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	hartrees
Energy at 0K	-538.635577
Energy at 298.15K	-538.639008
HF Energy	-538.428988
Nuclear repulsion energy	95.271828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3242	4.02
2	A	3129	3129	10.70
3	A	3078	3078	11.57
4	A	3006	3006	18.08
5	A	1499	1499	3.39
6	A	1480	1480	8.99
7	A	1423	1423	5.52
8	A	1313	1313	37.32
9	A	1126	1126	3.90
10	A	1051	1051	17.02
11	A	1009	1009	0.58
12	A	745	745	23.89
13	A	370	370	11.28
14	A	307	307	19.87
15	A	148	148	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.440	0.596	-0.058
C2	1.642	-0.263	0.007
Cl3	-1.108	-0.129	0.005
H4	0.449	1.654	0.144
H5	1.600	-1.061	-0.734
H6	2.534	0.333	-0.176
H7	1.752	-0.740	0.987

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4790	1.7103	1.0766	2.1329	2.1142	2.1442
C2	1.4790		2.7529	2.2621	1.0901	1.0883	1.0951
Cl3	1.7103	2.7529		2.3704	2.9570	3.6755	3.0846
H4	1.0766	2.2621	2.3704		3.0770	2.4898	2.8526
H5	2.1329	1.0901	2.9570	3.0770		1.7686	1.7572
H6	2.1142	1.0883	3.6755	2.4898	1.7686		1.7647
H7	2.1442	1.0951	3.0846	2.8526	1.7572	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.340	C1	C2	H6	109.941
C1	C2	H7	111.953	C2	C1	Cl3	119.174
C2	C1	H4	123.780	H5	C2	H6	108.564
H5	C2	H7	107.054	H6	C2	H7	107.844

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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