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	hartrees
Energy at 0K	-538.711414
Energy at 298.15K	-538.714815
HF Energy	-538.711414
Nuclear repulsion energy	93.145435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3143	4.95
2	A	3161	3015	9.45
3	A	3109	2965	13.44
4	A	3025	2885	16.04
5	A	1528	1457	5.99
6	A	1506	1437	13.67
7	A	1462	1395	12.23
8	A	1314	1253	50.85
9	A	1160	1107	5.04
10	A	1065	1015	26.92
11	A	1037	989	1.82
12	A	689	657	39.45
13	A	367	350	27.57
14	A	307	293	27.65
15	A	146	139	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.610	-0.062
C2	1.668	-0.276	0.008
Cl3	-1.141	-0.126	0.005
H4	0.487	1.666	0.160
H5	1.611	-1.081	-0.730
H6	2.574	0.304	-0.184
H7	1.779	-0.752	0.993

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4745	1.7924	1.0794	2.1351	2.1085	2.1511
C2	1.4745		2.8133	2.2783	1.0940	1.0927	1.0995
Cl3	1.7924	2.8133		2.4266	3.0043	3.7449	3.1460
H4	1.0794	2.2783	2.4266		3.0990	2.5163	2.8657
H5	2.1351	1.0940	3.0043	3.0990		1.7730	1.7627
H6	2.1085	1.0927	3.7449	2.5163	1.7730		1.7699
H7	2.1511	1.0995	3.1460	2.8657	1.7627	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.599	C1	C2	H6	109.536
C1	C2	H7	112.563	C2	C1	Cl3	118.564
C2	C1	H4	125.560	H5	C2	H6	108.344
H5	C2	H7	106.947	H6	C2	H7	107.678

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

using model chemistry: B1B95/6-31G

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	-0.313
2	C	-0.482
3	Cl	0.022
4	H	0.207
5	H	0.194
6	H	0.184
7	H	0.189

	x	y	z	Total
	2.051	0.465	0.286	2.122
CHELPG
AIM
ESP

	x	y	z
x	6.098	0.551	-0.004
y	0.551	3.870	0.006
z	-0.004	0.006	2.713

<r²>	77.868
(<r²>)^1/2	8.824

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

using model chemistry: B1B95/6-31G

States and conformations

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