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	hartrees
Energy at 0K	-118.489721
Energy at 298.15K	-118.495861
HF Energy	-118.489721
Nuclear repulsion energy	75.668742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3053	24.82
2	A'	3124	2981	16.69
3	A'	3054	2914	47.42
4	A'	2981	2844	45.61
5	A'	1496	1427	5.13
6	A'	1483	1415	18.93
7	A'	1416	1351	5.47
8	A'	1184	1129	2.87
9	A'	1030	983	0.04
10	A'	900	858	2.27
11	A'	394	376	14.94
12	A'	352	336	17.35
13	A'	119	114	1.02
14	A"	3125	2982	24.20
15	A"	3054	2913	6.13
16	A"	2977	2840	26.39
17	A"	1482	1414	1.35
18	A"	1472	1404	1.72
19	A"	1419	1354	10.59
20	A"	1371	1308	1.01
21	A"	1164	1110	0.22
22	A"	948	904	1.18
23	A"	941	898	0.07
24	A"	115	110	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.534	0.000
C2	-0.010	-0.197	1.290
C3	-0.010	-0.197	-1.290
H4	0.204	1.596	0.000
H5	-0.764	-0.991	1.301
H6	-0.764	-0.991	-1.301
H7	0.955	-0.691	1.483
H8	-0.204	0.464	2.135
H9	0.955	-0.691	-1.483
H10	-0.204	0.464	-2.135

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4831	1.4831	1.0832	2.1419	2.1419	2.1520	2.1454	2.1520	2.1454
C2	1.4831		2.5803	2.2195	1.0951	2.8129	1.1007	1.0907	2.9775	3.4943
C3	1.4831	2.5803		2.2195	2.8129	1.0951	2.9775	3.4943	1.1007	1.0907
H4	1.0832	2.2195	2.2195		3.0535	3.0535	2.8272	2.4512	2.8272	2.4512
H5	2.1419	1.0951	2.8129	3.0535		2.6016	1.7542	1.7686	3.2856	3.7735
H6	2.1419	2.8129	1.0951	3.0535	2.6016		3.2856	3.7735	1.7542	1.7686
H7	2.1520	1.1007	2.9775	2.8272	1.7542	3.2856		1.7615	2.9664	3.9714
H8	2.1454	1.0907	3.4943	2.4512	1.7686	3.7735	1.7615		3.9714	4.2709
H9	2.1520	2.9775	1.1007	2.8272	3.2856	1.7542	2.9664	3.9714		1.7615
H10	2.1454	3.4943	1.0907	2.4512	3.7735	1.7686	3.9714	4.2709	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.476	C1	C2	H7	111.947
C1	C2	H8	112.034	C1	C3	H6	111.476
C1	C3	H9	111.947	C1	C3	H10	112.034
C2	C1	C3	120.899	C2	C1	H4	118.912
C3	C1	H4	118.912	H5	C2	H7	106.054
H5	C2	H8	108.021	H6	C3	H9	106.054
H6	C3	H10	108.021	H7	C2	H8	106.991
H9	C3	H10	106.991

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

using model chemistry: mPW1PW91/TZVP

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	-0.153
2	C	-0.350
3	C	-0.350
4	H	0.134
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.125
9	H	0.117
10	H	0.125

	x	y	z	Total
	0.184	-0.141	0.000	0.232
CHELPG
AIM
ESP

	x	y	z
x	4.773	-0.028	0.000
y	-0.028	5.413	0.000
z	0.000	0.000	6.170

<r²>	61.145
(<r²>)^1/2	7.819

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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