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	hartrees
Energy at 0K	-117.649346
Energy at 298.15K	-117.655746
HF Energy	-117.649346
Nuclear repulsion energy	75.430432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	2995	44.33
2	A'	3240	2930	34.48
3	A'	3196	2890	66.61
4	A'	3126	2826	63.36
5	A'	1613	1459	4.51
6	A'	1608	1454	13.17
7	A'	1545	1397	2.79
8	A'	1276	1154	1.72
9	A'	1129	1020	0.62
10	A'	926	837	1.66
11	A'	461	417	21.01
12	A'	373	337	6.15
13	A'	166	150	0.21
14	A"	3241	2930	37.98
15	A"	3193	2887	12.11
16	A"	3121	2822	30.66
17	A"	1604	1450	0.78
18	A"	1597	1444	1.21
19	A"	1545	1397	5.63
20	A"	1475	1334	4.69
21	A"	1204	1089	0.07
22	A"	1025	927	0.27
23	A"	1011	914	0.33
24	A"	130	117	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.545	0.000
C2	-0.015	-0.201	1.300
C3	-0.015	-0.201	-1.300
H4	0.334	1.565	0.000
H5	-0.773	-0.981	1.306
H6	-0.773	-0.981	-1.306
H7	0.945	-0.690	1.483
H8	-0.206	0.459	2.139
H9	0.945	-0.690	-1.483
H10	-0.206	0.459	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4994	1.4994	1.0779	2.1469	2.1469	2.1556	2.1497	2.1556	2.1497
C2	1.4994		2.6004	2.2210	1.0874	2.8238	1.0924	1.0851	2.9841	3.5077
C3	1.4994	2.6004		2.2210	2.8238	1.0874	2.9841	3.5077	1.0924	1.0851
H4	1.0779	2.2210	2.2210		3.0681	3.0681	2.7674	2.4682	2.7674	2.4682
H5	2.1469	1.0874	2.8238	3.0681		2.6118	1.7513	1.7578	3.2882	3.7769
H6	2.1469	2.8238	1.0874	3.0681	2.6118		3.2882	3.7769	1.7513	1.7578
H7	2.1556	1.0924	2.9841	2.7674	1.7513	3.2882		1.7544	2.9656	3.9708
H8	2.1497	1.0851	3.5077	2.4682	1.7578	3.7769	1.7544		3.9708	4.2788
H9	2.1556	2.9841	1.0924	2.7674	3.2882	1.7513	2.9656	3.9708		1.7544
H10	2.1497	3.5077	1.0851	2.4682	3.7769	1.7578	3.9708	4.2788	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.190	C1	C2	H7	111.584
C1	C2	H8	111.554	C1	C3	H6	111.190
C1	C3	H9	111.584	C1	C3	H10	111.554
C2	C1	C3	120.261	C2	C1	H4	118.110
C3	C1	H4	118.110	H5	C2	H7	106.915
H5	C2	H8	108.020	H6	C3	H9	106.915
H6	C3	H10	108.020	H7	C2	H8	107.352
H9	C3	H10	107.352

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

using model chemistry: HF/6-31+G**

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	-0.005
2	C	-0.454
3	C	-0.454
4	H	0.128
5	H	0.129
6	H	0.129
7	H	0.130
8	H	0.134
9	H	0.130
10	H	0.134

	x	y	z	Total
	0.258	-0.110	0.000	0.281
CHELPG
AIM
ESP

	x	y	z
x	4.457	0.007	0.000
y	0.007	4.949	0.000
z	0.000	0.000	5.426

<r²>	61.739
(<r²>)^1/2	7.857

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

using model chemistry: HF/6-31+G**

States and conformations

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