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	hartrees
Energy at 0K	-538.831490
Energy at 298.15K	-538.834871
HF Energy	-538.831490
Nuclear repulsion energy	94.753716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3109	5.72
2	A	3091	2988	12.69
3	A	3040	2939	14.63
4	A	2969	2870	22.62
5	A	1481	1432	2.74
6	A	1462	1413	8.22
7	A	1410	1363	4.76
8	A	1297	1253	39.58
9	A	1114	1077	4.01
10	A	1037	1003	19.51
11	A	1002	969	0.75
12	A	722	698	28.15
13	A	363	351	10.79
14	A	298	288	21.70
15	A	138	133	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.596	-0.055
C2	1.651	-0.264	0.007
Cl3	-1.116	-0.128	0.005
H4	0.454	1.656	0.139
H5	1.607	-1.068	-0.731
H6	2.544	0.333	-0.184
H7	1.771	-0.739	0.989

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4790	1.7259	1.0778	2.1371	2.1153	2.1496
C2	1.4790		2.7706	2.2661	1.0925	1.0907	1.0980
Cl3	1.7259	2.7706		2.3810	2.9737	3.6940	3.1111
H4	1.0778	2.2661	2.3810		3.0834	2.4945	2.8624
H5	2.1371	1.0925	2.9737	3.0834		1.7715	1.7595
H6	2.1153	1.0907	3.6940	2.4945	1.7715		1.7672
H7	2.1496	1.0980	3.1111	2.8624	1.7595	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.536	C1	C2	H6	109.883
C1	C2	H7	112.213	C2	C1	Cl3	119.448
C2	C1	H4	124.075	H5	C2	H6	108.471
H5	C2	H7	106.883	H6	C2	H7	107.690

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

using model chemistry: B3LYPultrafine/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	-0.122
2	C	-0.252
3	Cl	-0.092
4	H	0.141
5	H	0.113
6	H	0.104
7	H	0.108

	x	y	z	Total
	1.495	0.344	0.189	1.546
CHELPG
AIM
ESP

	x	y	z
x	7.049	0.305	0.010
y	0.305	4.969	-0.021
z	0.010	-0.021	4.043

<r²>	76.071
(<r²>)^1/2	8.722

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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