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	hartrees
Energy at 0K	-118.354468
Energy at 298.15K	-118.360600
HF Energy	-118.354468
Nuclear repulsion energy	75.561756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3061	27.34
2	A'	3118	2992	17.75
3	A'	3049	2925	52.02
4	A'	2973	2852	47.87
5	A'	1487	1427	5.02
6	A'	1475	1415	18.02
7	A'	1405	1348	6.05
8	A'	1177	1130	2.99
9	A'	1024	982	0.23
10	A'	901	865	2.45
11	A'	397	381	14.46
12	A'	353	339	13.68
13	A'	121	116	0.53
14	A"	3120	2993	24.61
15	A"	3049	2925	6.08
16	A"	2968	2848	28.06
17	A"	1473	1414	0.86
18	A"	1464	1405	2.35
19	A"	1413	1356	11.00
20	A"	1360	1305	0.61
21	A"	1166	1118	0.12
22	A"	938	900	1.37
23	A"	934	896	0.04
24	A"	111	106	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.291
C3	-0.010	-0.197	-1.291
H4	0.218	1.597	0.000
H5	-0.757	-1.002	1.296
H6	-0.757	-1.002	-1.296
H7	0.961	-0.681	1.492
H8	-0.219	0.462	2.138
H9	0.961	-0.681	-1.492
H10	-0.219	0.462	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4846	1.4846	1.0855	2.1447	2.1447	2.1556	2.1491	2.1556	2.1491
C2	1.4846		2.5824	2.2220	1.0974	2.8103	1.1032	1.0930	2.9868	3.4980
C3	1.4846	2.5824		2.2220	2.8103	1.0974	2.9868	3.4980	1.1032	1.0930
H4	1.0855	2.2220	2.2220		3.0629	3.0629	2.8219	2.4592	2.8219	2.4592
H5	2.1447	1.0974	2.8103	3.0629		2.5920	1.7581	1.7725	3.2898	3.7714
H6	2.1447	2.8103	1.0974	3.0629	2.5920		3.2898	3.7714	1.7581	1.7725
H7	2.1556	1.1032	2.9868	2.8219	1.7581	3.2898		1.7647	2.9831	3.9835
H8	2.1491	1.0930	3.4980	2.4592	1.7725	3.7714	1.7647		3.9835	4.2755
H9	2.1556	2.9868	1.1032	2.8219	3.2898	1.7581	2.9831	3.9835		1.7647
H10	2.1491	3.4980	1.0930	2.4592	3.7714	1.7725	3.9835	4.2755	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.448	C1	C2	H7	111.975
C1	C2	H8	112.080	C1	C3	H6	111.448
C1	C3	H9	111.975	C1	C3	H10	112.080
C2	C1	C3	120.857	C2	C1	H4	118.848
C3	C1	H4	118.848	H5	C2	H7	106.052
H5	C2	H8	108.031	H6	C3	H9	106.052
H6	C3	H10	108.031	H7	C2	H8	106.933
H9	C3	H10	106.933

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

using model chemistry: PBE1PBE/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	-0.209
2	C	-0.339
3	C	-0.339
4	H	0.125
5	H	0.125
6	H	0.125
7	H	0.127
8	H	0.129
9	H	0.127
10	H	0.129

	x	y	z	Total
	0.173	-0.122	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	4.418	0.027	0.000
y	0.027	5.201	0.000
z	0.000	0.000	6.063

<r²>	61.242
(<r²>)^1/2	7.826

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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