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	hartrees
Energy at 0K	-536.230783
Energy at 298.15K	-536.234132
HF Energy	-536.230783
Nuclear repulsion energy	94.659737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3105	3.70
2	A	3149	2991	7.10
3	A	3096	2940	10.02
4	A	3027	2875	11.95
5	A	1551	1473	5.72
6	A	1534	1457	13.28
7	A	1467	1393	12.82
8	A	1328	1261	36.10
9	A	1130	1073	3.93
10	A	1072	1018	27.79
11	A	1045	992	3.79
12	A	727	690	29.21
13	A	364	345	6.48
14	A	280	266	43.70
15	A	126	120	5.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.603	-0.048
C2	1.650	-0.268	0.006
Cl3	-1.115	-0.129	0.004
H4	0.462	1.670	0.120
H5	1.600	-1.057	-0.754
H6	2.550	0.330	-0.170
H7	1.754	-0.762	0.984

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4863	1.7252	1.0801	2.1408	2.1242	2.1531
C2	1.4863		2.7682	2.2756	1.0965	1.0942	1.1008
Cl3	1.7252	2.7682		2.3950	2.9672	3.6971	3.0967
H4	1.0801	2.2756	2.3950		3.0809	2.4975	2.8859
H5	2.1408	1.0965	2.9672	3.0809		1.7792	1.7695
H6	2.1242	1.0942	3.6971	2.4975	1.7792		1.7767
H7	2.1531	1.1008	3.0967	2.8859	1.7695	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.071	C1	C2	H6	109.879
C1	C2	H7	111.798	C2	C1	Cl3	118.892
C2	C1	H4	124.153	H5	C2	H6	108.615
H5	C2	H7	107.276	H6	C2	H7	108.082

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

using model chemistry: mPW1PW91/3-21G*

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	-0.322
2	C	-0.679
3	Cl	0.010
4	H	0.258
5	H	0.249
6	H	0.240
7	H	0.244

	x	y	z	Total
	1.614	0.379	0.214	1.672
CHELPG
AIM
ESP

	x	y	z
x	5.755	0.436	0.004
y	0.436	3.872	0.011
z	0.004	0.011	2.770

<r²>	75.865
(<r²>)^1/2	8.710

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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