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	hartrees
Energy at 0K	-536.081797
Energy at 298.15K	-536.085255
HF Energy	-536.081797
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3281	2.14
2	A	3159	3159	4.38
3	A	3116	3116	6.42
4	A	3042	3042	7.29
5	A	1551	1551	7.30
6	A	1535	1535	14.97
7	A	1475	1475	17.13
8	A	1294	1294	50.89
9	A	1133	1133	5.91
10	A	1061	1061	12.59
11	A	1044	1044	18.64
12	A	676	676	37.67
13	A	376	376	36.52
14	A	316	316	18.99
15	A	170	170	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	0.632	-0.081
C2	1.664	-0.288	0.011
Cl3	-1.143	-0.127	0.006
H4	0.505	1.673	0.209
H5	1.588	-1.087	-0.734
H6	2.591	0.269	-0.163
H7	1.730	-0.763	1.002

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4832	1.8160	1.0803	2.1347	2.1190	2.1492
C2	1.4832		2.8115	2.2862	1.0954	1.0947	1.1003
Cl3	1.8160	2.8115		2.4486	2.9880	3.7581	3.1060
H4	1.0803	2.2862	2.4486		3.1113	2.5414	2.8388
H5	2.1347	1.0954	2.9880	3.1113		1.7803	1.7716
H6	2.1190	1.0947	3.7581	2.5414	1.7803		1.7778
H7	2.1492	1.1003	3.1060	2.8388	1.7716	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.862	C1	C2	H6	109.650
C1	C2	H7	111.734	C2	C1	Cl3	116.543
C2	C1	H4	125.484	H5	C2	H6	108.754
H5	C2	H7	107.574	H6	C2	H7	108.171

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

using model chemistry: wB97X-D/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	-0.374
2	C	-0.655
3	Cl	0.023
4	H	0.267
5	H	0.252
6	H	0.241
7	H	0.245

	x	y	z	Total
	2.178	0.487	0.381	2.265
CHELPG
AIM
ESP

	x	y	z
x	5.865	0.599	-0.025
y	0.599	3.650	0.028
z	-0.025	0.028	2.503

<r²>	78.202
(<r²>)^1/2	8.843

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

using model chemistry: wB97X-D/3-21G

States and conformations

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