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	hartrees
Energy at 0K	-118.461968
Energy at 298.15K	-118.468109
HF Energy	-118.461968
Nuclear repulsion energy	75.030105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3065	42.90
2	A'	3110	2992	24.79
3	A'	3040	2925	71.62
4	A'	2963	2851	61.44
5	A'	1548	1489	4.32
6	A'	1536	1477	14.58
7	A'	1466	1411	3.70
8	A'	1213	1167	4.67
9	A'	1063	1022	0.90
10	A'	891	857	1.64
11	A'	397	382	16.60
12	A'	358	345	13.62
13	A'	111	107	0.50
14	A"	3111	2993	36.76
15	A"	3039	2924	8.74
16	A"	2957	2845	33.02
17	A"	1535	1477	1.69
18	A"	1526	1468	0.67
19	A"	1451	1396	3.88
20	A"	1405	1352	8.26
21	A"	1169	1125	0.35
22	A"	980	943	1.04
23	A"	968	931	0.49
24	A"	111	107	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.538	0.000
C2	-0.009	-0.199	1.306
C3	-0.009	-0.199	-1.306
H4	0.195	1.607	0.000
H5	-0.750	-1.012	1.306
H6	-0.750	-1.012	-1.306
H7	0.968	-0.672	1.516
H8	-0.232	0.464	2.148
H9	0.968	-0.672	-1.516
H10	-0.232	0.464	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4994	1.4994	1.0879	2.1576	2.1576	2.1718	2.1607	2.1718	2.1607
C2	1.4994		2.6111	2.2378	1.0995	2.8334	1.1055	1.0953	3.0230	3.5237
C3	1.4994	2.6111		2.2378	2.8334	1.0995	3.0230	3.5237	1.1055	1.0953
H4	1.0879	2.2378	2.2378		3.0745	3.0745	2.8442	2.4699	2.8442	2.4699
H5	2.1576	1.0995	2.8334	3.0745		2.6115	1.7637	1.7765	3.3209	3.7914
H6	2.1576	2.8334	1.0995	3.0745	2.6115		3.3209	3.7914	1.7637	1.7765
H7	2.1718	1.1055	3.0230	2.8442	1.7637	3.3209		1.7695	3.0318	4.0194
H8	2.1607	1.0953	3.5237	2.4699	1.7765	3.7914	1.7695		4.0194	4.2958
H9	2.1718	3.0230	1.1055	2.8442	3.3209	1.7637	3.0318	4.0194		1.7695
H10	2.1607	3.5237	1.0953	2.4699	3.7914	1.7765	4.0194	4.2958	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.308	C1	C2	H7	112.090
C1	C2	H8	111.821	C1	C3	H6	111.308
C1	C3	H9	112.090	C1	C3	H10	111.821
C2	C1	C3	121.091	C2	C1	H4	118.884
C3	C1	H4	118.884	H5	C2	H7	106.230
H5	C2	H8	108.068	H6	C3	H9	106.230
H6	C3	H10	108.068	H7	C2	H8	107.031
H9	C3	H10	107.031

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

using model chemistry: TPSSh/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	-0.093
2	C	-0.486
3	C	-0.486
4	H	0.139
5	H	0.154
6	H	0.154
7	H	0.154
8	H	0.155
9	H	0.154
10	H	0.155

	x	y	z	Total
	0.161	-0.118	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	3.872	0.043	0.000
y	0.043	4.782	0.000
z	0.000	0.000	5.465

<r²>	61.902
(<r²>)^1/2	7.868

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

using model chemistry: TPSSh/6-31G

States and conformations

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