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	hartrees
Energy at 0K	-118.528404
Energy at 298.15K	-118.534537
HF Energy	-118.528404
Nuclear repulsion energy	75.426481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	30.83
2	A'	3080	3080	19.66
3	A'	3014	3014	49.86
4	A'	2938	2938	57.88
5	A'	1500	1500	5.19
6	A'	1489	1489	12.35
7	A'	1414	1414	3.14
8	A'	1179	1179	1.97
9	A'	1026	1026	0.11
10	A'	880	880	1.71
11	A'	393	393	16.95
12	A'	348	348	9.84
13	A'	124	124	0.44
14	A"	3081	3081	30.94
15	A"	3013	3013	9.03
16	A"	2933	2933	27.80
17	A"	1487	1487	0.69
18	A"	1478	1478	0.43
19	A"	1408	1408	5.95
20	A"	1368	1368	4.61
21	A"	1143	1143	0.20
22	A"	939	939	1.02
23	A"	931	931	0.00
24	A"	118	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.536	0.000
C2	-0.011	-0.198	1.297
C3	-0.011	-0.198	-1.297
H4	0.221	1.596	0.000
H5	-0.753	-1.004	1.299
H6	-0.753	-1.004	-1.299
H7	0.961	-0.677	1.498
H8	-0.222	0.463	2.139
H9	0.961	-0.677	-1.498
H10	-0.222	0.463	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4901	1.4901	1.0848	2.1473	2.1473	2.1587	2.1510	2.1587	2.1510
C2	1.4901		2.5930	2.2257	1.0958	2.8172	1.1021	1.0917	2.9971	3.5052
C3	1.4901	2.5930		2.2257	2.8172	1.0958	2.9971	3.5052	1.1021	1.0917
H4	1.0848	2.2257	2.2257		3.0652	3.0652	2.8210	2.4612	2.8210	2.4612
H5	2.1473	1.0958	2.8172	3.0652		2.5977	1.7571	1.7719	3.2969	3.7755
H6	2.1473	2.8172	1.0958	3.0652	2.5977		3.2969	3.7755	1.7571	1.7719
H7	2.1587	1.1021	2.9971	2.8210	1.7571	3.2969		1.7635	2.9959	3.9910
H8	2.1510	1.0917	3.5052	2.4612	1.7719	3.7755	1.7635		3.9910	4.2787
H9	2.1587	2.9971	1.1021	2.8210	3.2969	1.7571	2.9959	3.9910		1.7635
H10	2.1510	3.5052	1.0917	2.4612	3.7755	1.7719	3.9910	4.2787	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.363	C1	C2	H7	111.900
C1	C2	H8	111.924	C1	C3	H6	111.363
C1	C3	H9	111.900	C1	C3	H10	111.924
C2	C1	C3	120.938	C2	C1	H4	118.787
C3	C1	H4	118.787	H5	C2	H7	106.156
H5	C2	H8	108.195	H6	C3	H9	106.156
H6	C3	H10	108.195	H7	C2	H8	107.006
H9	C3	H10	107.006

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.301
2	C	-0.173
3	C	-0.173
4	H	0.077
5	H	0.099
6	H	0.099
7	H	0.103
8	H	0.083
9	H	0.103
10	H	0.083

	x	y	z	Total
	0.178	-0.134	0.000	0.223
CHELPG
AIM
ESP

	x	y	z
x	5.259	-0.057	0.000
y	-0.057	5.813	0.000
z	0.000	0.000	6.832

<r²>	61.579
(<r²>)^1/2	7.847

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

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

States and conformations

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