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	hartrees
Energy at 0K	-118.434591
Energy at 298.15K	-118.440757
HF Energy	-118.434591
Nuclear repulsion energy	75.527156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3206	19.79
2	A'	3120	3120	14.18
3	A'	3051	3051	41.82
4	A'	2991	2991	33.29
5	A'	1502	1502	6.00
6	A'	1485	1485	17.64
7	A'	1415	1415	6.02
8	A'	1182	1182	2.82
9	A'	1029	1029	0.19
10	A'	900	900	2.11
11	A'	406	406	17.64
12	A'	350	350	9.24
13	A'	138	138	0.25
14	A"	3120	3120	19.72
15	A"	3052	3052	2.72
16	A"	2988	2988	23.62
17	A"	1490	1490	1.49
18	A"	1473	1473	1.85
19	A"	1422	1422	10.49
20	A"	1366	1366	0.71
21	A"	1159	1159	0.11
22	A"	940	940	0.15
23	A"	936	936	1.25
24	A"	108	108	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.545	0.000
C2	-0.012	-0.200	1.291
C3	-0.012	-0.200	-1.291
H4	0.269	1.591	0.000
H5	-0.766	-0.995	1.286
H6	-0.766	-0.995	-1.286
H7	0.955	-0.690	1.478
H8	-0.213	0.455	2.140
H9	0.955	-0.690	-1.478
H10	-0.213	0.455	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4902	1.4902	1.0832	2.1431	2.1431	2.1557	2.1516	2.1557	2.1516
C2	1.4902		2.5813	2.2254	1.0953	2.7999	1.1006	1.0911	2.9737	3.4986
C3	1.4902	2.5813		2.2254	2.7999	1.0953	2.9737	3.4986	1.1006	1.0911
H4	1.0832	2.2254	2.2254		3.0679	3.0679	2.8036	2.4708	2.8036	2.4708
H5	2.1431	1.0953	2.7999	3.0679		2.5721	1.7581	1.7710	3.2704	3.7612
H6	2.1431	2.7999	1.0953	3.0679	2.5721		3.2704	3.7612	1.7581	1.7710
H7	2.1557	1.1006	2.9737	2.8036	1.7581	3.2704		1.7644	2.9565	3.9710
H8	2.1516	1.0911	3.4986	2.4708	1.7710	3.7612	1.7644		3.9710	4.2807
H9	2.1557	2.9737	1.1006	2.8036	3.2704	1.7581	2.9565	3.9710		1.7644
H10	2.1516	3.4986	1.0911	2.4708	3.7612	1.7710	3.9710	4.2807	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.045	C1	C2	H7	111.740
C1	C2	H8	111.997	C1	C3	H6	111.045
C1	C3	H9	111.740	C1	C3	H10	111.997
C2	C1	C3	120.014	C2	C1	H4	118.861
C3	C1	H4	118.861	H5	C2	H7	106.378
H5	C2	H8	108.188	H6	C3	H9	106.378
H6	C3	H10	108.188	H7	C2	H8	107.226
H9	C3	H10	107.226

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

using model chemistry: M06-2X/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	-0.203
2	C	-0.392
3	C	-0.392
4	H	0.142
5	H	0.139
6	H	0.139
7	H	0.141
8	H	0.143
9	H	0.141
10	H	0.143

	x	y	z	Total
	0.202	-0.126	0.000	0.238
CHELPG
AIM
ESP

	x	y	z
x	4.375	0.059	0.000
y	0.059	5.108	0.000
z	0.000	0.000	5.914

<r²>	61.292
(<r²>)^1/2	7.829

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

using model chemistry: M06-2X/6-311G**

States and conformations

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