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	hartrees
Energy at 0K	-118.390286
Energy at 298.15K	-118.396427
HF Energy	-118.227974
Nuclear repulsion energy	75.641424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3197	22.47
2	A'	3115	3115	16.09
3	A'	3044	3044	43.11
4	A'	2974	2974	45.84
5	A'	1506	1506	5.54
6	A'	1495	1495	14.15
7	A'	1424	1424	4.02
8	A'	1190	1190	2.16
9	A'	1035	1035	0.03
10	A'	894	894	1.75
11	A'	391	391	10.22
12	A'	344	344	17.31
13	A'	123	123	1.17
14	A"	3117	3117	26.12
15	A"	3044	3044	6.27
16	A"	2971	2971	23.18
17	A"	1492	1492	1.04
18	A"	1484	1484	0.56
19	A"	1422	1422	7.78
20	A"	1378	1378	2.80
21	A"	1155	1155	0.18
22	A"	952	952	0.80
23	A"	944	944	0.01
24	A"	118	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.540	0.000
C2	-0.010	-0.199	1.291
C3	-0.010	-0.199	-1.291
H4	0.212	1.597	0.000
H5	-0.780	-0.975	1.305
H6	-0.780	-0.975	-1.305
H7	0.944	-0.714	1.465
H8	-0.178	0.461	2.140
H9	0.944	-0.714	-1.465
H10	-0.178	0.461	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4870	1.4870	1.0806	2.1424	2.1424	2.1513	2.1480	2.1513	2.1480
C2	1.4870		2.5815	2.2227	1.0932	2.8169	1.0986	1.0885	2.9614	3.4976
C3	1.4870	2.5815		2.2227	2.8169	1.0932	2.9614	3.4976	1.0986	1.0885
H4	1.0806	2.2227	2.2227		3.0500	3.0500	2.8325	2.4540	2.8325	2.4540
H5	2.1424	1.0932	2.8169	3.0500		2.6107	1.7513	1.7665	3.2735	3.7808
H6	2.1424	2.8169	1.0932	3.0500	2.6107		3.2735	3.7808	1.7513	1.7665
H7	2.1513	1.0986	2.9614	2.8325	1.7513	3.2735		1.7597	2.9297	3.9542
H8	2.1480	1.0885	3.4976	2.4540	1.7665	3.7808	1.7597		3.9542	4.2800
H9	2.1513	2.9614	1.0986	2.8325	3.2735	1.7513	2.9297	3.9542		1.7597
H10	2.1480	3.4976	1.0885	2.4540	3.7808	1.7665	3.9542	4.2800	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.352	C1	C2	H7	111.740
C1	C2	H8	112.102	C1	C3	H6	111.352
C1	C3	H9	111.740	C1	C3	H10	112.102
C2	C1	C3	120.461	C2	C1	H4	119.072
C3	C1	H4	119.072	H5	C2	H7	106.071
H5	C2	H8	108.136	H6	C3	H9	106.071
H6	C3	H10	108.136	H7	C2	H8	107.138
H9	C3	H10	107.138

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

using model chemistry: B2PLYP/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	-0.224
2	C	-0.396
3	C	-0.396
4	H	0.138
5	H	0.149
6	H	0.149
7	H	0.153
8	H	0.136
9	H	0.153
10	H	0.136

	x	y	z	Total
	0.175	-0.145	0.000	0.227
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.052	0.000
y	-0.052	5.721	0.000
z	0.000	0.000	6.625

<r²>	61.375
(<r²>)^1/2	7.834

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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