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	hartrees
Energy at 0K	-118.240151
Energy at 298.15K
HF Energy	-118.153470
Nuclear repulsion energy	75.067093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	35.58
2	A'	3130	3130	23.42
3	A'	3065	3065	62.67
4	A'	2990	2990	49.94
5	A'	1559	1559	4.78
6	A'	1545	1545	15.07
7	A'	1484	1484	3.95
8	A'	1229	1229	4.37
9	A'	1083	1083	0.73
10	A'	899	899	1.55
11	A'	409	409	15.37
12	A'	365	365	13.33
13	A'	121	121	0.46
14	A"	3130	3130	31.28
15	A"	3064	3064	6.55
16	A"	2986	2986	26.55
17	A"	1548	1548	1.89
18	A"	1535	1535	0.73
19	A"	1469	1469	5.16
20	A"	1426	1426	7.10
21	A"	1181	1181	0.25
22	A"	998	998	0.88
23	A"	983	983	0.54
24	A"	115	115	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.540	0.000
C2	-0.010	-0.200	1.304
C3	-0.010	-0.200	-1.304
H4	0.215	1.603	0.000
H5	-0.759	-1.004	1.305
H6	-0.759	-1.004	-1.305
H7	0.963	-0.681	1.509
H8	-0.224	0.464	2.148
H9	0.963	-0.681	-1.509
H10	-0.224	0.464	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4995	1.4995	1.0865	2.1558	2.1558	2.1712	2.1600	2.1712	2.1600
C2	1.4995		2.6089	2.2363	1.0989	2.8318	1.1044	1.0948	3.0158	3.5223
C3	1.4995	2.6089		2.2363	2.8318	1.0989	3.0158	3.5223	1.1044	1.0948
H4	1.0865	2.2363	2.2363		3.0735	3.0735	2.8378	2.4704	2.8378	2.4704
H5	2.1558	1.0989	2.8318	3.0735		2.6108	1.7634	1.7750	3.3152	3.7904
H6	2.1558	2.8318	1.0989	3.0735	2.6108		3.3152	3.7904	1.7634	1.7750
H7	2.1712	1.1044	3.0158	2.8378	1.7634	3.3152		1.7691	3.0186	4.0122
H8	2.1600	1.0948	3.5223	2.4704	1.7750	3.7904	1.7691		4.0122	4.2960
H9	2.1712	3.0158	1.1044	2.8378	3.3152	1.7634	3.0186	4.0122		1.7691
H10	2.1600	3.5223	1.0948	2.4704	3.7904	1.7750	4.0122	4.2960	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.198	C1	C2	H7	112.106
C1	C2	H8	111.786	C1	C3	H6	111.198
C1	C3	H9	112.106	C1	C3	H10	111.786
C2	C1	C3	120.905	C2	C1	H4	118.847
C3	C1	H4	118.847	H5	C2	H7	106.331
H5	C2	H8	108.026	H6	C3	H9	106.331
H6	C3	H10	108.026	H7	C2	H8	107.112
H9	C3	H10	107.112

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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