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	hartrees
Energy at 0K	-535.803750
Energy at 298.15K	-535.807183
HF Energy	-535.803750
Nuclear repulsion energy	92.047207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3144	4.58
2	A	3050	3022	5.28
3	A	3005	2978	7.41
4	A	2919	2892	11.84
5	A	1496	1483	5.38
6	A	1476	1463	13.09
7	A	1410	1397	12.49
8	A	1248	1237	47.08
9	A	1099	1089	6.70
10	A	1016	1007	16.70
11	A	1004	995	17.15
12	A	642	636	38.38
13	A	396	392	48.96
14	A	314	311	6.77
15	A	172	170	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	0.637	-0.090
C2	1.670	-0.290	0.012
Cl3	-1.151	-0.127	0.007
H4	0.510	1.677	0.236
H5	1.581	-1.117	-0.715
H6	2.605	0.263	-0.192
H7	1.756	-0.746	1.023

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4848	1.8343	1.0902	2.1459	2.1258	2.1663
C2	1.4848		2.8252	2.2946	1.1051	1.1052	1.1121
Cl3	1.8343	2.8252		2.4621	2.9943	3.7807	3.1411
H4	1.0902	2.2946	2.4621		3.1402	2.5634	2.8358
H5	2.1459	1.1051	2.9943	3.1402		1.7963	1.7862
H6	2.1258	1.1052	3.7807	2.5634	1.7963		1.7926
H7	2.1663	1.1121	3.1411	2.8358	1.7862	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.057	C1	C2	H6	109.453
C1	C2	H7	112.271	C2	C1	Cl3	116.295
C2	C1	H4	125.325	H5	C2	H6	108.717
H5	C2	H7	107.332	H6	C2	H7	107.889

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.359
2	C	-0.641
3	Cl	0.031
4	H	0.250
5	H	0.246
6	H	0.235
7	H	0.237

	x	y	z	Total
	2.057	0.383	0.421	2.134
CHELPG
AIM
ESP

	x	y	z
x	6.303	0.549	-0.019
y	0.549	3.800	0.015
z	-0.019	0.015	2.588

<r²>	78.969
(<r²>)^1/2	8.886

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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