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	hartrees
Energy at 0K	-117.652737
Energy at 298.15K	-117.658850
HF Energy	-117.652737
Nuclear repulsion energy	74.844673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3091	24.58
2	A'	3041	3013	13.20
3	A'	2970	2943	41.74
4	A'	2887	2861	41.98
5	A'	1514	1501	6.04
6	A'	1501	1487	17.89
7	A'	1416	1403	7.24
8	A'	1175	1165	7.64
9	A'	1034	1025	3.72
10	A'	865	857	2.02
11	A'	389	385	11.43
12	A'	344	341	22.70
13	A'	117	116	0.44
14	A"	3042	3014	23.12
15	A"	2969	2942	6.44
16	A"	2881	2855	20.68
17	A"	1499	1485	2.23
18	A"	1486	1473	0.83
19	A"	1398	1385	5.65
20	A"	1356	1344	7.91
21	A"	1124	1113	1.12
22	A"	952	943	2.32
23	A"	946	938	0.38
24	A"	121	120	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.547	0.000
C2	-0.011	-0.201	1.301
C3	-0.011	-0.201	-1.301
H4	0.226	1.616	0.000
H5	-0.761	-1.017	1.288
H6	-0.761	-1.017	-1.288
H7	0.974	-0.685	1.501
H8	-0.230	0.461	2.157
H9	0.974	-0.685	-1.501
H10	-0.230	0.461	-2.157

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5007	1.5007	1.0945	2.1612	2.1612	2.1771	2.1694	2.1771	2.1694
C2	1.5007		2.6013	2.2472	1.1086	2.8164	1.1153	1.1041	3.0085	3.5268
C3	1.5007	2.6013		2.2472	2.8164	1.1086	3.0085	3.5268	1.1153	1.1041
H4	1.0945	2.2472	2.2472		3.0932	3.0932	2.8469	2.4885	2.8469	2.4885
H5	2.1612	1.1086	2.8164	3.0932		2.5769	1.7796	1.7947	3.3017	3.7862
H6	2.1612	2.8164	1.1086	3.0932	2.5769		3.3017	3.7862	1.7796	1.7947
H7	2.1771	1.1153	3.0085	2.8469	1.7796	3.3017		1.7865	3.0014	4.0171
H8	2.1694	1.1041	3.5268	2.4885	1.7947	3.7862	1.7865		4.0171	4.3132
H9	2.1771	3.0085	1.1153	2.8469	3.3017	1.7796	3.0014	4.0171		1.7865
H10	2.1694	3.5268	1.1041	2.4885	3.7862	1.7947	4.0171	4.3132	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.954	C1	C2	H7	111.818
C1	C2	H8	111.885	C1	C3	H6	110.954
C1	C3	H9	111.818	C1	C3	H10	111.885
C2	C1	C3	120.154	C2	C1	H4	119.146
C3	C1	H4	119.146	H5	C2	H7	106.308
H5	C2	H8	108.409	H6	C3	H9	106.308
H6	C3	H10	108.409	H7	C2	H8	107.210
H9	C3	H10	107.210

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

using model chemistry: PBEPBE/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	-0.158
2	C	-0.643
3	C	-0.643
4	H	0.188
5	H	0.209
6	H	0.209
7	H	0.209
8	H	0.210
9	H	0.209
10	H	0.210

	x	y	z	Total
	0.199	-0.166	0.000	0.260
CHELPG
AIM
ESP

	x	y	z
x	3.680	0.056	0.000
y	0.056	4.624	0.000
z	0.000	0.000	5.477

<r²>	61.845
(<r²>)^1/2	7.864

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

using model chemistry: PBEPBE/3-21G

States and conformations

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