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	hartrees
Energy at 0K	-118.368858
Energy at 298.15K	-118.374969
HF Energy	-118.368858
Nuclear repulsion energy	75.723008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	22.55
2	A'	3118	3118	14.21
3	A'	3044	3044	43.73
4	A'	2973	2973	42.86
5	A'	1483	1483	5.08
6	A'	1470	1470	16.14
7	A'	1403	1403	5.41
8	A'	1178	1178	2.74
9	A'	1021	1021	0.04
10	A'	902	902	2.27
11	A'	390	390	12.03
12	A'	348	348	15.21
13	A'	114	114	0.90
14	A"	3119	3119	23.02
15	A"	3044	3044	5.43
16	A"	2969	2969	25.67
17	A"	1469	1469	0.74
18	A"	1460	1460	1.53
19	A"	1411	1411	10.33
20	A"	1362	1362	0.67
21	A"	1163	1163	0.14
22	A"	939	939	1.04
23	A"	933	933	0.00
24	A"	117	117	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.535	0.000
C2	-0.010	-0.197	1.288
C3	-0.010	-0.197	-1.288
H4	0.198	1.599	0.000
H5	-0.768	-0.988	1.298
H6	-0.768	-0.988	-1.298
H7	0.953	-0.698	1.475
H8	-0.197	0.463	2.136
H9	0.953	-0.698	-1.475
H10	-0.197	0.463	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4813	1.4813	1.0834	2.1402	2.1402	2.1504	2.1456	2.1504	2.1456
C2	1.4813		2.5753	2.2192	1.0958	2.8084	1.1012	1.0910	2.9684	3.4919
C3	1.4813	2.5753		2.2192	2.8084	1.0958	2.9684	3.4919	1.1012	1.0910
H4	1.0834	2.2192	2.2192		3.0511	3.0511	2.8321	2.4514	2.8321	2.4514
H5	2.1402	1.0958	2.8084	3.0511		2.5964	1.7538	1.7702	3.2767	3.7718
H6	2.1402	2.8084	1.0958	3.0511	2.5964		3.2767	3.7718	1.7538	1.7702
H7	2.1504	1.1012	2.9684	2.8321	1.7538	3.2767		1.7623	2.9507	3.9639
H8	2.1456	1.0910	3.4919	2.4514	1.7702	3.7718	1.7623		3.9639	4.2724
H9	2.1504	2.9684	1.1012	2.8321	3.2767	1.7538	2.9507	3.9639		1.7623
H10	2.1456	3.4919	1.0910	2.4514	3.7718	1.7702	3.9639	4.2724	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.421	C1	C2	H7	111.909
C1	C2	H8	112.161	C1	C3	H6	111.421
C1	C3	H9	111.909	C1	C3	H10	112.161
C2	C1	C3	120.754	C2	C1	H4	119.019
C3	C1	H4	119.019	H5	C2	H7	105.926
H5	C2	H8	108.092	H6	C3	H9	105.926
H6	C3	H10	108.092	H7	C2	H8	107.006
H9	C3	H10	107.006

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.138
2	C	-0.228
3	C	-0.228
4	H	0.096
5	H	0.078
6	H	0.078
7	H	0.082
8	H	0.089
9	H	0.082
10	H	0.089

	x	y	z	Total
	0.159	-0.129	0.000	0.205
CHELPG
AIM
ESP

	x	y	z
x	4.979	-0.021	0.000
y	-0.021	5.622	0.000
z	0.000	0.000	6.560

<r²>	61.059
(<r²>)^1/2	7.814

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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