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	hartrees
Energy at 0K	-118.186530
Energy at 298.15K	-118.192646
HF Energy	-117.677667
Nuclear repulsion energy	75.748351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3247	3247
2	A'	3166	3166
3	A'	3099	3099
4	A'	3025	3025
5	A'	1507	1507
6	A'	1496	1496
7	A'	1419	1419
8	A'	1188	1188
9	A'	1034	1034
10	A'	906	906
11	A'	389	389
12	A'	340	340
13	A'	128	128
14	A"	3167	3167
15	A"	3100	3100
16	A"	3024	3024
17	A"	1494	1494
18	A"	1485	1485
19	A"	1428	1428
20	A"	1377	1377
21	A"	1170	1170
22	A"	950	950
23	A"	939	939
24	A"	103	103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.544	0.000
C2	-0.010	-0.200	1.287
C3	-0.010	-0.200	-1.287
H4	0.216	1.599	0.000
H5	-0.778	-0.976	1.291
H6	-0.778	-0.976	-1.291
H7	0.945	-0.711	1.455
H8	-0.183	0.455	2.138
H9	0.945	-0.711	-1.455
H10	-0.183	0.455	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4867	1.4867	1.0789	2.1370	2.1370	2.1462	2.1465	2.1462	2.1465
C2	1.4867		2.5739	2.2236	1.0917	2.7992	1.0964	1.0875	2.9487	3.4910
C3	1.4867	2.5739		2.2236	2.7992	1.0917	2.9487	3.4910	1.0964	1.0875
H4	1.0789	2.2236	2.2236		3.0473	3.0473	2.8256	2.4572	2.8256	2.4572
H5	2.1370	1.0917	2.7992	3.0473		2.5812	1.7516	1.7664	3.2529	3.7624
H6	2.1370	2.7992	1.0917	3.0473	2.5812		3.2529	3.7624	1.7516	1.7664
H7	2.1462	1.0964	2.9487	2.8256	1.7516	3.2529		1.7598	2.9109	3.9423
H8	2.1465	1.0875	3.4910	2.4572	1.7664	3.7624	1.7598		3.9423	4.2753
H9	2.1462	2.9487	1.0964	2.8256	3.2529	1.7516	2.9109	3.9423		1.7598
H10	2.1465	3.4910	1.0875	2.4572	3.7624	1.7664	3.9423	4.2753	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.024	C1	C2	H7	111.480
C1	C2	H8	112.059	C1	C3	H6	111.024
C1	C3	H9	111.480	C1	C3	H10	112.059
C2	C1	C3	119.913	C2	C1	H4	119.307
C3	C1	H4	119.307	H5	C2	H7	106.351
H5	C2	H8	108.299	H6	C3	H9	106.351
H6	C3	H10	108.299	H7	C2	H8	107.371
H9	C3	H10	107.371

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

using model chemistry: ROMP2/Def2TZVPP

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	-0.089
2	C	-0.158
3	C	-0.158
4	H	0.067
5	H	0.051
6	H	0.051
7	H	0.051
8	H	0.066
9	H	0.051
10	H	0.066

<r²>	61.076
(<r²>)^1/2	7.815

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

using model chemistry: ROMP2/Def2TZVPP

States and conformations

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