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	hartrees
Energy at 0K	-537.446418
Energy at 298.15K	-537.450143
HF Energy	-537.446418
Nuclear repulsion energy	92.744686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3058	9.25
2	A	3282	2938	12.38
3	A	3253	2912	17.94
4	A	3185	2852	15.34
5	A	1642	1470	6.12
6	A	1629	1459	12.13
7	A	1588	1422	9.86
8	A	1400	1254	64.44
9	A	1211	1084	2.67
10	A	1149	1029	5.66
11	A	1118	1001	19.35
12	A	701	627	44.35
13	A	572	512	41.67
14	A	352	315	1.89
15	A	181	162	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.628	-0.104
C2	1.672	-0.284	0.015
Cl3	-1.146	-0.126	0.008
H4	0.500	1.630	0.271
H5	1.603	-1.102	-0.691
H6	2.582	0.268	-0.188
H7	1.751	-0.710	1.011

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4889	1.8158	1.0697	2.1328	2.1133	2.1438
C2	1.4889		2.8227	2.2596	1.0823	1.0837	1.0861
Cl3	1.8158	2.8227		2.4214	2.9988	3.7543	3.1212
H4	1.0697	2.2596	2.4214		3.0991	2.5308	2.7555
H5	2.1328	1.0823	2.9988	3.0991		1.7574	1.7526
H6	2.1133	1.0837	3.7543	2.5308	1.7574		1.7564
H7	2.1438	1.0861	3.1212	2.7555	1.7526	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.107	C1	C2	H6	109.453
C1	C2	H7	111.772	C2	C1	Cl3	116.982
C2	C1	H4	123.212	H5	C2	H6	108.458
H5	C2	H7	107.851	H6	C2	H7	108.091

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

using model chemistry: ROHF/6-31G

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	-0.240
2	C	-0.489
3	Cl	-0.052
4	H	0.213
5	H	0.196
6	H	0.183
7	H	0.189

	x	y	z	Total
	2.536	0.690	0.362	2.653
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	78.665
(<r²>)^1/2	8.869

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

using model chemistry: ROHF/6-31G

States and conformations

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