CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-272.801991
Energy at 298.15K	-272.815295
Nuclear repulsion energy	268.842372

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3029	30.48
2	A	3157	3023	47.39
3	A	3150	3017	11.99
4	A	3141	3009	52.44
5	A	3065	2935	8.69
6	A	3058	2928	28.37
7	A	3025	2897	49.54
8	A	1560	1494	18.87
9	A	1552	1486	8.51
10	A	1539	1474	3.90
11	A	1528	1464	1.81
12	A	1497	1433	0.02
13	A	1457	1395	11.24
14	A	1432	1372	19.38
15	A	1318	1262	16.74
16	A	1251	1198	81.32
17	A	1204	1153	6.69
18	A	1086	1040	54.06
19	A	1060	1015	35.31
20	A	948	908	0.14
21	A	847	811	9.88
22	A	719	689	8.75
23	A	507	485	2.18
24	A	408	391	1.36
25	A	362	347	0.91
26	A	281	269	0.87
27	A	252	241	0.58
28	A	3162	3029	30.28
29	A	3150	3017	8.22
30	A	3137	3004	0.23
31	A	3093	2963	67.74
32	A	3054	2925	16.13
33	A	1546	1480	0.63
34	A	1531	1466	7.73
35	A	1526	1462	1.68
36	A	1511	1447	0.05
37	A	1432	1372	20.80
38	A	1293	1238	30.03
39	A	1166	1117	0.47
40	A	1061	1016	1.95
41	A	986	944	0.03
42	A	940	900	0.00
43	A	452	433	6.83
44	A	337	323	3.12
45	A	275	263	1.42
46	A	224	215	1.41
47	A	187	179	1.65
48	A	70	67	5.11

Unscaled Zero Point Vibrational Energy (zpe) 36350.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34812.4 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 B3PW91/6-31G

A	B	C
0.14464	0.08928	0.08897

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.773	-0.832	0.000
C2	0.000	0.423	0.000
C3	-1.097	1.488	0.000
C4	-0.039	-2.073	0.000
H5	-0.798	-2.857	0.000
H6	-0.663	2.494	0.000
C7	0.858	0.524	1.267
C8	0.858	0.524	-1.267
H9	0.589	-2.191	0.893
H10	0.589	-2.191	-0.893
H11	0.235	0.376	-2.155
H12	0.235	0.376	2.155
H13	1.324	1.514	1.332
H14	1.324	1.514	-1.332
H15	1.662	-0.221	1.277
H16	1.662	-0.221	-1.277
H17	-1.728	1.373	-0.886
H18	-1.728	1.373	0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4734	2.3421	1.4416	2.0255	3.3271	2.4704	2.4704	2.1207	2.1207	2.6681	2.6681	3.4162	3.4162	2.8157	2.8157	2.5614	2.5614
C2	1.4734		1.5290	2.4958	3.3756	2.1743	1.5337	1.5337	2.8239	2.8239	2.1684	2.1684	2.1717	2.1717	2.1919	2.1919	2.1623	2.1623
C3	2.3421	1.5290		3.7144	4.3551	1.0955	2.5213	2.5213	4.1437	4.1437	2.7666	2.7666	2.7634	2.7634	3.4869	3.4869	1.0941	1.0941
C4	1.4416	2.4958	3.7144		1.0917	4.6087	3.0253	3.0253	1.0979	1.0979	3.2737	3.2737	4.0610	4.0610	2.8197	2.8197	3.9388	3.9388
H5	2.0255	3.3756	4.3551	1.0917		5.3523	3.9724	3.9724	1.7791	1.7791	4.0207	4.0207	5.0378	5.0378	3.8250	3.8250	4.4211	4.4211
H6	3.3271	2.1743	1.0955	4.6087	5.3523		2.7925	2.7925	4.9301	4.9301	3.1518	3.1518	2.5850	2.5850	3.7947	3.7947	1.7820	1.7820
C7	2.4704	1.5337	2.5213	3.0253	3.9724	2.7925		2.5344	2.7535	3.4798	3.4819	1.0949	1.0958	2.8197	1.0956	2.7697	3.4710	2.7486
C8	2.4704	1.5337	2.5213	3.0253	3.9724	2.7925	2.5344		3.4798	2.7535	1.0949	3.4819	2.8197	1.0958	2.7697	1.0956	2.7486	3.4710
H9	2.1207	2.8239	4.1437	1.0979	1.7791	4.9301	2.7535	3.4798		1.7865	4.0009	2.8821	3.8018	4.3832	2.2757	3.1210	4.6082	4.2507
H10	2.1207	2.8239	4.1437	1.0979	1.7791	4.9301	3.4798	2.7535	1.7865		2.8821	4.0009	4.3832	3.8018	3.1210	2.2757	4.2507	4.6082
H11	2.6681	2.1684	2.7666	3.2737	4.0207	3.1518	3.4819	1.0949	4.0009	2.8821		4.3104	3.8261	1.7772	3.7643	1.7788	2.5411	3.7547
H12	2.6681	2.1684	2.7666	3.2737	4.0207	3.1518	1.0949	3.4819	2.8821	4.0009	4.3104		1.7772	3.8261	1.7788	3.7643	3.7547	2.5411
H13	3.4162	2.1717	2.7634	4.0610	5.0378	2.5850	1.0958	2.8197	3.8018	4.3832	3.8261	1.7772		2.6634	1.7676	3.1503	3.7758	3.0879
H14	3.4162	2.1717	2.7634	4.0610	5.0378	2.5850	2.8197	1.0958	4.3832	3.8018	1.7772	3.8261	2.6634		3.1503	1.7676	3.0879	3.7758
H15	2.8157	2.1919	3.4869	2.8197	3.8250	3.7947	1.0956	2.7697	2.2757	3.1210	3.7643	1.7788	1.7676	3.1503		2.5533	4.3255	3.7661
H16	2.8157	2.1919	3.4869	2.8197	3.8250	3.7947	2.7697	1.0956	3.1210	2.2757	1.7788	3.7643	3.1503	1.7676	2.5533		3.7661	4.3255
H17	2.5614	2.1623	1.0941	3.9388	4.4211	1.7820	3.4710	2.7486	4.6082	4.2507	2.5411	3.7547	3.7758	3.0879	4.3255	3.7661		1.7727
H18	2.5614	2.1623	1.0941	3.9388	4.4211	1.7820	2.7486	3.4710	4.2507	4.6082	3.7547	2.5411	3.0879	3.7758	3.7661	4.3255	1.7727

