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	hartrees
Energy at 0K	-117.834971
Energy at 298.15K	-117.841127
HF Energy	-117.834971
Nuclear repulsion energy	75.099829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3075	25.71
2	A'	3102	2993	15.61
3	A'	3040	2933	43.88
4	A'	2963	2859	44.61
5	A'	1562	1507	5.51
6	A'	1550	1496	15.76
7	A'	1468	1416	5.83
8	A'	1213	1170	6.85
9	A'	1070	1033	2.31
10	A'	869	838	1.61
11	A'	395	381	9.45
12	A'	347	335	22.41
13	A'	117	113	0.56
14	A"	3103	2994	26.42
15	A"	3037	2931	6.56
16	A"	2958	2854	16.96
17	A"	1548	1494	2.01
18	A"	1537	1483	0.65
19	A"	1451	1400	4.50
20	A"	1396	1347	8.28
21	A"	1133	1093	0.80
22	A"	987	952	1.51
23	A"	978	944	0.49
24	A"	120	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	-0.763	-1.003	1.295
H6	-0.763	-1.003	-1.295
H7	0.964	-0.687	1.493
H8	-0.219	0.460	2.149
H9	0.964	-0.687	-1.493
H10	-0.219	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		2.6018	2.2388	1.0993	2.8188	1.1053	1.0953	2.9987	3.5187
C3	1.5001	2.6018		2.2388	2.8188	1.0993	2.9987	3.5187	1.1053	1.0953
H4	1.0856	2.2388	2.2388		3.0746	3.0746	2.8337	2.4749	2.8337	2.4749
H5	2.1540	1.0993	2.8188	3.0746		2.5894	1.7669	1.7792	3.2948	3.7807
H6	2.1540	2.8188	1.0993	3.0746	2.5894		3.2948	3.7807	1.7669	1.7792
H7	2.1673	1.1053	2.9987	2.8337	1.7669	3.2948		1.7727	2.9866	3.9972
H8	2.1605	1.0953	3.5187	2.4749	1.7792	3.7807	1.7727		3.9972	4.2976
H9	2.1673	2.9987	1.1053	2.8337	3.2948	1.7669	2.9866	3.9972		1.7727
H10	2.1605	3.5187	1.0953	2.4749	3.7807	1.7792	3.9972	4.2976	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	120.276	C2	C1	H4	119.087
C3	C1	H4	119.087	H5	C2	H7	106.538
H5	C2	H8	108.330	H6	C3	H9	106.538
H6	C3	H10	108.330	H7	C2	H8	107.323
H9	C3	H10	107.323

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	0.233
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	5.215

<r²>	61.676
(<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)