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	hartrees
Energy at 0K	-537.566727
Energy at 298.15K	-537.570538
HF Energy	-537.566727
Nuclear repulsion energy	94.785228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3341	11.68
2	A	3237	3237	16.93
3	A	3207	3207	22.05
4	A	3148	3148	20.26
5	A	1602	1602	2.75
6	A	1590	1590	8.52
7	A	1537	1537	3.93
8	A	1402	1402	43.02
9	A	1182	1182	1.00
10	A	1111	1111	5.93
11	A	1098	1098	15.09
12	A	760	760	32.67
13	A	610	610	22.59
14	A	357	357	1.52
15	A	202	202	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.614	-0.109
C2	1.645	-0.272	0.015
Cl3	-1.112	-0.128	0.009
H4	0.465	1.613	0.277
H5	1.584	-1.098	-0.681
H6	2.543	0.296	-0.195
H7	1.729	-0.682	1.017

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4901	1.7362	1.0710	2.1309	2.1158	2.1392
C2	1.4901		2.7603	2.2394	1.0821	1.0832	1.0865
Cl3	1.7362	2.7603		2.3649	2.9470	3.6850	3.0648
H4	1.0710	2.2394	2.3649		3.0862	2.5055	2.7233
H5	2.1309	1.0821	2.9470	3.0862		1.7604	1.7542
H6	2.1158	1.0832	3.6850	2.5055	1.7604		1.7579
H7	2.1392	1.0865	3.0648	2.7233	1.7542	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.874	C1	C2	H6	109.603
C1	C2	H7	111.286	C2	C1	Cl3	117.437
C2	C1	H4	121.070	H5	C2	H6	108.783
H5	C2	H7	107.981	H6	C2	H7	108.234

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-0.363
2	C	-0.744
3	Cl	-0.220
4	H	0.394
5	H	0.327
6	H	0.298
7	H	0.307

	x	y	z	Total
	1.846	0.484	0.307	1.932
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	75.790
(<r²>)^1/2	8.706

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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