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	hartrees
Energy at 0K	-538.802793
Energy at 298.15K	-538.806251
HF Energy	-538.802793
Nuclear repulsion energy	94.229679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3105	8.24
2	A	3106	3004	14.59
3	A	3058	2958	16.78
4	A	2975	2878	25.69
5	A	1466	1418	2.34
6	A	1446	1399	7.38
7	A	1389	1343	4.36
8	A	1284	1242	42.62
9	A	1116	1080	4.66
10	A	1022	989	18.49
11	A	985	952	0.35
12	A	720	696	30.04
13	A	391	378	22.84
14	A	315	305	8.17
15	A	160	154	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.605	-0.074
C2	1.655	-0.269	0.010
Cl3	-1.120	-0.129	0.006
H4	0.454	1.662	0.187
H5	1.598	-1.094	-0.715
H6	2.555	0.326	-0.201
H7	1.771	-0.719	1.014

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4870	1.7391	1.0890	2.1455	2.1223	2.1604
C2	1.4870		2.7785	2.2808	1.0998	1.0993	1.1061
Cl3	1.7391	2.7785		2.3910	2.9729	3.7087	3.1176
H4	1.0890	2.2808	2.3910		3.1172	2.5194	2.8432
H5	2.1455	1.0998	2.9729	3.1172		1.7882	1.7777
H6	2.1223	1.0993	3.7087	2.5194	1.7882		1.7837
H7	2.1604	1.1061	3.1176	2.8432	1.7777	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.190	C1	C2	H6	109.372
C1	C2	H7	112.006	C2	C1	Cl3	118.711
C2	C1	H4	123.869	H5	C2	H6	108.814
H5	C2	H7	107.391	H6	C2	H7	107.958

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

using model chemistry: TPSSh/aug-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	0.103
2	C	0.523
3	Cl	-0.162
4	H	-0.276
5	H	-0.056
6	H	-0.101
7	H	-0.031

	x	y	z	Total
	1.627	0.366	0.241	1.685
CHELPG
AIM
ESP

	x	y	z
x	7.688	0.212	0.002
y	0.212	5.729	-0.078
z	0.002	-0.078	5.027

<r²>	76.553
(<r²>)^1/2	8.749

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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