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	hartrees
Energy at 0K	-538.206043
Energy at 298.15K	-538.209586
HF Energy	-537.562082
Nuclear repulsion energy	95.797016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3089	3.54
2	A	3183	3001	6.79
3	A	3135	2955	7.77
4	A	3054	2879	13.25
5	A	1508	1422	3.55
6	A	1492	1406	9.85
7	A	1427	1345	7.99
8	A	1327	1251	36.60
9	A	1146	1080	4.14
10	A	1063	1003	16.66
11	A	1012	954	0.48
12	A	774	729	21.27
13	A	401	378	21.80
14	A	331	312	9.20
15	A	171	161	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	0.599	-0.070
C2	1.630	-0.263	0.009
Cl3	-1.098	-0.129	0.006
H4	0.447	1.647	0.175
H5	1.578	-1.071	-0.718
H6	2.525	0.321	-0.184
H7	1.732	-0.721	0.996

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4767	1.6981	1.0762	2.1255	2.1127	2.1369
C2	1.4767		2.7312	2.2530	1.0880	1.0867	1.0929
Cl3	1.6981	2.7312		2.3603	2.9277	3.6561	3.0564
H4	1.0762	2.2530	2.3603		3.0764	2.4909	2.8167
H5	2.1255	1.0880	2.9277	3.0764		1.7670	1.7564
H6	2.1127	1.0867	3.6561	2.4909	1.7670		1.7631
H7	2.1369	1.0929	3.0564	2.8167	1.7564	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.037	C1	C2	H6	110.080
C1	C2	H7	111.662	C2	C1	Cl3	118.529
C2	C1	H4	123.136	H5	C2	H6	108.684
H5	C2	H7	107.281	H6	C2	H7	107.975

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

using model chemistry: MP2=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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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