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	hartrees
Energy at 0K	-538.757998
Energy at 298.15K	-538.761417
HF Energy	-538.757998
Nuclear repulsion energy	94.876467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3109	5.00
2	A	3154	3002	9.86
3	A	3101	2951	12.20
4	A	3022	2877	20.01
5	A	1489	1418	4.26
6	A	1470	1399	11.44
7	A	1420	1351	10.70
8	A	1315	1252	40.75
9	A	1137	1082	4.69
10	A	1052	1001	23.84
11	A	1001	953	0.64
12	A	749	713	28.78
13	A	371	353	15.07
14	A	304	289	26.60
15	A	149	142	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.596	-0.057
C2	1.648	-0.264	0.007
Cl3	-1.113	-0.128	0.005
H4	0.452	1.659	0.143
H5	1.608	-1.065	-0.737
H6	2.542	0.337	-0.179
H7	1.764	-0.742	0.991

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4798	1.7200	1.0817	2.1384	2.1156	2.1510
C2	1.4798		2.7649	2.2687	1.0947	1.0928	1.0996
Cl3	1.7200	2.7649		2.3797	2.9720	3.6891	3.1029
H4	1.0817	2.2687	2.3797		3.0874	2.4937	2.8647
H5	2.1384	1.0947	2.9720	3.0874		1.7747	1.7648
H6	2.1156	1.0928	3.6891	2.4937	1.7747		1.7717
H7	2.1510	1.0996	3.1029	2.8647	1.7648	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.449	C1	C2	H6	109.727
C1	C2	H7	112.166	C2	C1	Cl3	119.368
C2	C1	H4	123.933	H5	C2	H6	108.450
H5	C2	H7	107.076	H6	C2	H7	107.821

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.147
2	C	-0.636
3	Cl	0.014
4	H	0.202
5	H	0.193
6	H	0.184
7	H	0.190

	x	y	z	Total
	1.631	0.365	0.231	1.687
CHELPG
AIM
ESP

	x	y	z
x	6.576	0.346	0.004
y	0.346	4.793	-0.063
z	0.004	-0.063	4.027

<r²>	75.857
(<r²>)^1/2	8.710

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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