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	hartrees
Energy at 0K	-118.483537
Energy at 298.15K	-118.489804
HF Energy	-118.483537
Nuclear repulsion energy	75.683091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3063	22.96
2	A'	3129	2989	15.42
3	A'	3053	2917	47.25
4	A'	2985	2851	42.54
5	A'	1502	1435	6.20
6	A'	1484	1418	16.00
7	A'	1419	1355	4.39
8	A'	1186	1133	2.69
9	A'	1035	989	0.02
10	A'	897	857	1.93
11	A'	397	379	15.75
12	A'	356	340	12.38
13	A'	146	140	0.60
14	A"	3130	2989	24.69
15	A"	3054	2917	5.12
16	A"	2981	2847	24.44
17	A"	1489	1422	1.59
18	A"	1474	1408	0.64
19	A"	1421	1357	9.06
20	A"	1365	1304	1.61
21	A"	1155	1103	0.15
22	A"	959	916	0.87
23	A"	943	900	0.00
24	A"	163	155	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.538	0.000
C2	-0.009	-0.198	1.289
C3	-0.009	-0.198	-1.289
H4	0.183	1.602	0.000
H5	-0.773	-0.982	1.300
H6	-0.773	-0.982	-1.300
H7	0.950	-0.704	1.468
H8	-0.188	0.462	2.137
H9	0.950	-0.704	-1.468
H10	-0.188	0.462	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4844	1.4844	1.0819	2.1409	2.1409	2.1490	2.1463	2.1490	2.1463
C2	1.4844		2.5786	2.2227	1.0946	2.8111	1.0995	1.0897	2.9630	3.4944
C3	1.4844	2.5786		2.2227	2.8111	1.0946	2.9630	3.4944	1.0995	1.0897
H4	1.0819	2.2227	2.2227		3.0469	3.0469	2.8399	2.4507	2.8399	2.4507
H5	2.1409	1.0946	2.8111	3.0469		2.6000	1.7534	1.7691	3.2723	3.7742
H6	2.1409	2.8111	1.0946	3.0469	2.6000		3.2723	3.7742	1.7534	1.7691
H7	2.1490	1.0995	2.9630	2.8399	1.7534	3.2723		1.7621	2.9360	3.9568
H8	2.1463	1.0897	3.4944	2.4507	1.7691	3.7742	1.7621		3.9568	4.2749
H9	2.1490	2.9630	1.0995	2.8399	3.2723	1.7534	2.9360	3.9568		1.7621
H10	2.1463	3.4944	1.0897	2.4507	3.7742	1.7691	3.9568	4.2749	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.321	C1	C2	H7	111.677
C1	C2	H8	112.069	C1	C3	H6	111.321
C1	C3	H9	111.677	C1	C3	H10	112.069
C2	C1	C3	120.579	C2	C1	H4	119.193
C3	C1	H4	119.193	H5	C2	H7	106.098
H5	C2	H8	108.180	H6	C3	H9	106.098
H6	C3	H10	108.180	H7	C2	H8	107.203
H9	C3	H10	107.203

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.179
2	C	-0.208
3	C	-0.208
4	H	0.118
5	H	0.073
6	H	0.073
7	H	0.081
8	H	0.084
9	H	0.081
10	H	0.084

	x	y	z	Total
	0.152	-0.131	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	4.970	-0.018	0.000
y	-0.018	5.597	0.000
z	0.000	0.000	6.440

<r²>	61.065
(<r²>)^1/2	7.814

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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