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	hartrees
Energy at 0K	-535.885582
Energy at 298.15K	-535.889053
HF Energy	-535.885582
Nuclear repulsion energy	92.743287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3151	2.88
2	A	3143	3028	4.27
3	A	3101	2987	6.41
4	A	3023	2912	8.17
5	A	1541	1484	6.33
6	A	1525	1469	14.58
7	A	1461	1407	16.07
8	A	1290	1243	50.85
9	A	1134	1092	5.64
10	A	1053	1014	17.60
11	A	1039	1001	14.70
12	A	663	639	39.41
13	A	393	378	45.12
14	A	322	310	9.10
15	A	170	163	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	0.633	-0.084
C2	1.660	-0.288	0.012
Cl3	-1.141	-0.127	0.006
H4	0.505	1.671	0.218
H5	1.576	-1.097	-0.723
H6	2.589	0.262	-0.176
H7	1.733	-0.753	1.008

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4785	1.8172	1.0811	2.1318	2.1166	2.1485
C2	1.4785		2.8057	2.2832	1.0963	1.0961	1.1018
Cl3	1.8172	2.8057		2.4469	2.9764	3.7549	3.1078
H4	1.0811	2.2832	2.4469		3.1137	2.5458	2.8296
H5	2.1318	1.0963	2.9764	3.1137		1.7813	1.7724
H6	2.1166	1.0961	3.7549	2.5458	1.7813		1.7788
H7	2.1485	1.1018	3.1078	2.8296	1.7724	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.909	C1	C2	H6	109.702
C1	C2	H7	111.914	C2	C1	Cl3	116.336
C2	C1	H4	125.544	H5	C2	H6	108.682
H5	C2	H7	107.476	H6	C2	H7	108.050

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

using model chemistry: HSEh1PBE/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	-0.373
2	C	-0.672
3	Cl	0.027
4	H	0.267
5	H	0.256
6	H	0.245
7	H	0.249

	x	y	z	Total
	2.146	0.465	0.385	2.229
CHELPG
AIM
ESP

	x	y	z
x	5.943	0.580	-0.025
y	0.580	3.673	0.024
z	-0.025	0.024	2.514

<r²>	78.078
(<r²>)^1/2	8.836

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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