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	hartrees
Energy at 0K	-538.563953
Energy at 298.15K	-538.567336
HF Energy	-538.563953
Nuclear repulsion energy	95.298501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3112	3.87
2	A	3124	3003	8.77
3	A	3069	2951	10.79
4	A	2998	2882	18.94
5	A	1472	1415	3.51
6	A	1452	1396	9.77
7	A	1401	1347	8.31
8	A	1297	1247	37.83
9	A	1131	1087	4.42
10	A	1042	1002	17.31
11	A	993	955	0.53
12	A	749	721	23.49
13	A	361	347	8.70
14	A	292	281	22.10
15	A	137	132	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.442	0.594	-0.053
C2	1.640	-0.262	0.007
Cl3	-1.107	-0.128	0.004
H4	0.448	1.658	0.132
H5	1.599	-1.059	-0.741
H6	2.535	0.336	-0.174
H7	1.752	-0.748	0.985

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4739	1.7102	1.0794	2.1319	2.1122	2.1438
C2	1.4739		2.7504	2.2634	1.0934	1.0913	1.0983
Cl3	1.7102	2.7504		2.3715	2.9570	3.6757	3.0857
H4	1.0794	2.2634	2.3715		3.0768	2.4890	2.8662
H5	2.1319	1.0934	2.9570	3.0768		1.7732	1.7610
H6	2.1122	1.0913	3.6757	2.4890	1.7732		1.7692
H7	2.1438	1.0983	3.0857	2.8662	1.7610	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.414	C1	C2	H6	109.955
C1	C2	H7	112.077	C2	C1	Cl3	119.303
C2	C1	H4	124.126	H5	C2	H6	108.513
H5	C2	H7	106.926	H6	C2	H7	107.799

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

using model chemistry: PBE1PBE/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	-0.379
2	C	-0.583
3	Cl	-0.147
4	H	0.360
5	H	0.263
6	H	0.235
7	H	0.251

	x	y	z	Total
	1.530	0.351	0.176	1.580
CHELPG
AIM
ESP

	x	y	z
x	7.572	0.187	0.006
y	0.187	5.733	-0.061
z	0.006	-0.061	5.039

<r²>	75.272
(<r²>)^1/2	8.676

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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