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	hartrees
Energy at 0K	-538.795754
Energy at 298.15K	-538.799249
HF Energy	-538.795754
Nuclear repulsion energy	94.181902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3114	8.84
2	A	3115	3029	11.69
3	A	3066	2981	15.70
4	A	2976	2894	24.39
5	A	1468	1428	2.07
6	A	1451	1410	7.27
7	A	1393	1355	2.78
8	A	1280	1244	43.53
9	A	1118	1087	4.88
10	A	1025	996	21.42
11	A	989	962	0.61
12	A	721	701	32.30
13	A	419	408	28.98
14	A	325	316	4.63
15	A	161	157	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.605	-0.080
C2	1.655	-0.268	0.010
Cl3	-1.120	-0.129	0.007
H4	0.457	1.660	0.202
H5	1.584	-1.119	-0.687
H6	2.556	0.316	-0.235
H7	1.790	-0.687	1.028

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4871	1.7392	1.0923	2.1485	2.1271	2.1640
C2	1.4871		2.7784	2.2783	1.1022	1.1019	1.1091
Cl3	1.7392	2.7784		2.3926	2.9620	3.7109	3.1348
H4	1.0923	2.2783	2.3926		3.1280	2.5308	2.8233
H5	2.1485	1.1022	2.9620	3.1280		1.7914	1.7807
H6	2.1271	1.1019	3.7109	2.5308	1.7914		1.7857
H7	2.1640	1.1091	3.1348	2.8233	1.7807	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.279	C1	C2	H6	109.592
C1	C2	H7	112.104	C2	C1	Cl3	118.687
C2	C1	H4	123.354	H5	C2	H6	108.732
H5	C2	H7	107.270	H6	C2	H7	107.733

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.161
2	C	-0.007
3	Cl	-0.081
4	H	0.077
5	H	0.060
6	H	0.053
7	H	0.059

	x	y	z	Total
	1.547	0.321	0.279	1.604
CHELPG
AIM
ESP

	x	y	z
x	6.427	0.392	-0.004
y	0.392	4.345	0.016
z	-0.004	0.016	3.246

<r²>	76.342
(<r²>)^1/2	8.737

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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