CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.493522
Energy at 298.15K	-271.506810
Nuclear repulsion energy	268.133672

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3027	45.66
2	A	3127	3017	9.25
3	A	3123	3013	34.66
4	A	3118	3008	39.98
5	A	3064	2957	4.21
6	A	3057	2949	20.20
7	A	3013	2907	40.12
8	A	1587	1531	20.54
9	A	1581	1526	4.29
10	A	1563	1508	4.37
11	A	1553	1498	0.89
12	A	1506	1453	1.22
13	A	1463	1411	7.82
14	A	1438	1387	16.47
15	A	1296	1250	17.92
16	A	1255	1211	82.44
17	A	1193	1151	9.23
18	A	1082	1044	21.86
19	A	1052	1015	60.52
20	A	934	901	0.02
21	A	838	809	8.72
22	A	705	681	3.99
23	A	498	481	2.26
24	A	393	379	1.08
25	A	361	348	0.80
26	A	277	267	0.85
27	A	249	240	0.59
28	A	3137	3026	28.31
29	A	3127	3017	4.75
30	A	3116	3006	0.04
31	A	3058	2951	73.11
32	A	3050	2943	3.35
33	A	1568	1513	0.38
34	A	1554	1499	7.46
35	A	1549	1495	0.05
36	A	1534	1480	0.00
37	A	1439	1388	17.81
38	A	1276	1232	29.33
39	A	1158	1117	0.08
40	A	1068	1030	2.07
41	A	996	962	0.00
42	A	925	893	0.36
43	A	436	421	5.53
44	A	336	324	3.08
45	A	271	262	1.43
46	A	224	216	0.78
47	A	194	188	1.58
48	A	81	78	4.48

Unscaled Zero Point Vibrational Energy (zpe) 36276.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35003.3 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/3-21G

A	B	C
0.14361	0.08904	0.08850

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-0.833	0.000
C2	0.000	0.414	0.000
C3	-1.097	1.492	0.000
C4	-0.033	-2.074	0.000
H5	-0.784	-2.869	0.000
H6	-0.656	2.494	0.000
C7	0.864	0.527	1.271
C8	0.864	0.527	-1.271
H9	0.599	-2.190	0.891
H10	0.599	-2.190	-0.891
H11	0.235	0.374	-2.153
H12	0.235	0.374	2.153
H13	1.319	1.522	1.326
H14	1.319	1.522	-1.326
H15	1.668	-0.216	1.277
H16	1.668	-0.216	-1.277
H17	-1.725	1.368	-0.887
H18	-1.725	1.368	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4770	2.3446	1.4551	2.0363	3.3293	2.4905	2.4905	2.1375	2.1375	2.6730	2.6730	3.4282	3.4282	2.8386	2.8386	2.5499	2.5499
C2	1.4770		1.5378	2.4890	3.3756	2.1807	1.5404	1.5404	2.8170	2.8170	2.1665	2.1665	2.1732	2.1732	2.1931	2.1931	2.1614	2.1614
C3	2.3446	1.5378		3.7218	4.3722	1.0945	2.5276	2.5276	4.1506	4.1506	2.7679	2.7679	2.7557	2.7557	3.4918	3.4918	1.0939	1.0939
C4	1.4551	2.4890	3.7218		1.0931	4.6107	3.0310	3.0310	1.0983	1.0983	3.2713	3.2713	4.0641	4.0641	2.8241	2.8241	3.9371	3.9371
H5	2.0363	3.3756	4.3722	1.0931		5.3644	3.9827	3.9827	1.7793	1.7793	4.0234	4.0234	5.0453	5.0453	3.8310	3.8310	4.4302	4.4302
H6	3.3293	2.1807	1.0945	4.6107	5.3644		2.7916	2.7916	4.9305	4.9305	3.1507	3.1507	2.5699	2.5699	3.7918	3.7918	1.7876	1.7876
C7	2.4905	1.5404	2.5276	3.0310	3.9827	2.7916		2.5411	2.7564	3.4823	3.4846	1.0947	1.0950	2.8175	1.0952	2.7730	3.4731	2.7482
C8	2.4905	1.5404	2.5276	3.0310	3.9827	2.7916	2.5411		3.4823	2.7564	1.0947	3.4846	2.8175	1.0950	2.7730	1.0952	2.7482	3.4731
H9	2.1375	2.8170	4.1506	1.0983	1.7793	4.9305	2.7564	3.4823		1.7821	3.9966	2.8807	3.8059	4.3830	2.2777	3.1208	4.6067	4.2496
H10	2.1375	2.8170	4.1506	1.0983	1.7793	4.9305	3.4823	2.7564	1.7821		2.8807	3.9966	4.3830	3.8059	3.1208	2.2777	4.2496	4.6067
H11	2.6730	2.1665	2.7679	3.2713	4.0234	3.1507	3.4846	1.0947	3.9966	2.8807		4.3067	3.8208	1.7824	3.7642	1.7802	2.5359	3.7516
H12	2.6730	2.1665	2.7679	3.2713	4.0234	3.1507	1.0947	3.4846	2.8807	3.9966	4.3067		1.7824	3.8208	1.7802	3.7642	3.7516	2.5359
H13	3.4282	2.1732	2.7557	4.0641	5.0453	2.5699	1.0950	2.8175	3.8059	4.3830	3.8208	1.7824		2.6521	1.7734	3.1494	3.7660	3.0783
H14	3.4282	2.1732	2.7557	4.0641	5.0453	2.5699	2.8175	1.0950	4.3830	3.8059	1.7824	3.8208	2.6521		3.1494	1.7734	3.0783	3.7660
H15	2.8386	2.1931	3.4918	2.8241	3.8310	3.7918	1.0952	2.7730	2.2777	3.1208	3.7642	1.7802	1.7734	3.1494		2.5541	4.3247	3.7643
H16	2.8386	2.1931	3.4918	2.8241	3.8310	3.7918	2.7730	1.0952	3.1208	2.2777	1.7802	3.7642	3.1494	1.7734	2.5541		3.7643	4.3247
H17	2.5499	2.1614	1.0939	3.9371	4.4302	1.7876	3.4731	2.7482	4.6067	4.2496	2.5359	3.7516	3.7660	3.0783	4.3247	3.7643		1.7748
H18	2.5499	2.1614	1.0939	3.9371	4.4302	1.7876	2.7482	3.4731	4.2496	4.6067	3.7516	2.5359	3.0783	3.7660	3.7643	4.3247	1.7748

