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	hartrees
Energy at 0K	-117.677056
Energy at 298.15K	-117.683497
HF Energy	-117.677056
Nuclear repulsion energy	75.576004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2981	42.23
2	A'	3211	2918	30.53
3	A'	3170	2881	58.47
4	A'	3101	2818	62.15
5	A'	1607	1460	5.23
6	A'	1603	1457	12.49
7	A'	1537	1396	2.60
8	A'	1272	1156	2.00
9	A'	1128	1025	0.44
10	A'	920	836	1.63
11	A'	476	433	19.08
12	A'	375	341	3.55
13	A'	173	157	0.09
14	A"	3212	2919	37.30
15	A"	3167	2877	11.04
16	A"	3096	2813	25.99
17	A"	1598	1452	0.66
18	A"	1591	1446	0.90
19	A"	1534	1394	4.87
20	A"	1470	1336	4.90
21	A"	1196	1087	0.03
22	A"	1019	926	0.30
23	A"	1006	914	0.27
24	A"	135	123	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.545	0.000
C2	-0.016	-0.201	1.298
C3	-0.016	-0.201	-1.298
H4	0.352	1.556	0.000
H5	-0.773	-0.979	1.303
H6	-0.773	-0.979	-1.303
H7	0.943	-0.689	1.478
H8	-0.205	0.459	2.136
H9	0.943	-0.689	-1.478
H10	-0.205	0.459	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4965	1.4965	1.0760	2.1431	2.1431	2.1507	2.1460	2.1507	2.1460
C2	1.4965		2.5951	2.2148	1.0855	2.8183	1.0908	1.0832	2.9768	3.5013
C3	1.4965	2.5951		2.2148	2.8183	1.0855	2.9768	3.5013	1.0908	1.0832
H4	1.0760	2.2148	2.2148		3.0641	3.0641	2.7522	2.4651	2.7522	2.4651
H5	2.1431	1.0855	2.8183	3.0641		2.6066	1.7485	1.7553	3.2807	3.7704
H6	2.1431	2.8183	1.0855	3.0641	2.6066		3.2807	3.7704	1.7485	1.7553
H7	2.1507	1.0908	2.9768	2.7522	1.7485	3.2807		1.7514	2.9561	3.9617
H8	2.1460	1.0832	3.5013	2.4651	1.7553	3.7704	1.7514		3.9617	4.2718
H9	2.1507	2.9768	1.0908	2.7522	3.2807	1.7485	2.9561	3.9617		1.7514
H10	2.1460	3.5013	1.0832	2.4651	3.7704	1.7553	3.9617	4.2718	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.202	C1	C2	H7	111.499
C1	C2	H8	111.584	C1	C3	H6	111.202
C1	C3	H9	111.499	C1	C3	H10	111.584
C2	C1	C3	120.242	C2	C1	H4	117.919
C3	C1	H4	117.919	H5	C2	H7	106.922
H5	C2	H8	108.072	H6	C3	H9	106.922
H6	C3	H10	108.072	H7	C2	H8	107.339
H9	C3	H10	107.339

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

using model chemistry: HF/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	-0.234
2	C	-0.316
3	C	-0.316
4	H	0.113
5	H	0.130
6	H	0.130
7	H	0.134
8	H	0.113
9	H	0.134
10	H	0.113

	x	y	z	Total
	0.243	-0.118	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	4.858	0.007	0.000
y	0.007	5.311	0.000
z	0.000	0.000	6.046

<r²>	61.455
(<r²>)^1/2	7.839

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

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

States and conformations

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