CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.285535
Energy at 298.15K	-271.299269
HF Energy	-271.285535
Nuclear repulsion energy	272.662012

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2938	53.41
2	A'	3238	2935	84.04
3	A'	3233	2930	82.60
4	A'	3225	2923	8.80
5	A'	3176	2879	4.71
6	A'	3166	2869	38.94
7	A'	3150	2856	42.12
8	A'	1643	1489	8.35
9	A'	1635	1482	5.35
10	A'	1621	1469	2.20
11	A'	1609	1458	2.02
12	A'	1603	1453	0.38
13	A'	1551	1406	12.21
14	A'	1529	1386	14.26
15	A'	1397	1266	17.81
16	A'	1364	1236	146.51
17	A'	1311	1188	2.25
18	A'	1244	1127	121.09
19	A'	1132	1026	4.16
20	A'	993	900	0.11
21	A'	952	863	22.86
22	A'	773	701	4.36
23	A'	543	492	1.63
24	A'	442	401	0.65
25	A'	388	352	0.80
26	A'	306	277	0.63
27	A'	277	251	0.29
28	A"	3239	2936	54.13
29	A"	3229	2927	0.49
30	A"	3224	2922	7.42
31	A"	3196	2897	75.96
32	A"	3164	2868	16.37
33	A"	1631	1479	1.55
34	A"	1615	1464	4.12
35	A"	1604	1454	0.07
36	A"	1592	1443	0.05
37	A"	1525	1383	15.85
38	A"	1359	1232	20.18
39	A"	1285	1165	3.57
40	A"	1128	1022	3.39
41	A"	1035	938	0.03
42	A"	982	890	0.33
43	A"	495	448	6.71
44	A"	366	332	1.35
45	A"	307	278	1.20
46	A"	249	226	1.68
47	A"	184	166	1.75
48	A"	45	41	2.82

Unscaled Zero Point Vibrational Energy (zpe) 38096.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34530.5 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 HF/Def2TZVPP

A	B	C
0.14778	0.09166	0.09161

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.412	-1.025	0.000
C2	-0.134	0.373	0.000
C3	-1.520	1.011	0.000
C4	0.626	-1.959	0.000
H5	0.167	-2.937	0.000
H6	-1.453	2.092	0.000
C7	0.626	0.787	1.260
C8	0.626	0.787	-1.260
H9	1.249	-1.876	0.881
H10	1.249	-1.876	-0.881
H11	0.116	0.429	-2.145
H12	0.116	0.429	2.145
H13	0.687	1.866	1.317
H14	0.687	1.866	-1.317
H15	1.639	0.408	1.273
H16	1.639	0.408	-1.273
H17	-2.074	0.700	-0.875
H18	-2.074	0.700	0.875

