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	hartrees
Energy at 0K	-118.420576
Energy at 298.15K	-118.426622
HF Energy	-118.420576
Nuclear repulsion energy	74.903690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3074	41.35
2	A'	3002	2995	23.42
3	A'	2930	2923	66.83
4	A'	2847	2840	84.18
5	A'	1475	1471	4.59
6	A'	1460	1457	15.83
7	A'	1392	1388	3.80
8	A'	1154	1151	2.58
9	A'	1010	1008	0.19
10	A'	859	857	1.99
11	A'	384	383	9.73
12	A'	343	343	17.00
13	A'	109	109	0.75
14	A"	3003	2996	40.75
15	A"	2927	2920	11.98
16	A"	2842	2834	29.42
17	A"	1460	1457	1.68
18	A"	1449	1445	0.63
19	A"	1380	1377	5.49
20	A"	1343	1340	4.53
21	A"	1117	1115	0.44
22	A"	930	928	1.35
23	A"	924	922	0.11
24	A"	111	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.536	0.000
C2	-0.010	-0.197	1.306
C3	-0.010	-0.197	-1.306
H4	0.201	1.607	0.000
H5	-0.762	-1.007	1.323
H6	-0.762	-1.007	-1.323
H7	0.964	-0.691	1.514
H8	-0.213	0.470	2.156
H9	0.964	-0.691	-1.514
H10	-0.213	0.470	-2.156

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4974	1.4974	1.0924	2.1668	2.1668	2.1784	2.1669	2.1784	2.1669
C2	1.4974		2.6116	2.2375	1.1049	2.8519	1.1118	1.0999	3.0240	3.5317
C3	1.4974	2.6116		2.2375	2.8519	1.1049	3.0240	3.5317	1.1118	1.0999
H4	1.0924	2.2375	2.2375		3.0840	3.0840	2.8559	2.4728	2.8559	2.4728
H5	2.1668	1.1049	2.8519	3.0840		2.6468	1.7654	1.7820	3.3364	3.8197
H6	2.1668	2.8519	1.1049	3.0840	2.6468		3.3364	3.8197	1.7654	1.7820
H7	2.1784	1.1118	3.0240	2.8559	1.7654	3.3364		1.7736	3.0282	4.0256
H8	2.1669	1.0999	3.5317	2.4728	1.7820	3.8197	1.7736		4.0256	4.3127
H9	2.1784	3.0240	1.1118	2.8559	3.3364	1.7654	3.0282	4.0256		1.7736
H10	2.1669	3.5317	1.0999	2.4728	3.8197	1.7820	4.0256	4.3127	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.862	C1	C2	H7	112.369
C1	C2	H8	112.176	C1	C3	H6	111.862
C1	C3	H9	112.369	C1	C3	H10	112.176
C2	C1	C3	121.398	C2	C1	H4	118.698
C3	C1	H4	118.698	H5	C2	H7	105.572
H5	C2	H8	107.842	H6	C3	H9	105.572
H6	C3	H10	107.842	H7	C2	H8	106.620
H9	C3	H10	106.620

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

using model chemistry: BLYP/6-311G*

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	-0.171
2	C	-0.600
3	C	-0.600
4	H	0.182
5	H	0.197
6	H	0.197
7	H	0.196
8	H	0.202
9	H	0.196
10	H	0.202

	x	y	z	Total
	0.152	-0.094	0.000	0.179
CHELPG
AIM
ESP

	x	y	z
x	4.494	0.016	0.000
y	0.016	5.376	0.000
z	0.000	0.000	6.379

<r²>	62.544
(<r²>)^1/2	7.908

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

using model chemistry: BLYP/6-311G*

States and conformations

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