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	hartrees
Energy at 0K	-537.449947
Energy at 298.15K	-537.453549
HF Energy	-537.449947
Nuclear repulsion energy	92.713986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3086	6.79
2	A	3277	2959	13.28
3	A	3244	2929	18.65
4	A	3172	2864	17.13
5	A	1640	1481	5.74
6	A	1627	1469	11.89
7	A	1585	1431	9.05
8	A	1390	1255	68.46
9	A	1209	1092	2.67
10	A	1137	1027	6.36
11	A	1116	1007	14.06
12	A	686	619	46.54
13	A	459	414	35.29
14	A	343	310	2.96
15	A	168	152	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.623	-0.083
C2	1.677	-0.282	0.012
Cl3	-1.148	-0.127	0.006
H4	0.496	1.650	0.215
H5	1.610	-1.088	-0.709
H6	2.583	0.278	-0.184
H7	1.764	-0.729	0.999

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4873	1.8129	1.0694	2.1322	2.1135	2.1439
C2	1.4873		2.8292	2.2732	1.0828	1.0837	1.0870
Cl3	1.8129	2.8292		2.4292	3.0066	3.7580	3.1352
H4	1.0694	2.2732	2.4292		3.0960	2.5290	2.8075
H5	2.1322	1.0828	3.0066	3.0960		1.7575	1.7518
H6	2.1135	1.0837	3.7580	2.5290	1.7575		1.7566
H7	2.1439	1.0870	3.1352	2.8075	1.7518	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.146	C1	C2	H6	109.587
C1	C2	H7	111.833	C2	C1	Cl3	117.688
C2	C1	H4	124.725	H5	C2	H6	108.437
H5	C2	H7	107.675	H6	C2	H7	108.046

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

using model chemistry: HF/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	-0.249
2	C	-0.487
3	Cl	-0.044
4	H	0.214
5	H	0.196
6	H	0.182
7	H	0.188

	x	y	z	Total
	2.479	0.699	0.292	2.592
CHELPG
AIM
ESP

	x	y	z
x	5.762	0.689	-0.040
y	0.689	3.688	0.057
z	-0.040	0.057	2.630

<r²>	78.838
(<r²>)^1/2	8.879

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

using model chemistry: HF/6-31G

States and conformations

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