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	hartrees
Energy at 0K	-118.476440
Energy at 298.15K	-118.482535
HF Energy	-118.476440
Nuclear repulsion energy	75.640063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3040	22.94
2	A'	3099	2966	14.71
3	A'	3024	2894	43.86
4	A'	2956	2829	46.04
5	A'	1484	1421	6.08
6	A'	1471	1408	15.44
7	A'	1403	1343	4.88
8	A'	1175	1124	2.67
9	A'	1018	975	0.02
10	A'	894	856	2.08
11	A'	386	369	10.79
12	A'	346	332	17.17
13	A'	109	104	1.20
14	A"	3100	2968	24.91
15	A"	3024	2894	6.31
16	A"	2951	2825	26.50
17	A"	1470	1407	1.06
18	A"	1461	1398	0.80
19	A"	1405	1345	9.52
20	A"	1361	1302	1.38
21	A"	1155	1106	0.22
22	A"	939	898	0.87
23	A"	932	892	0.00
24	A"	115	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.534	0.000
C2	-0.009	-0.197	1.291
C3	-0.009	-0.197	-1.291
H4	0.185	1.600	0.000
H5	-0.773	-0.982	1.308
H6	-0.773	-0.982	-1.308
H7	0.950	-0.705	1.476
H8	-0.187	0.466	2.139
H9	0.950	-0.705	-1.476
H10	-0.187	0.466	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4835	1.4835	1.0834	2.1435	2.1435	2.1528	2.1471	2.1528	2.1471
C2	1.4835		2.5813	2.2211	1.0958	2.8200	1.1011	1.0908	2.9717	3.4972
C3	1.4835	2.5813		2.2211	2.8200	1.0958	2.9717	3.4972	1.1011	1.0908
H4	1.0834	2.2211	2.2211		3.0492	3.0492	2.8424	2.4494	2.8424	2.4494
H5	2.1435	1.0958	2.8200	3.0492		2.6158	1.7531	1.7691	3.2854	3.7839
H6	2.1435	2.8200	1.0958	3.0492	2.6158		3.2854	3.7839	1.7531	1.7691
H7	2.1528	1.1011	2.9717	2.8424	1.7531	3.2854		1.7617	2.9516	3.9659
H8	2.1471	1.0908	3.4972	2.4494	1.7691	3.7839	1.7617		3.9659	4.2772
H9	2.1528	2.9717	1.1011	2.8424	3.2854	1.7531	2.9516	3.9659		1.7617
H10	2.1471	3.4972	1.0908	2.4494	3.7839	1.7691	3.9659	4.2772	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.533	C1	C2	H7	111.961
C1	C2	H8	112.140	C1	C3	H6	111.533
C1	C3	H9	111.961	C1	C3	H10	112.140
C2	C1	C3	120.922	C2	C1	H4	119.016
C3	C1	H4	119.016	H5	C2	H7	105.880
H5	C2	H8	108.012	H6	C3	H9	105.880
H6	C3	H10	108.012	H7	C2	H8	106.978
H9	C3	H10	106.978

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.260
2	C	-0.326
3	C	-0.326
4	H	0.119
5	H	0.136
6	H	0.136
7	H	0.140
8	H	0.120
9	H	0.140
10	H	0.120

	x	y	z	Total
	0.156	-0.148	0.000	0.215
CHELPG
AIM
ESP

	x	y	z
x	5.224	-0.050	0.000
y	-0.050	5.770	0.000
z	0.000	0.000	6.746

<r²>	61.213
(<r²>)^1/2	7.824

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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