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	hartrees
Energy at 0K	-118.344497
Energy at 298.15K	-118.350634
HF Energy	-118.344497
Nuclear repulsion energy	75.562851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3059	34.10
2	A'	3120	2990	20.56
3	A'	3052	2925	58.25
4	A'	2976	2853	54.82
5	A'	1509	1446	5.89
6	A'	1496	1434	20.49
7	A'	1424	1365	5.89
8	A'	1188	1138	3.14
9	A'	1035	992	0.30
10	A'	905	867	2.41
11	A'	397	380	13.68
12	A'	349	335	16.71
13	A'	123	118	0.64
14	A"	3121	2992	29.37
15	A"	3051	2924	7.38
16	A"	2971	2848	30.05
17	A"	1494	1432	1.41
18	A"	1484	1422	2.16
19	A"	1429	1370	11.34
20	A"	1374	1317	0.69
21	A"	1171	1122	0.11
22	A"	949	909	1.37
23	A"	943	904	0.15
24	A"	113	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.536	0.000
C2	-0.011	-0.197	1.291
C3	-0.011	-0.197	-1.291
H4	0.227	1.595	0.000
H5	-0.762	-0.997	1.302
H6	-0.762	-0.997	-1.302
H7	0.957	-0.688	1.490
H8	-0.211	0.462	2.140
H9	0.957	-0.688	-1.490
H10	-0.211	0.462	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4842	1.4842	1.0859	2.1465	2.1465	2.1569	2.1503	2.1569	2.1503
C2	1.4842		2.5815	2.2214	1.0973	2.8151	1.1031	1.0930	2.9846	3.4988
C3	1.4842	2.5815		2.2214	2.8151	1.0973	2.9846	3.4988	1.1031	1.0930
H4	1.0859	2.2214	2.2214		3.0647	3.0647	2.8219	2.4607	2.8219	2.4607
H5	2.1465	1.0973	2.8151	3.0647		2.6033	1.7563	1.7701	3.2925	3.7780
H6	2.1465	2.8151	1.0973	3.0647	2.6033		3.2925	3.7780	1.7563	1.7701
H7	2.1569	1.1031	2.9846	2.8219	1.7563	3.2925		1.7631	2.9792	3.9821
H8	2.1503	1.0930	3.4988	2.4607	1.7701	3.7780	1.7631		3.9821	4.2792
H9	2.1569	2.9846	1.1031	2.8219	3.2925	1.7563	2.9792	3.9821		1.7631
H10	2.1503	3.4988	1.0930	2.4607	3.7780	1.7701	3.9821	4.2792	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.627	C1	C2	H7	112.109
C1	C2	H8	112.200	C1	C3	H6	111.627
C1	C3	H9	112.109	C1	C3	H10	112.200
C2	C1	C3	120.838	C2	C1	H4	118.792
C3	C1	H4	118.792	H5	C2	H7	105.911
H5	C2	H8	107.831	H6	C3	H9	105.911
H6	C3	H10	107.831	H7	C2	H8	106.804
H9	C3	H10	106.804

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

using model chemistry: PBE1PBE/6-311G*

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	-0.208
2	C	-0.682
3	C	-0.682
4	H	0.212
5	H	0.225
6	H	0.225
7	H	0.225
8	H	0.230
9	H	0.225
10	H	0.230

	x	y	z	Total
	0.181	-0.108	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	4.328	0.029	0.000
y	0.029	5.116	0.000
z	0.000	0.000	5.940

<r²>	61.295
(<r²>)^1/2	7.829

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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