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	hartrees
Energy at 0K	-538.588527
Energy at 298.15K	-538.591907
HF Energy	-538.588527
Nuclear repulsion energy	95.279956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3114	3.95
2	A	3123	3004	9.06
3	A	3068	2951	11.12
4	A	2997	2882	19.46
5	A	1473	1417	3.51
6	A	1453	1397	9.71
7	A	1402	1349	8.00
8	A	1297	1248	38.05
9	A	1130	1087	4.32
10	A	1042	1002	17.30
11	A	994	956	0.52
12	A	747	718	23.82
13	A	361	347	8.40
14	A	291	280	22.16
15	A	136	131	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.442	0.594	-0.053
C2	1.640	-0.262	0.006
Cl3	-1.108	-0.128	0.004
H4	0.449	1.658	0.131
H5	1.599	-1.058	-0.742
H6	2.535	0.335	-0.173
H7	1.752	-0.749	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4737	1.7112	1.0790	2.1316	2.1119	2.1434
C2	1.4737		2.7511	2.2630	1.0931	1.0909	1.0980
Cl3	1.7112	2.7511		2.3721	2.9578	3.6763	3.0862
H4	1.0790	2.2630	2.3721		3.0759	2.4887	2.8666
H5	2.1316	1.0931	2.9578	3.0759		1.7725	1.7603
H6	2.1119	1.0909	3.6763	2.4887	1.7725		1.7685
H7	2.1434	1.0980	3.0862	2.8666	1.7603	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.428	C1	C2	H6	109.971
C1	C2	H7	112.089	C2	C1	Cl3	119.308
C2	C1	H4	124.149	H5	C2	H6	108.498
H5	C2	H7	106.910	H6	C2	H7	107.786

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

using model chemistry: HSEh1PBE/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	-0.355
2	C	-0.549
3	Cl	-0.147
4	H	0.343
5	H	0.249
6	H	0.218
7	H	0.240

	x	y	z	Total
	1.531	0.353	0.173	1.581
CHELPG
AIM
ESP

	x	y	z
x	7.581	0.188	0.008
y	0.188	5.735	-0.061
z	0.008	-0.061	5.042

<r²>	75.308
(<r²>)^1/2	8.678

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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