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	hartrees
Energy at 0K	-538.680440
Energy at 298.15K	-538.683871
HF Energy	-538.680440
Nuclear repulsion energy	94.675315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3110	7.85
2	A	3139	3003	11.05
3	A	3088	2955	14.58
4	A	3009	2879	20.66
5	A	1507	1442	3.24
6	A	1487	1423	9.35
7	A	1432	1370	7.06
8	A	1321	1264	41.35
9	A	1136	1087	4.24
10	A	1054	1008	24.04
11	A	1010	966	0.97
12	A	744	712	29.05
13	A	380	364	20.77
14	A	313	299	18.51
15	A	150	144	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.596	-0.063
C2	1.652	-0.264	0.008
Cl3	-1.116	-0.128	0.005
H4	0.454	1.657	0.159
H5	1.605	-1.083	-0.720
H6	2.545	0.334	-0.201
H7	1.781	-0.722	1.002

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4819	1.7242	1.0836	2.1424	2.1190	2.1573
C2	1.4819		2.7711	2.2681	1.0969	1.0954	1.1023
Cl3	1.7242	2.7711		2.3826	2.9731	3.6962	3.1209
H4	1.0836	2.2681	2.3826		3.0983	2.4999	2.8516
H5	2.1424	1.0969	2.9731	3.0983		1.7781	1.7684
H6	2.1190	1.0954	3.6962	2.4999	1.7781		1.7745
H7	2.1573	1.1023	3.1209	2.8516	1.7684	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.482	C1	C2	H6	109.696
C1	C2	H7	112.359	C2	C1	Cl3	119.420
C2	C1	H4	123.530	H5	C2	H6	108.403
H5	C2	H7	107.046	H6	C2	H7	107.691

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

using model chemistry: B3PW91/6-31G*

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	-0.260
2	C	-0.525
3	Cl	-0.010
4	H	0.211
5	H	0.200
6	H	0.190
7	H	0.194

	x	y	z	Total
	1.594	0.378	0.237	1.655
CHELPG
AIM
ESP

	x	y	z
x	6.068	0.414	0.004
y	0.414	4.143	0.013
z	0.004	0.013	3.086

<r²>	75.835
(<r²>)^1/2	8.708

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

using model chemistry: B3PW91/6-31G*

States and conformations

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