CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-272.126785
Energy at 298.15K
HF Energy	-271.197755
Nuclear repulsion energy	271.351584

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.14691	0.09129	0.09114

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	-0.099	-0.820
C2	0.415	0.006	0.021
C3	1.546	-0.090	-0.987
C4	-2.017	-0.014	-0.150
H5	-2.779	-0.083	-0.923
H6	2.509	-0.008	-0.488
C7	0.432	1.343	0.745
C8	0.451	-1.170	0.993
H9	-2.144	0.926	0.393
H10	-2.172	-0.835	0.556
H11	0.392	-2.107	0.453
H12	0.350	2.160	0.035
H13	1.399	1.457	1.252
H14	1.418	-1.160	1.515
H15	-0.329	1.408	1.520
H16	-0.316	-1.083	1.758
H17	1.480	-1.041	-1.520
H18	1.444	0.704	-1.727

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4622	2.3282	1.4127	2.0054	3.3029	2.4467	2.4366	2.0958	2.0932	2.6482	2.6652	3.3830	3.3755	2.8183	2.7972	2.5429	2.5295
C2	1.4622		1.5182	2.4386	3.3321	2.1548	1.5200	1.5256	2.7449	2.7727	2.1567	2.1551	2.1417	2.1444	2.1824	2.1766	2.1457	2.1455
C3	2.3282	1.5182		3.6610	4.3254	1.0874	2.5088	2.5069	4.0686	4.0938	2.7336	2.7458	2.7254	2.7246	3.4703	3.4628	1.0917	1.0900
C4	1.4127	2.4386	3.6610		1.0873	4.5387	2.9395	2.9552	1.0933	1.0937	3.2473	3.2197	3.9751	3.9863	2.7677	2.7706	3.8934	3.8710
H5	2.0054	3.3321	4.3254	1.0873		5.3061	3.8888	3.9095	1.7755	1.7666	4.0052	3.9671	4.9554	4.9723	3.7670	3.7754	4.4057	4.3703
H6	3.3029	2.1548	1.0874	4.5387	5.3061		2.7676	2.7890	4.8268	4.8667	3.1262	3.1042	2.5311	2.5558	3.7536	3.7663	1.7857	1.7817
C7	2.4467	1.5200	2.5088	2.9395	3.8888	2.7676		2.5248	2.6330	3.4002	3.4623	1.0857	1.0980	2.7988	1.0878	2.7332	3.4508	2.7468
C8	2.4366	1.5256	2.5069	2.9552	3.9095	2.7890	2.5248		3.3893	2.6802	1.0833	3.4665	2.8045	1.0995	2.7440	1.0873	2.7180	3.4489
H9	2.0958	2.7449	4.0686	1.0933	1.7755	4.8268	2.6330	3.3893		1.7696	3.9539	2.8054	3.6842	4.2785	2.1900	3.0400	4.5452	4.1736
H10	2.0932	2.7727	4.0938	1.0937	1.7666	4.8667	3.4002	2.6802	1.7696		2.8634	3.9504	4.3004	3.7307	3.0593	2.2252	4.2052	4.5450
H11	2.6482	2.1567	2.7336	3.2473	4.0052	3.1262	3.4623	1.0833	3.9539	2.8634		4.2877	3.7887	1.7547	3.7431	1.8040	2.4921	3.7093
H12	2.6652	2.1551	2.7458	3.2197	3.9671	3.1042	1.0857	3.4665	2.8054	3.9504	4.2877		1.7539	3.7895	1.7975	3.7325	3.7337	2.5347
H13	3.3830	2.1417	2.7254	3.9751	4.9554	2.5311	1.0980	2.8045	3.6842	4.3004	3.7887	1.7539		2.6308	1.7494	3.1065	3.7318	3.0732
H14	3.3755	2.1444	2.7246	3.9863	4.9723	2.5558	2.7988	1.0995	4.2785	3.7307	1.7547	3.7895	2.6308		3.1064	1.7535	3.0378	3.7402
H15	2.8183	2.1824	3.4703	2.7677	3.7670	3.7536	1.0878	2.7440	2.1900	3.0593	3.7431	1.7975	1.7494	3.1064		2.5021	4.3017	3.7659
H16	2.7972	2.1766	3.4628	2.7706	3.7754	3.7663	2.7332	1.0873	3.0400	2.2252	1.8040	3.7325	3.1065	1.7535	2.5021		3.7380	4.2942
H17	2.5429	2.1457	1.0917	3.8934	4.4057	1.7857	3.4508	2.7180	4.5452	4.2052	2.4921	3.7337	3.7318	3.0378	4.3017	3.7380		1.7571
H18	2.5295	2.1455	1.0900	3.8710	4.3703	1.7817	2.7468	3.4489	4.1736	4.5450	3.7093	2.5347	3.0732	3.7402	3.7659	4.2942	1.7571

picture of Propane, 2-methoxy-2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	102.721	O1	C2	C7	110.242
O1	C2	C8	109.258	O1	C4	H5	105.939
O1	C4	H9	112.885	O1	C4	H10	112.640
C2	O1	C4	116.031	C2	C3	H6	110.492
C2	C3	H17	109.517	C2	C3	H18	109.594
C2	C7	H12	110.491	C2	C7	H13	108.710
C2	C7	H15	112.576	C2	C8	H11	110.363
C2	C8	H14	108.461	C2	C8	H16	111.723
C3	C2	C7	111.333	C3	C2	C8	110.896
H5	C4	H9	109.015	H5	C4	H10	108.192
H6	C3	H17	110.068	H6	C3	H18	109.821
C7	C2	C8	111.992	H9	C4	H10	108.020
H11	C8	H14	107.001	H11	C8	H16	112.422
H12	C7	H13	106.862	H12	C7	H15	111.587
H13	C7	H15	106.325	H14	C8	H16	106.611
H17	C3	H18	107.290

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)

using model chemistry: MP2/6-31+G**

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 C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)