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	hartrees
Energy at 0K	-538.801494
Energy at 298.15K	-538.804929
HF Energy	-538.801494
Nuclear repulsion energy	94.887641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3099	5.38
2	A	3135	2991	9.84
3	A	3084	2942	12.17
4	A	3008	2870	19.11
5	A	1485	1417	3.55
6	A	1465	1398	11.68
7	A	1415	1350	9.51
8	A	1307	1247	40.27
9	A	1132	1080	4.53
10	A	1047	999	23.97
11	A	1003	957	0.58
12	A	740	706	30.17
13	A	372	355	16.49
14	A	308	294	22.40
15	A	152	145	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.596	-0.059
C2	1.646	-0.265	0.008
Cl3	-1.114	-0.128	0.005
H4	0.456	1.655	0.149
H5	1.601	-1.069	-0.730
H6	2.540	0.330	-0.184
H7	1.762	-0.736	0.992

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4746	1.7253	1.0791	2.1326	2.1104	2.1451
C2	1.4746		2.7632	2.2630	1.0926	1.0910	1.0978
Cl3	1.7253	2.7632		2.3801	2.9662	3.6877	3.1009
H4	1.0791	2.2630	2.3801		3.0833	2.4924	2.8522
H5	2.1326	1.0926	2.9662	3.0833		1.7713	1.7615
H6	2.1104	1.0910	3.6877	2.4924	1.7713		1.7681
H7	2.1451	1.0978	3.1009	2.8522	1.7615	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.482	C1	C2	H6	109.788
C1	C2	H7	112.169	C2	C1	Cl3	119.226
C2	C1	H4	124.059	H5	C2	H6	108.425
H5	C2	H7	107.063	H6	C2	H7	107.757

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

using model chemistry: mPW1PW91/TZVP

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	-0.164
2	C	-0.330
3	Cl	-0.078
4	H	0.173
5	H	0.139
6	H	0.126
7	H	0.135

	x	y	z	Total
	1.585	0.338	0.238	1.638
CHELPG
AIM
ESP

	x	y	z
x	6.505	0.389	0.011
y	0.389	4.634	-0.038
z	0.011	-0.038	3.822

<r²>	75.713
(<r²>)^1/2	8.701

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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