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	102.088	O1	C2	C7	111.239
O1	C2	C8	111.239	O1	C4	H5	105.205
O1	C4	H9	112.931	O1	C4	H10	112.931
C2	O1	C4	116.182	C2	C3	H6	110.760
C2	C3	H17	109.267	C2	C3	H18	109.267
C2	C7	H12	109.441	C2	C7	H13	109.952
C2	C7	H15	111.516	C2	C8	H11	109.441
C2	C8	H14	109.952	C2	C8	H16	111.516
C3	C2	C7	110.401	C3	C2	C8	110.401
H5	C4	H9	108.569	H5	C4	H10	108.569
H6	C3	H17	109.540	H6	C3	H18	109.540
C7	C2	C8	111.143	H9	C4	H10	108.443
H11	C8	H14	108.981	H11	C8	H16	108.767
H12	C7	H13	108.981	H12	C7	H15	108.767
H13	C7	H15	108.134	H14	C8	H16	108.134
H17	C3	H18	108.429

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.484	-0.436
2	C	0.134	0.666
3	C	-0.510	-0.580
4	C	-0.318	-0.026
5	H	0.203	0.094
6	H	0.174	0.145
7	C	-0.540	-0.529
8	C	-0.540	-0.529
9	H	0.174	0.048
10	H	0.174	0.048
11	H	0.199	0.142
12	H	0.199	0.142
13	H	0.186	0.126
14	H	0.186	0.126
15	H	0.184	0.133
16	H	0.184	0.133
17	H	0.198	0.149
18	H	0.198	0.149

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

	x	y	z	Total
	1.358	-0.019	0.000	1.358
CHELPG
AIM
ESP	1.382	-0.036	0.000	1.383

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.072	-1.084	0.000
y	-1.084	-36.577	0.000
z	0.000	0.000	-39.657

Traceless
	x	y	z
x	-2.955	-1.084	0.000
y	-1.084	3.787	0.000
z	0.000	0.000	-0.832

Polar
3z²-r²	-1.665
x²-y²	-4.495
xy	-1.084
xz	0.000
yz	0.000

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

	x	y	z
x	7.550	-0.029	0.000
y	-0.029	9.088	0.000
z	0.000	0.000	7.603

<r²> (average value of r²) Å²

<r²>	182.936
(<r²>)^1/2	13.525

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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