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	hartrees
Energy at 0K	-118.296224
Energy at 298.15K	-118.302350
HF Energy	-118.296224
Nuclear repulsion energy	75.337672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3080	29.73
2	A'	3145	3006	17.22
3	A'	3066	2931	60.16
4	A'	2995	2863	43.38
5	A'	1540	1473	5.64
6	A'	1526	1459	20.83
7	A'	1464	1399	6.80
8	A'	1219	1165	5.99
9	A'	1064	1017	2.12
10	A'	916	875	2.21
11	A'	394	377	9.60
12	A'	356	340	22.88
13	A'	98	94	1.30
14	A"	3146	3007	27.50
15	A"	3066	2930	4.52
16	A"	2989	2857	29.12
17	A"	1526	1459	3.28
18	A"	1516	1449	1.06
19	A"	1452	1388	11.48
20	A"	1413	1351	3.41
21	A"	1194	1142	0.32
22	A"	985	942	0.94
23	A"	974	931	0.82
24	A"	111	107	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.537	0.000
C2	-0.008	-0.198	1.296
C3	-0.008	-0.198	-1.296
H4	0.168	1.610	0.000
H5	-0.776	-0.986	1.310
H6	-0.776	-0.986	-1.310
H7	0.954	-0.707	1.484
H8	-0.191	0.466	2.146
H9	0.954	-0.707	-1.484
H10	-0.191	0.466	-2.146

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4901	1.4901	1.0869	2.1507	2.1507	2.1629	2.1550	2.1629	2.1550
C2	1.4901		2.5916	2.2316	1.0998	2.8283	1.1047	1.0947	2.9855	3.5102
C3	1.4901	2.5916		2.2316	2.8283	1.0998	2.9855	3.5102	1.1047	1.0947
H4	1.0869	2.2316	2.2316		3.0570	3.0570	2.8618	2.4582	2.8618	2.4582
H5	2.1507	1.0998	2.8283	3.0570		2.6200	1.7608	1.7745	3.2981	3.7939
H6	2.1507	2.8283	1.0998	3.0570	2.6200		3.2981	3.7939	1.7608	1.7745
H7	2.1629	1.1047	2.9855	2.8618	1.7608	3.2981		1.7686	2.9684	3.9835
H8	2.1550	1.0947	3.5102	2.4582	1.7745	3.7939	1.7686		3.9835	4.2920
H9	2.1629	2.9855	1.1047	2.8618	3.2981	1.7608	2.9684	3.9835		1.7686
H10	2.1550	3.5102	1.0947	2.4582	3.7939	1.7745	3.9835	4.2920	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.392	C1	C2	H7	112.074
C1	C2	H8	112.061	C1	C3	H6	111.392
C1	C3	H9	112.074	C1	C3	H10	112.061
C2	C1	C3	120.820	C2	C1	H4	119.159
C3	C1	H4	119.159	H5	C2	H7	106.019
H5	C2	H8	107.920	H6	C3	H9	106.019
H6	C3	H10	107.920	H7	C2	H8	107.052
H9	C3	H10	107.052

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

using model chemistry: PBE1PBE/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	-0.099
2	C	-0.538
3	C	-0.538
4	H	0.152
5	H	0.170
6	H	0.170
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171

	x	y	z	Total
	0.149	-0.125	0.000	0.195
CHELPG
AIM
ESP

	x	y	z
x	3.832	0.036	0.000
y	0.036	4.730	0.000
z	0.000	0.000	5.345

<r²>	61.366
(<r²>)^1/2	7.834

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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