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	hartrees
Energy at 0K	-538.764010
Energy at 298.15K	-538.767326
HF Energy	-538.764010
Nuclear repulsion energy	94.015636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3132	6.93
2	A	3012	3003	13.96
3	A	2959	2950	16.31
4	A	2882	2874	28.16
5	A	1445	1441	2.35
6	A	1423	1419	7.33
7	A	1371	1367	3.25
8	A	1258	1254	38.52
9	A	1080	1077	4.51
10	A	1004	1001	20.11
11	A	977	974	0.87
12	A	688	686	28.92
13	A	352	351	10.33
14	A	288	287	22.39
15	A	135	134	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	0.599	-0.056
C2	1.664	-0.265	0.007
Cl3	-1.127	-0.128	0.005
H4	0.459	1.664	0.142
H5	1.623	-1.076	-0.734
H6	2.561	0.337	-0.187
H7	1.791	-0.744	0.995

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4856	1.7430	1.0840	2.1506	2.1244	2.1651
C2	1.4856		2.7936	2.2787	1.0993	1.0974	1.1056
Cl3	1.7430	2.7936		2.3971	3.0005	3.7214	3.1418
H4	1.0840	2.2787	2.3971		3.1037	2.5076	2.8814
H5	2.1506	1.0993	3.0005	3.1037		1.7821	1.7686
H6	2.1244	1.0974	3.7214	2.5076	1.7821		1.7771
H7	2.1651	1.1056	3.1418	2.8814	1.7686	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.735	C1	C2	H6	109.751
C1	C2	H7	112.518	C2	C1	Cl3	119.612
C2	C1	H4	124.196	H5	C2	H6	108.443
H5	C2	H7	106.664	H6	C2	H7	107.541

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

using model chemistry: BLYP/cc-pVTZ

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	-0.115
2	C	-0.235
3	Cl	-0.083
4	H	0.125
5	H	0.107
6	H	0.098
7	H	0.101

	x	y	z	Total
	1.445	0.306	0.192	1.489
CHELPG
AIM
ESP

	x	y	z
x	7.435	0.285	0.022
y	0.285	5.141	-0.026
z	0.022	-0.026	4.145

<r²>	77.154
(<r²>)^1/2	8.784

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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