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	102.524	O1	C2	C7	110.458
O1	C2	C8	110.458	O1	C4	H5	105.333
O1	C4	H9	112.542	O1	C4	H10	112.542
C2	O1	C4	117.775	C2	C3	H6	110.802
C2	C3	H17	109.935	C2	C3	H18	109.935
C2	C7	H12	110.044	C2	C7	H13	110.254
C2	C7	H15	111.875	C2	C8	H11	110.044
C2	C8	H14	110.254	C2	C8	H16	111.875
C3	C2	C7	110.820	C3	C2	C8	110.820
H5	C4	H9	108.678	H5	C4	H10	108.678
H6	C3	H17	108.952	H6	C3	H18	108.952
C7	C2	C8	111.432	H9	C4	H10	108.894
H11	C8	H14	108.440	H11	C8	H16	108.594
H12	C7	H13	108.440	H12	C7	H15	108.594
H13	C7	H15	107.532	H14	C8	H16	107.532
H17	C3	H18	108.211

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.529
2	C	0.202
3	C	-0.444
4	C	-0.220
5	H	0.180
6	H	0.146
7	C	-0.470
8	C	-0.470
9	H	0.147
10	H	0.147
11	H	0.172
12	H	0.172
13	H	0.158
14	H	0.158
15	H	0.155
16	H	0.155
17	H	0.170
18	H	0.170

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

	x	y	z	Total
	1.551	0.086	0.000	1.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.126	-1.228	0.000
y	-1.228	-36.151	0.000
z	0.000	0.000	-39.319

Traceless
	x	y	z
x	-3.391	-1.228	0.000
y	-1.228	4.072	0.000
z	0.000	0.000	-0.681

Polar
3z²-r²	-1.362
x²-y²	-4.975
xy	-1.228
xz	0.000
yz	0.000

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

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

<r²> (average value of r²) Å²

<r²>	182.199
(<r²>)^1/2	13.498

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

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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: B3PW91/6-31G

States and conformations

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