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	hartrees
Energy at 0K	-538.728827
Energy at 298.15K	-538.732234
HF Energy	-538.728827
Nuclear repulsion energy	94.210917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	11.35
2	A	3070	3070	15.34
3	A	3017	3017	19.73
4	A	2934	2934	28.18
5	A	1466	1466	2.10
6	A	1445	1445	6.87
7	A	1390	1390	3.64
8	A	1283	1283	42.04
9	A	1104	1104	4.84
10	A	1018	1018	23.72
11	A	984	984	0.70
12	A	706	706	32.14
13	A	383	383	23.72
14	A	316	316	13.42
15	A	149	149	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.601	-0.070
C2	1.658	-0.266	0.009
Cl3	-1.122	-0.129	0.006
H4	0.459	1.660	0.176
H5	1.605	-1.094	-0.713
H6	2.555	0.329	-0.208
H7	1.788	-0.718	1.010

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4862	1.7376	1.0870	2.1480	2.1234	2.1652
C2	1.4862		2.7830	2.2747	1.0998	1.0985	1.1060
Cl3	1.7376	2.7830		2.3933	2.9808	3.7113	3.1346
H4	1.0870	2.2747	2.3933		3.1125	2.5115	2.8493
H5	2.1480	1.0998	2.9808	3.1125		1.7846	1.7729
H6	2.1234	1.0985	3.7113	2.5115	1.7846		1.7796
H7	2.1652	1.1060	3.1346	2.8493	1.7729	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.457	C1	C2	H6	109.567
C1	C2	H7	112.469	C2	C1	Cl3	119.165
C2	C1	H4	123.510	H5	C2	H6	108.543
H5	C2	H7	106.982	H6	C2	H7	107.663

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

using model chemistry: B97D3/6-31G**

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	-0.211
2	C	-0.337
3	Cl	-0.016
4	H	0.153
5	H	0.142
6	H	0.132
7	H	0.136

	x	y	z	Total
	1.558	0.336	0.249	1.613
CHELPG
AIM
ESP

	x	y	z
x	6.358	0.398	0.007
y	0.398	4.273	0.016
z	0.007	0.016	3.171

<r²>	76.344
(<r²>)^1/2	8.737

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

using model chemistry: B97D3/6-31G**

States and conformations

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