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	hartrees
Energy at 0K	-538.603332
Energy at 298.15K	-538.606797
HF Energy	-538.435901
Nuclear repulsion energy	95.000779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3111	5.89
2	A	3128	3001	11.36
3	A	3080	2955	13.23
4	A	3005	2883	19.53
5	A	1495	1435	2.71
6	A	1477	1417	8.29
7	A	1419	1362	5.08
8	A	1312	1258	39.46
9	A	1125	1079	3.82
10	A	1047	1004	18.47
11	A	1011	970	0.77
12	A	737	707	26.60
13	A	384	368	19.84
14	A	319	306	12.49
15	A	152	146	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.599	-0.065
C2	1.645	-0.265	0.008
Cl3	-1.111	-0.128	0.005
H4	0.454	1.652	0.163
H5	1.590	-1.079	-0.715
H6	2.539	0.323	-0.197
H7	1.763	-0.720	0.998

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4800	1.7205	1.0766	2.1326	2.1150	2.1459
C2	1.4800		2.7599	2.2618	1.0901	1.0889	1.0956
Cl3	1.7205	2.7599		2.3755	2.9531	3.6833	3.0975
H4	1.0766	2.2618	2.3755		3.0849	2.4982	2.8346
H5	2.1326	1.0901	2.9531	3.0849		1.7698	1.7583
H6	2.1150	1.0889	3.6833	2.4982	1.7698		1.7655
H7	2.1459	1.0956	3.0975	2.8346	1.7583	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.244	C1	C2	H6	109.897
C1	C2	H7	111.979	C2	C1	Cl3	118.968
C2	C1	H4	123.661	H5	C2	H6	108.632
H5	C2	H7	107.115	H6	C2	H7	107.837

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

using model chemistry: B2PLYP/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	-0.134
2	C	-0.284
3	Cl	-0.092
4	H	0.156
5	H	0.123
6	H	0.114
7	H	0.117

	x	y	z	Total
	1.476	0.344	0.222	1.532
CHELPG
AIM
ESP

	x	y	z
x	6.882	0.327	-0.000
y	0.327	4.897	-0.018
z	-0.000	-0.018	4.000

<r²>	75.680
(<r²>)^1/2	8.699