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	hartrees
Energy at 0K	-538.776965
Energy at 298.15K	-538.780429
HF Energy	-538.776965
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3238	4.08
2	A	3129	3129	10.85
3	A	3073	3073	11.99
4	A	3002	3002	17.99
5	A	1494	1494	4.43
6	A	1472	1472	9.99
7	A	1420	1420	7.25
8	A	1295	1295	37.47
9	A	1126	1126	3.95
10	A	1048	1048	16.57
11	A	1011	1011	0.47
12	A	751	751	22.87
13	A	368	368	9.05
14	A	308	308	23.59
15	A	170	170	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.594	-0.048
C2	1.643	-0.262	0.006
Cl3	-1.108	-0.129	0.004
H4	0.448	1.659	0.120
H5	1.607	-1.050	-0.749
H6	2.535	0.340	-0.166
H7	1.753	-0.754	0.980

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4784	1.7080	1.0786	2.1348	2.1149	2.1449
C2	1.4784		2.7546	2.2650	1.0924	1.0898	1.0967
Cl3	1.7080	2.7546		2.3730	2.9644	3.6773	3.0870
H4	1.0786	2.2650	2.3730		3.0720	2.4851	2.8745
H5	2.1348	1.0924	2.9644	3.0720		1.7706	1.7605
H6	2.1149	1.0898	3.6773	2.4851	1.7706		1.7672
H7	2.1449	1.0967	3.0870	2.8745	1.7605	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.401	C1	C2	H6	109.954
C1	C2	H7	111.952	C2	C1	Cl3	119.479
C2	C1	H4	123.954	H5	C2	H6	108.465
H5	C2	H7	107.072	H6	C2	H7	107.848

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.302
2	C	-0.216
3	Cl	-0.160
4	H	0.176
5	H	0.172
6	H	0.157
7	H	0.172

	x	y	z	Total
	1.523	0.346	0.167	1.571
CHELPG
AIM
ESP

	x	y	z
x	7.355	0.218	-0.002
y	0.218	5.552	-0.046
z	-0.002	-0.046	4.921

<r²>	75.340
(<r²>)^1/2	8.680

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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