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	hartrees
Energy at 0K	-118.344480
Energy at 298.15K	-118.350543
HF Energy	-118.344480
Nuclear repulsion energy	75.397606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3084	24.73
2	A'	3130	3012	15.17
3	A'	3047	2932	50.06
4	A'	2977	2864	47.93
5	A'	1460	1405	4.91
6	A'	1445	1390	14.90
7	A'	1381	1329	5.31
8	A'	1168	1124	2.13
9	A'	999	962	0.02
10	A'	906	872	2.43
11	A'	384	370	6.33
12	A'	336	323	20.06
13	A'	107	103	1.83
14	A"	3132	3013	24.58
15	A"	3048	2933	4.52
16	A"	2972	2860	30.24
17	A"	1446	1392	0.02
18	A"	1435	1381	2.69
19	A"	1406	1353	9.39
20	A"	1342	1291	0.24
21	A"	1169	1124	0.05
22	A"	926	891	0.30
23	A"	921	886	0.49
24	A"	109	105	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.537	0.000
C2	-0.009	-0.198	1.292
C3	-0.009	-0.198	-1.292
H4	0.190	1.610	0.000
H5	-0.792	-0.975	1.313
H6	-0.792	-0.975	-1.313
H7	0.949	-0.727	1.466
H8	-0.169	0.472	2.147
H9	0.949	-0.727	-1.466
H10	-0.169	0.472	-2.147

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4859	1.4859	1.0909	2.1498	2.1498	2.1593	2.1537	2.1593	2.1537
C2	1.4859		2.5831	2.2302	1.1030	2.8284	1.1079	1.0976	2.9664	3.5064
C3	1.4859	2.5831		2.2302	2.8284	1.1030	2.9664	3.5064	1.1079	1.0976
H4	1.0909	2.2302	2.2302		3.0603	3.0603	2.8604	2.4561	2.8604	2.4561
H5	2.1498	1.1030	2.8284	3.0603		2.6259	1.7645	1.7815	3.2880	3.8010
H6	2.1498	2.8284	1.1030	3.0603	2.6259		3.2880	3.8010	1.7645	1.7815
H7	2.1593	1.1079	2.9664	2.8604	1.7645	3.2880		1.7747	2.9313	3.9667
H8	2.1537	1.0976	3.5064	2.4561	1.7815	3.8010	1.7747		3.9667	4.2934
H9	2.1593	2.9664	1.1079	2.8604	3.2880	1.7645	2.9313	3.9667		1.7747
H10	2.1537	3.5064	1.0976	2.4561	3.8010	1.7815	3.9667	4.2934	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.419	C1	C2	H7	111.880
C1	C2	H8	112.069	C1	C3	H6	111.419
C1	C3	H9	111.880	C1	C3	H10	112.069
C2	C1	C3	120.732	C2	C1	H4	119.088
C3	C1	H4	119.088	H5	C2	H7	105.901
H5	C2	H8	108.106	H6	C3	H9	105.901
H6	C3	H10	108.106	H7	C2	H8	107.152
H9	C3	H10	107.152

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)

using model chemistry: HSEh1PBE/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	0.462
2	C	0.361
3	C	0.361
4	H	-0.525
5	H	-0.097
6	H	-0.097
7	H	-0.066
8	H	-0.166
9	H	-0.066
10	H	-0.166

	x	y	z	Total
	0.151	-0.128	0.000	0.198
CHELPG
AIM
ESP

	x	y	z
x	5.418	-0.063	0.000
y	-0.063	6.031	0.000
z	0.000	0.000	6.949

<r²>	61.524
(<r²>)^1/2	7.844

All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)