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4254	2.3180	1.3961	1.9972	3.2865	2.4388	2.4388	2.0635	2.0635	2.6447	2.6447	3.3616	3.3616	2.8072	2.8072	2.5510	2.5510
C2	1.4254		1.5254	2.4527	3.3233	2.1668	1.5288	1.5288	2.7832	2.7832	2.1605	2.1605	2.1534	2.1534	2.1832	2.1832	2.1535	2.1535
C3	2.3180	1.5254		3.6639	4.2929	1.0832	2.4987	2.4987	4.0958	4.0958	2.7596	2.7596	2.7082	2.7082	3.4587	3.4587	1.0817	1.0817
C4	1.3961	2.4527	3.6639		1.0800	4.5534	3.0210	3.0210	1.0822	1.0822	3.2503	3.2503	4.0458	4.0458	2.8722	2.8722	3.8897	3.8897
H5	1.9972	3.3233	4.2929	1.0800		5.2833	3.9574	3.9574	1.7526	1.7526	3.9914	3.9914	5.0070	5.0070	3.8695	3.8695	4.3610	4.3610
H6	3.2865	2.1668	1.0832	4.5534	5.2833		2.7597	2.7597	4.8808	4.8808	3.1352	3.1352	2.5227	2.5227	3.7442	3.7442	1.7574	1.7574
C7	2.4388	1.5288	2.4987	3.0210	3.9574	2.7597		2.5205	2.7605	3.4730	3.4622	1.0826	1.0827	2.7946	1.0814	2.7547	3.4439	2.7290
C8	2.4388	1.5288	2.4987	3.0210	3.9574	2.7597	2.5205		3.4730	2.7605	1.0826	3.4622	2.7946	1.0827	2.7547	1.0814	2.7290	3.4439
H9	2.0635	2.7832	4.0958	1.0822	1.7526	4.8808	2.7605	3.4730		1.7621	3.9693	2.8626	3.8090	4.3759	2.3498	3.1637	4.5570	4.2049
H10	2.0635	2.7832	4.0958	1.0822	1.7526	4.8808	3.4730	2.7605	1.7621		2.8626	3.9693	4.3759	3.8090	3.1637	2.3498	4.2049	4.5570
H11	2.6447	2.1605	2.7596	3.2503	3.9914	3.1352	3.4622	1.0826	3.9693	2.8626		4.2906	3.7918	1.7547	3.7429	1.7554	2.5459	3.7408
H12	2.6447	2.1605	2.7596	3.2503	3.9914	3.1352	1.0826	3.4622	2.8626	3.9693	4.2906		1.7547	3.7918	1.7554	3.7429	3.7408	2.5459
H13	3.3616	2.1534	2.7082	4.0458	5.0070	2.5227	1.0827	2.7946	3.8090	4.3759	3.7918	1.7547		2.6334	1.7421	3.1212	3.7132	3.0294
H14	3.3616	2.1534	2.7082	4.0458	5.0070	2.5227	2.7946	1.0827	4.3759	3.8090	1.7547	3.7918	2.6334		3.1212	1.7421	3.0294	3.7132
H15	2.8072	2.1832	3.4587	2.8722	3.8695	3.7442	1.0814	2.7547	2.3498	3.1637	3.7429	1.7554	1.7421	3.1212		2.5468	4.3001	3.7459
H16	2.8072	2.1832	3.4587	2.8722	3.8695	3.7442	2.7547	1.0814	3.1637	2.3498	1.7554	3.7429	3.1212	1.7421	2.5468		3.7459	4.3001
H17	2.5510	2.1535	1.0817	3.8897	4.3610	1.7574	3.4439	2.7290	4.5570	4.2049	2.5459	3.7408	3.7132	3.0294	4.3001	3.7459		1.7508
H18	2.5510	2.1535	1.0817	3.8897	4.3610	1.7574	2.7290	3.4439	4.2049	4.5570	3.7408	2.5459	3.0294	3.7132	3.7459	4.3001	1.7508

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	103.489	O1	C2	C7	111.238
O1	C2	C8	111.238	O1	C4	H5	106.841
O1	C4	H9	112.120	O1	C4	H10	112.120
C2	O1	C4	120.748	C2	C3	H6	111.196
C2	C3	H17	110.219	C2	C3	H18	110.219
C2	C7	H12	110.486	C2	C7	H13	109.916
C2	C7	H15	112.398	C2	C8	H11	110.486
C2	C8	H14	109.916	C2	C8	H16	112.398
C3	C2	C7	109.789	C3	C2	C8	109.789
H5	C4	H9	108.303	H5	C4	H10	108.303
H6	C3	H17	108.541	H6	C3	H18	108.541
C7	C2	C8	111.040	H9	C4	H10	108.998
H11	C8	H14	108.257	H11	C8	H16	108.423
H12	C7	H13	108.257	H12	C7	H15	108.423
H13	C7	H15	107.220	H14	C8	H16	107.220
H17	C3	H18	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.427
2	C	0.432
3	C	-0.190
4	C	0.001
5	H	0.079
6	H	0.041
7	C	-0.271
8	C	-0.271
9	H	0.045
10	H	0.045
11	H	0.074
12	H	0.074
13	H	0.059
14	H	0.059
15	H	0.059
16	H	0.059
17	H	0.065
18	H	0.065

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

	x	y	z	Total
	1.167	0.488	0.000	1.265
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.612	-1.900	0.000
y	-1.900	-38.595	0.000
z	0.000	0.000	-40.079

Traceless
	x	y	z
x	-1.275	-1.900	0.000
y	-1.900	1.750	0.000
z	0.000	0.000	-0.475

Polar
3z²-r²	-0.951
x²-y²	-2.017
xy	-1.900
xz	0.000
yz	0.000

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

	x	y	z
x	9.001	-0.424	0.000
y	-0.424	9.684	0.000
z	0.000	0.000	8.973

<r²> (average value of r²) Å²

<r²>	178.882
(<r²>)^1/2	13.375

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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