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	hartrees
Energy at 0K	-118.365556
Energy at 298.15K	-118.371680
HF Energy	-118.365556
Nuclear repulsion energy	75.710838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3066	23.99
2	A'	3114	2993	15.22
3	A'	3041	2922	45.98
4	A'	2969	2854	44.76
5	A'	1484	1426	4.71
6	A'	1470	1413	15.33
7	A'	1402	1348	5.43
8	A'	1179	1133	2.75
9	A'	1022	982	0.11
10	A'	902	867	2.28
11	A'	391	375	11.35
12	A'	349	335	13.70
13	A'	115	111	0.72
14	A"	3115	2994	23.45
15	A"	3041	2923	5.60
16	A"	2965	2850	25.67
17	A"	1470	1412	0.68
18	A"	1460	1403	1.50
19	A"	1411	1356	9.98
20	A"	1362	1308	0.77
21	A"	1163	1118	0.13
22	A"	939	902	1.07
23	A"	933	897	0.01
24	A"	116	111	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.288
C3	-0.010	-0.197	-1.288
H4	0.202	1.598	0.000
H5	-0.766	-0.990	1.298
H6	-0.766	-0.990	-1.298
H7	0.954	-0.695	1.478
H8	-0.201	0.463	2.136
H9	0.954	-0.695	-1.478
H10	-0.201	0.463	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4815	1.4815	1.0834	2.1406	2.1406	2.1511	2.1457	2.1511	2.1457
C2	1.4815		2.5761	2.2190	1.0959	2.8083	1.1014	1.0911	2.9716	3.4922
C3	1.4815	2.5761		2.2190	2.8083	1.0959	2.9716	3.4922	1.1014	1.0911
H4	1.0834	2.2190	2.2190		3.0525	3.0525	2.8296	2.4520	2.8296	2.4520
H5	2.1406	1.0959	2.8083	3.0525		2.5952	1.7540	1.7703	3.2787	3.7710
H6	2.1406	2.8083	1.0959	3.0525	2.5952		3.2787	3.7710	1.7540	1.7703
H7	2.1511	1.1014	2.9716	2.8296	1.7540	3.2787		1.7623	2.9568	3.9670
H8	2.1457	1.0911	3.4922	2.4520	1.7703	3.7710	1.7623		3.9670	4.2720
H9	2.1511	2.9716	1.1014	2.8296	3.2787	1.7540	2.9568	3.9670		1.7623
H10	2.1457	3.4922	1.0911	2.4520	3.7710	1.7703	3.9670	4.2720	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.429	C1	C2	H7	111.941
C1	C2	H8	112.146	C1	C3	H6	111.429
C1	C3	H9	111.941	C1	C3	H10	112.146
C2	C1	C3	120.786	C2	C1	H4	118.981
C3	C1	H4	118.981	H5	C2	H7	105.927
H5	C2	H8	108.085	H6	C3	H9	105.927
H6	C3	H10	108.085	H7	C2	H8	106.985
H9	C3	H10	106.985

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.162
2	C	-0.274
3	C	-0.274
4	H	0.117
5	H	0.097
6	H	0.097
7	H	0.095
8	H	0.105
9	H	0.095
10	H	0.105

	x	y	z	Total
	0.152	-0.118	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	4.775	0.011	0.000
y	0.011	5.515	0.000
z	0.000	0.000	6.489

<r²>	61.054
(<r²>)^1/2	7.814

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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