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	hartrees
Energy at 0K	-538.467001
Energy at 298.15K	-538.470378
HF Energy	-538.467001
Nuclear repulsion energy	94.110357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3127	6.05
2	A	3055	3038	7.75
3	A	2994	2977	11.75
4	A	2904	2887	23.65
5	A	1399	1391	2.36
6	A	1377	1369	8.88
7	A	1333	1325	6.24
8	A	1237	1229	39.49
9	A	1103	1096	5.76
10	A	996	990	20.86
11	A	946	941	1.09
12	A	720	716	26.79
13	A	370	368	19.84
14	A	309	307	15.45
15	A	147	146	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.600	-0.067
C2	1.655	-0.265	0.008
Cl3	-1.121	-0.129	0.006
H4	0.456	1.674	0.168
H5	1.600	-1.107	-0.714
H6	2.563	0.331	-0.216
H7	1.794	-0.720	1.019

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4836	1.7358	1.0990	2.1567	2.1331	2.1735
C2	1.4836		2.7796	2.2855	1.1108	1.1089	1.1177
Cl3	1.7358	2.7796		2.4010	2.9797	3.7195	3.1427
H4	1.0990	2.2855	2.4010		3.1339	2.5279	2.8721
H5	2.1567	1.1108	2.9797	3.1339		1.8014	1.7868
H6	2.1331	1.1089	3.7195	2.5279	1.8014		1.7947
H7	2.1735	1.1177	3.1427	2.8721	1.7868	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.657	C1	C2	H6	109.887
C1	C2	H7	112.588	C2	C1	Cl3	119.188
C2	C1	H4	123.807	H5	C2	H6	108.495
H5	C2	H7	106.603	H6	C2	H7	107.414

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.171
2	C	-0.013
3	Cl	-0.051
4	H	0.066
5	H	0.058
6	H	0.052
7	H	0.058

	x	y	z	Total
	1.401	0.255	0.242	1.445
CHELPG
AIM
ESP

	x	y	z
x	6.670	0.336	0.020
y	0.336	4.472	0.005
z	0.020	0.005	3.303

<r²>	76.516
(<r²>)^1/2	8.747

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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