356	16.41
14	A	304	294	23.63
15	A	147	142	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.599	-0.061
C2	1.656	-0.265	0.008
Cl3	-1.121	-0.128	0.005
H4	0.454	1.658	0.152
H5	1.612	-1.074	-0.729
H6	2.551	0.331	-0.186
H7	1.775	-0.736	0.995

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4820	1.7363	1.0800	2.1413	2.1177	2.1542
C2	1.4820		2.7806	2.2725	1.0947	1.0930	1.1004
Cl3	1.7363	2.7806		2.3859	2.9839	3.7059	3.1202
H4	1.0800	2.2725	2.3859		3.0949	2.5045	2.8611
H5	2.1413	1.0947	2.9839	3.0949		1.7749	1.7648
H6	2.1177	1.0930	3.7059	2.5045	1.7749		1.7714
H7	2.1542	1.1004	3.1202	2.8611	1.7648	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.528	C1	C2	H6	109.734
C1	C2	H7	112.224	C2	C1	Cl3	119.331
C2	C1	H4	124.255	H5	C2	H6	108.447
H5	C2	H7	107.024	H6	C2	H7	107.724

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

using model chemistry: B3LYP/6-311G**

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	-0.246
2	C	-0.262
3	Cl	-0.051
4	H	0.168
5	H	0.136
6	H	0.124
7	H	0.131

	x	y	z	Total
	1.663	0.360	0.233	1.717
CHELPG
AIM
ESP

	x	y	z
x	6.688	0.465	-0.006
y	0.465	4.432	-0.016
z	-0.006	-0.016	3.342

<r²>	76.677
(<r²>)^1/2	8.757

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

using model chemistry: B3LYP/6-311G**

States and conformations

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