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	hartrees
Energy at 0K	-118.056744
Energy at 298.15K	-118.062970
HF Energy	-117.640479
Nuclear repulsion energy	75.037427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3232	3232
2	A'	3177	3177
3	A'	3119	3119
4	A'	3032	3032
5	A'	1488	1488
6	A'	1481	1481
7	A'	1409	1409
8	A'	1185	1185
9	A'	1037	1037
10	A'	909	909
11	A'	421	421
12	A'	355	355
13	A'	153	153
14	A"	3179	3179
15	A"	3120	3120
16	A"	3030	3030
17	A"	1480	1480
18	A"	1470	1470
19	A"	1426	1426
20	A"	1363	1363
21	A"	1174	1174
22	A"	937	937
23	A"	935	935
24	A"	117	117

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.548	0.000
C2	-0.014	-0.201	1.297
C3	-0.014	-0.201	-1.297
H4	0.312	1.594	0.000
H5	-0.772	-1.005	1.293
H6	-0.772	-1.005	-1.293
H7	0.964	-0.691	1.486
H8	-0.219	0.460	2.155
H9	0.964	-0.691	-1.486
H10	-0.219	0.460	-2.155

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4975	1.4975	1.0952	2.1580	2.1580	2.1681	2.1660	2.1681	2.1660
C2	1.4975		2.5936	2.2379	1.1049	2.8152	1.1106	1.1019	2.9901	3.5199
C3	1.4975	2.5936		2.2379	2.8152	1.1049	2.9901	3.5199	1.1106	1.1019
H4	1.0952	2.2379	2.2379		3.0981	3.0981	2.8024	2.4918	2.8024	2.4918
H5	2.1580	1.1049	2.8152	3.0981		2.5851	1.7748	1.7875	3.2912	3.7861
H6	2.1580	2.8152	1.1049	3.0981	2.5851		3.2912	3.7861	1.7748	1.7875
H7	2.1681	1.1106	2.9901	2.8024	1.7748	3.2912		1.7809	2.9716	3.9971
H8	2.1660	1.1019	3.5199	2.4918	1.7875	3.7861	1.7809		3.9971	4.3091
H9	2.1681	2.9901	1.1106	2.8024	3.2912	1.7748	2.9716	3.9971		1.7809
H10	2.1660	3.5199	1.1019	2.4918	3.7861	1.7875	3.9971	4.3091	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.141	C1	C2	H7	111.605
C1	C2	H8	111.975	C1	C3	H6	111.141
C1	C3	H9	111.605	C1	C3	H10	111.975
C2	C1	C3	119.987	C2	C1	H4	118.517
C3	C1	H4	118.517	H5	C2	H7	106.466
H5	C2	H8	108.183	H6	C3	H9	106.466
H6	C3	H10	108.183	H7	C2	H8	107.208
H9	C3	H10	107.208

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

using model chemistry: ROMP2/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.203
2	C	-0.026
3	C	-0.026
4	H	0.036
5	H	0.035
6	H	0.035
7	H	0.036
8	H	0.039
9	H	0.036
10	H	0.039

<r²>	61.929
(<r²>)^1/2	7.869

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

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