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	hartrees
Energy at 0K	-118.238991
Energy at 298.15K	-118.245199
HF Energy	-118.153466
Nuclear repulsion energy	75.063185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	35.65
2	A'	3130	3130	23.44
3	A'	3065	3065	62.74
4	A'	2990	2990	49.99
5	A'	1559	1559	4.75
6	A'	1545	1545	15.05
7	A'	1483	1483	3.96
8	A'	1229	1229	4.36
9	A'	1083	1083	0.73
10	A'	899	899	1.55
11	A'	409	409	14.80
12	A'	365	365	13.86
13	A'	122	122	0.48
14	A"	3131	3131	31.33
15	A"	3064	3064	6.57
16	A"	2986	2986	26.54
17	A"	1548	1548	1.92
18	A"	1536	1536	0.72
19	A"	1469	1469	5.13
20	A"	1426	1426	7.12
21	A"	1181	1181	0.25
22	A"	998	998	0.88
23	A"	983	983	0.54
24	A"	118	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.540	0.000
C2	-0.010	-0.200	1.305
C3	-0.010	-0.200	-1.305
H4	0.216	1.603	0.000
H5	-0.759	-1.003	1.306
H6	-0.759	-1.003	-1.306
H7	0.963	-0.682	1.509
H8	-0.224	0.464	2.148
H9	0.963	-0.682	-1.509
H10	-0.224	0.464	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4996	1.4996	1.0866	2.1559	2.1559	2.1713	2.1601	2.1713	2.1601
C2	1.4996		2.6091	2.2364	1.0989	2.8321	1.1044	1.0949	3.0156	3.5225
C3	1.4996	2.6091		2.2364	2.8321	1.0989	3.0156	3.5225	1.1044	1.0949
H4	1.0866	2.2364	2.2364		3.0736	3.0736	2.8379	2.4705	2.8379	2.4705
H5	2.1559	1.0989	2.8321	3.0736		2.6114	1.7635	1.7751	3.3153	3.7908
H6	2.1559	2.8321	1.0989	3.0736	2.6114		3.3153	3.7908	1.7635	1.7751
H7	2.1713	1.1044	3.0156	2.8379	1.7635	3.3153		1.7692	3.0179	4.0120
H8	2.1601	1.0949	3.5225	2.4705	1.7751	3.7908	1.7692		4.0120	4.2963
H9	2.1713	3.0156	1.1044	2.8379	3.3153	1.7635	3.0179	4.0120		1.7692
H10	2.1601	3.5225	1.0949	2.4705	3.7908	1.7751	4.0120	4.2963	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.194	C1	C2	H7	112.104
C1	C2	H8	111.783	C1	C3	H6	111.194
C1	C3	H9	112.104	C1	C3	H10	111.783
C2	C1	C3	120.902	C2	C1	H4	118.844
C3	C1	H4	118.844	H5	C2	H7	106.336
H5	C2	H8	108.027	H6	C3	H9	106.336
H6	C3	H10	108.027	H7	C2	H8	107.115
H9	C3	H10	107.115

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

using model chemistry: B2PLYP/6-31G

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	-0.074
2	C	-0.450
3	C	-0.450
4	H	0.123
5	H	0.141
6	H	0.141
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142

	x	y	z	Total
	0.170	-0.110	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	3.819	0.058	0.000
y	0.058	4.693	0.000
z	0.000	0.000	5.278

<r²>	62.028
(<r²>)^1/2	7.876

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

using model chemistry: B2PLYP/6-31G

States and conformations

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