CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-197.845194
Energy at 298.15K	-197.858381
HF Energy	-197.845194
Nuclear repulsion energy	198.160685

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	2924	0.00
2	A₁	1444	1394	0.00
3	A₁	730	705	0.00
4	A₂	244	235	0.00
5	E	3083	2977	0.00
5	E	3083	2977	0.00
6	E	1499	1447	0.00
6	E	1499	1447	0.00
7	E	1097	1059	0.00
7	E	1097	1059	0.00
8	E	339	327	0.00
8	E	339	327	0.00
9	T₁	3082	2976	0.00
9	T₁	3082	2976	0.00
9	T₁	3082	2976	0.00
10	T₁	1491	1440	0.00
10	T₁	1491	1440	0.00
10	T₁	1491	1440	0.00
11	T₁	971	937	0.00
11	T₁	971	937	0.00
11	T₁	971	937	0.00
12	T₁	312	301	0.00
12	T₁	312	301	0.00
12	T₁	312	301	0.00
13	T₂	3088	2981	92.64
13	T₂	3088	2981	92.64
13	T₂	3088	2981	92.64
14	T₂	3019	2915	39.25
14	T₂	3019	2915	39.25
14	T₂	3019	2915	39.25
15	T₂	1526	1473	11.34
15	T₂	1526	1473	11.34
15	T₂	1526	1473	11.34
16	T₂	1405	1357	9.12
16	T₂	1405	1357	9.12
16	T₂	1405	1357	9.12
17	T₂	1278	1234	6.21
17	T₂	1278	1234	6.21
17	T₂	1278	1234	6.21
18	T₂	932	900	0.29
18	T₂	932	900	0.29
18	T₂	932	900	0.29
19	T₂	426	412	0.07
19	T₂	426	412	0.07
19	T₂	426	412	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35037.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33825.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP

A	B	C
0.14778	0.14778	0.14778

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.887	0.887	0.887
C3	-0.887	-0.887	0.887
C4	-0.887	0.887	-0.887
C5	0.887	-0.887	-0.887
H6	1.531	0.282	1.531
H7	1.531	1.531	0.282
H8	0.282	1.531	1.531
H9	-1.531	-1.531	0.282
H10	-0.282	-1.531	1.531
H11	-1.531	-0.282	1.531
H12	-1.531	0.282	-1.531
H13	-1.531	1.531	-0.282
H14	-0.282	1.531	-1.531
H15	1.531	-1.531	-0.282
H16	0.282	-1.531	-1.531
H17	1.531	-0.282	-1.531

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5372	1.5372	1.5372	1.5372	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839
C2	1.5372		2.5102	2.5102	2.5102	1.0933	1.0933	1.0933	3.4738	2.7629	2.7629	3.4738	2.7629	2.7629	2.7629	3.4738	2.7629
C3	1.5372	2.5102		2.5102	2.5102	2.7629	3.4738	2.7629	1.0933	1.0933	1.0933	2.7629	2.7629	3.4738	2.7629	2.7629	3.4738
C4	1.5372	2.5102	2.5102		2.5102	3.4738	2.7629	2.7629	2.7629	3.4738	2.7629	1.0933	1.0933	1.0933	3.4738	2.7629	2.7629
C5	1.5372	2.5102	2.5102	2.5102		2.7629	2.7629	3.4738	2.7629	2.7629	3.4738	2.7629	3.4738	2.7629	1.0933	1.0933	1.0933
H6	2.1839	1.0933	2.7629	3.4738	2.7629		1.7663	1.7663	3.7722	2.5649	3.1143	4.3312	3.7722	3.7722	2.5649	3.7722	3.1143
H7	2.1839	1.0933	3.4738	2.7629	2.7629	1.7663		1.7663	4.3312	3.7722	3.7722	3.7722	3.1143	2.5649	3.1143	3.7722	2.5649
H8	2.1839	1.0933	2.7629	2.7629	3.4738	1.7663	1.7663		3.7722	3.1143	2.5649	3.7722	2.5649	3.1143	3.7722	4.3312	3.7722
H9	2.1839	3.4738	1.0933	2.7629	2.7629	3.7722	4.3312	3.7722		1.7663	1.7663	2.5649	3.1143	3.7722	3.1143	2.5649	3.7722
H10	2.1839	2.7629	1.0933	3.4738	2.7629	2.5649	3.7722	3.1143	1.7663		1.7663	3.7722	3.7722	4.3312	2.5649	3.1143	3.7722
H11	2.1839	2.7629	1.0933	2.7629	3.4738	3.1143	3.7722	2.5649	1.7663	1.7663		3.1143	2.5649	3.7722	3.7722	3.7722	4.3312
H12	2.1839	3.4738	2.7629	1.0933	2.7629	4.3312	3.7722	3.7722	2.5649	3.7722	3.1143		1.7663	1.7663	3.7722	2.5649	3.1143
H13	2.1839	2.7629	2.7629	1.0933	3.4738	3.7722	3.1143	2.5649	3.1143	3.7722	2.5649	1.7663		1.7663	4.3312	3.7722	3.7722
H14	2.1839	2.7629	3.4738	1.0933	2.7629	3.7722	2.5649	3.1143	3.7722	4.3312	3.7722	1.7663	1.7663		3.7722	3.1143	2.5649
H15	2.1839	2.7629	2.7629	3.4738	1.0933	2.5649	3.1143	3.7722	3.1143	2.5649	3.7722	3.7722	4.3312	3.7722		1.7663	1.7663
H16	2.1839	3.4738	2.7629	2.7629	1.0933	3.7722	3.7722	4.3312	2.5649	3.1143	3.7722	2.5649	3.7722	3.1143	1.7663		1.7663
H17	2.1839	2.7629	3.4738	2.7629	1.0933	3.1143	2.5649	3.7722	3.7722	3.7722	4.3312	3.1143	3.7722	2.5649	1.7663	1.7663

picture of Propane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.126	C1	C2	H7	111.126
C1	C2	H8	111.126	C1	C3	H9	111.126
C1	C3	H10	111.126	C1	C3	H11	111.126
C1	C4	H12	111.126	C1	C4	H13	111.126
C1	C4	H14	111.126	C1	C5	H15	111.126
C1	C5	H16	111.126	C1	C5	H17	111.126
C2	C1	C3	109.471	C2	C1	C4	109.471
C2	C1	C5	109.471	C3	C1	C4	109.471
C3	C1	C5	109.471	C4	C1	C5	109.471
H6	C2	H7	107.767	H6	C2	H8	107.767
H7	C2	H8	107.767	H9	C3	H10	107.767
H9	C3	H11	107.767	H10	C3	H11	107.767
H12	C4	H13	107.767	H12	C4	H14	107.767
H13	C4	H14	107.767	H15	C5	H16	107.767
H15	C5	H17	107.767	H16	C5	H17	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	-0.359
3	C	-0.359
4	C	-0.359
5	C	-0.359
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.116
14	H	0.116
15	H	0.116
16	H	0.116
17	H	0.116

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.942	0.000	0.000
y	0.000	-35.942	0.000
z	0.000	0.000	-35.942

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.300	0.000	0.000
y	0.000	9.300	0.000
z	0.000	0.000	9.300

<r²> (average value of r²) Å²

<r²>	136.395
(<r²>)^1/2	11.679

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12 (Propane, 2,2-dimethyl-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)