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	hartrees
Energy at 0K	-117.834969
Energy at 298.15K	-117.841118
HF Energy	-117.834969
Nuclear repulsion energy	75.099769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3064	25.82
2	A'	3101	2983	15.59
3	A'	3039	2924	43.72
4	A'	2962	2850	44.61
5	A'	1562	1502	5.55
6	A'	1550	1491	15.71
7	A'	1468	1412	5.85
8	A'	1213	1166	6.84
9	A'	1070	1030	2.30
10	A'	869	836	1.61
11	A'	395	380	9.57
12	A'	347	334	22.28
13	A'	117	113	0.55
14	A"	3102	2984	26.31
15	A"	3037	2921	6.67
16	A"	2957	2845	16.96
17	A"	1548	1489	1.99
18	A"	1537	1479	0.67
19	A"	1451	1395	4.49
20	A"	1396	1343	8.29
21	A"	1133	1090	0.80
22	A"	987	949	1.49
23	A"	978	941	0.53
24	A"	119	115	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.545	0.000
C2	-0.010	-0.202	1.301
C3	-0.010	-0.202	-1.301
H4	0.224	1.605	0.000
H5	-0.762	-1.003	1.294
H6	-0.762	-1.003	-1.294
H7	0.964	-0.686	1.494
H8	-0.220	0.460	2.149
H9	0.964	-0.686	-1.494
H10	-0.220	0.460	-2.149

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5001	1.5001	1.0856	2.1540	2.1540	2.1673	2.1605	2.1673	2.1605
C2	1.5001		2.6019	2.2388	1.0993	2.8185	1.1053	1.0953	2.9992	3.5187
C3	1.5001	2.6019		2.2388	2.8185	1.0993	2.9992	3.5187	1.1053	1.0953
H4	1.0856	2.2388	2.2388		3.0748	3.0748	2.8333	2.4751	2.8333	2.4751
H5	2.1540	1.0993	2.8185	3.0748		2.5887	1.7669	1.7792	3.2949	3.7803
H6	2.1540	2.8185	1.0993	3.0748	2.5887		3.2949	3.7803	1.7669	1.7792
H7	2.1673	1.1053	2.9992	2.8333	1.7669	3.2949		1.7727	2.9877	3.9977
H8	2.1605	1.0953	3.5187	2.4751	1.7792	3.7803	1.7727		3.9977	4.2974
H9	2.1673	2.9992	1.1053	2.8333	3.2949	1.7669	2.9877	3.9977		1.7727
H10	2.1605	3.5187	1.0953	2.4751	3.7803	1.7792	3.9977	4.2974	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.978	C1	C2	H7	111.682
C1	C2	H8	111.753	C1	C3	H6	110.978
C1	C3	H9	111.682	C1	C3	H10	111.753
C2	C1	C3	120.279	C2	C1	H4	119.084
C3	C1	H4	119.084	H5	C2	H7	106.538
H5	C2	H8	108.331	H6	C3	H9	106.538
H6	C3	H10	108.331	H7	C2	H8	107.322
H9	C3	H10	107.322

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

using model chemistry: B3LYP/3-21G*

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	-0.150
2	C	-0.597
3	C	-0.597
4	H	0.176
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.195
9	H	0.194
10	H	0.195

	x	y	z	Total
	0.189	-0.137	0.000	0.234
CHELPG
AIM
ESP

	x	y	z
x	3.603	0.064	0.000
y	0.064	4.500	0.000
z	0.000	0.000	5.216

<r²>	61.677
(<r²>)^1/2	7.853

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

using model chemistry: B3LYP/3-21G*

States and conformations

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