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	hartrees
Energy at 0K	-118.435715
Energy at 298.15K	-118.441872
HF Energy	-118.435715
Nuclear repulsion energy	75.324977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3056	32.26
2	A'	3121	2986	20.93
3	A'	3060	2927	50.70
4	A'	2978	2849	46.74
5	A'	1518	1453	4.35
6	A'	1506	1441	13.87
7	A'	1437	1375	3.56
8	A'	1190	1139	3.74
9	A'	1044	998	0.64
10	A'	899	860	1.99
11	A'	409	392	16.85
12	A'	359	344	9.32
13	A'	127	122	0.14
14	A"	3122	2987	25.11
15	A"	3059	2926	8.08
16	A"	2972	2844	29.49
17	A"	1506	1441	0.69
18	A"	1495	1430	1.39
19	A"	1436	1373	7.31
20	A"	1384	1324	3.23
21	A"	1169	1119	0.06
22	A"	951	910	1.58
23	A"	946	905	0.30
24	A"	115	110	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.534	0.000
C2	-0.011	-0.197	1.298
C3	-0.011	-0.197	-1.298
H4	0.242	1.592	0.000
H5	-0.737	-1.023	1.295
H6	-0.737	-1.023	-1.295
H7	0.971	-0.653	1.521
H8	-0.252	0.462	2.139
H9	0.971	-0.653	-1.521
H10	-0.252	0.462	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4894	1.4894	1.0878	2.1510	2.1510	2.1645	2.1539	2.1645	2.1539
C2	1.4894		2.5955	2.2244	1.0991	2.8165	1.1054	1.0958	3.0191	3.5079
C3	1.4894	2.5955		2.2244	2.8165	1.0991	3.0191	3.5079	1.1054	1.0958
H4	1.0878	2.2244	2.2244		3.0774	3.0774	2.8076	2.4689	2.8076	2.4689
H5	2.1510	1.0991	2.8165	3.0774		2.5909	1.7617	1.7753	3.3140	3.7732
H6	2.1510	2.8165	1.0991	3.0774	2.5909		3.3140	3.7732	1.7617	1.7753
H7	2.1645	1.1054	3.0191	2.8076	1.7617	3.3140		1.7670	3.0411	4.0166
H8	2.1539	1.0958	3.5079	2.4689	1.7753	3.7732	1.7670		4.0166	4.2784
H9	2.1645	3.0191	1.1054	2.8076	3.3140	1.7617	3.0411	4.0166		1.7670
H10	2.1539	3.5079	1.0958	2.4689	3.7732	1.7753	4.0166	4.2784	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.510	C1	C2	H7	112.215
C1	C2	H8	111.952	C1	C3	H6	111.510
C1	C3	H9	112.215	C1	C3	H10	111.952
C2	C1	C3	121.231	C2	C1	H4	118.503
C3	C1	H4	118.503	H5	C2	H7	106.089
H5	C2	H8	107.961	H6	C3	H9	106.089
H6	C3	H10	107.961	H7	C2	H8	106.783
H9	C3	H10	106.783

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

using model chemistry: B3PW91/6-31G*

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	-0.115
2	C	-0.536
3	C	-0.536
4	H	0.154
5	H	0.171
6	H	0.171
7	H	0.171
8	H	0.174
9	H	0.171
10	H	0.174

	x	y	z	Total
	0.179	-0.114	0.000	0.212
CHELPG
AIM
ESP

	x	y	z
x	3.932	0.062	0.000
y	0.062	4.783	0.000
z	0.000	0.000	5.547

<r²>	61.376
(<r²>)^1/2	7.834

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

using model chemistry: B3PW91/6-31G*

States and conformations

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