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	hartrees
Energy at 0K	-118.307998
Energy at 298.15K	-118.314234
HF Energy	-118.186159
Nuclear repulsion energy	75.352756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3055	32.13
2	A'	3145	2986	22.59
3	A'	3088	2931	49.93
4	A'	3007	2854	45.57
5	A'	1544	1466	3.78
6	A'	1533	1455	11.66
7	A'	1463	1389	2.71
8	A'	1211	1149	2.93
9	A'	1068	1013	0.17
10	A'	903	857	1.60
11	A'	425	403	17.38
12	A'	363	345	7.11
13	A'	141	134	0.11
14	A"	3146	2986	25.67
15	A"	3087	2930	7.69
16	A"	3002	2850	24.41
17	A"	1534	1456	0.68
18	A"	1522	1445	0.99
19	A"	1460	1385	5.45
20	A"	1409	1337	4.66
21	A"	1175	1115	0.03
22	A"	970	920	1.27
23	A"	961	913	0.30
24	A"	125	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.538	0.000
C2	-0.013	-0.199	1.297
C3	-0.013	-0.199	-1.297
H4	0.275	1.585	0.000
H5	-0.746	-1.014	1.292
H6	-0.746	-1.014	-1.292
H7	0.965	-0.662	1.510
H8	-0.244	0.460	2.139
H9	0.965	-0.662	-1.510
H10	-0.244	0.460	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	1.4920	1.0855	2.1485	2.1485	2.1628	2.1531	2.1628	2.1531
C2	1.4920		2.5949	2.2241	1.0965	2.8120	1.1027	1.0935	3.0091	3.5068
C3	1.4920	2.5949		2.2241	2.8120	1.0965	3.0091	3.5068	1.1027	1.0935
H4	1.0855	2.2241	2.2241		3.0766	3.0766	2.7939	2.4720	2.7939	2.4720
H5	2.1485	1.0965	2.8120	3.0766		2.5840	1.7602	1.7727	3.3021	3.7680
H6	2.1485	2.8120	1.0965	3.0766	2.5840		3.3021	3.7680	1.7602	1.7727
H7	2.1628	1.1027	3.0091	2.7939	1.7602	3.3021		1.7652	3.0208	4.0050
H8	2.1531	1.0935	3.5068	2.4720	1.7727	3.7680	1.7652		4.0050	4.2784
H9	2.1628	3.0091	1.1027	2.7939	3.3021	1.7602	3.0208	4.0050		1.7652
H10	2.1531	3.5068	1.0935	2.4720	3.7680	1.7727	4.0050	4.2784	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.278	C1	C2	H7	112.051
C1	C2	H8	111.839	C1	C3	H6	111.278
C1	C3	H9	112.051	C1	C3	H10	111.839
C2	C1	C3	120.822	C2	C1	H4	118.432
C3	C1	H4	118.432	H5	C2	H7	106.326
H5	C2	H8	108.081	H6	C3	H9	106.326
H6	C3	H10	108.081	H7	C2	H8	106.978
H9	C3	H10	106.978

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

using model chemistry: B2PLYP/6-31G*

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	-0.116
2	C	-0.482
3	C	-0.482
4	H	0.145
5	H	0.155
6	H	0.155
7	H	0.154
8	H	0.158
9	H	0.154
10	H	0.158

	x	y	z
x	3.880	0.081	0.000
y	0.081	4.698	0.000
z	0.000	0.000	5.382

<r²>	61.491
(<r²>)^1/2	7.842

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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