CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-272.878037
Energy at 298.15K	-272.891281
Nuclear repulsion energy	272.275341

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3011	59.52
2	A	3138	3008	38.75
3	A	3136	3006	34.12
4	A	3132	3002	5.99
5	A	3130	3001	6.58
6	A	3126	2996	70.25
7	A	3122	2993	2.26
8	A	3060	2934	93.29
9	A	3059	2932	6.34
10	A	3052	2926	29.71
11	A	3046	2920	0.89
12	A	3006	2881	49.54
13	A	1537	1473	11.05
14	A	1531	1468	9.24
15	A	1526	1463	4.29
16	A	1512	1450	2.37
17	A	1504	1442	5.47
18	A	1499	1437	1.65
19	A	1494	1432	0.11
20	A	1488	1427	0.72
21	A	1477	1416	0.01
22	A	1423	1364	15.33
23	A	1401	1343	23.56
24	A	1395	1337	25.45
25	A	1296	1243	11.01
26	A	1264	1212	18.71
27	A	1243	1192	97.18
28	A	1216	1166	9.95
29	A	1190	1140	1.32
30	A	1146	1098	97.34
31	A	1043	1000	1.78
32	A	1032	989	2.20
33	A	951	911	0.06
34	A	926	888	0.16
35	A	917	879	0.00
36	A	875	839	18.71
37	A	742	711	5.19
38	A	503	482	1.86
39	A	449	431	7.09
40	A	401	385	0.41
41	A	363	348	0.64
42	A	333	319	0.45
43	A	310	297	2.49
44	A	287	276	0.88
45	A	253	243	0.28
46	A	241	231	0.63
47	A	182	174	0.65
48	A	13	13	3.14

Unscaled Zero Point Vibrational Energy (zpe) 36054.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34561.6 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 B1B95/6-311G*

A	B	C
0.14740	0.09215	0.09199

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.778	-0.006	-0.807
C2	0.397	0.000	0.010
C3	1.530	-0.048	-1.002
C4	-2.016	0.002	-0.147
H5	-2.778	0.010	-0.925
H6	2.502	-0.045	-0.506
C7	0.481	1.280	0.836
C8	0.442	-1.229	0.912
H9	-2.155	0.891	0.478
H10	-2.168	-0.890	0.473
H11	0.302	-2.136	0.321
H12	0.361	2.153	0.190
H13	1.450	1.353	1.334
H14	1.406	-1.298	1.420
H15	-0.286	1.319	1.611
H16	-0.330	-1.199	1.683
H17	1.450	-0.949	-1.611
H18	1.473	0.815	-1.667

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4317	2.3165	1.4022	2.0029	3.2942	2.4371	2.4374	2.0863	2.0852	2.6409	2.6373	3.3756	3.3760	2.8011	2.7974	2.5493	2.5462
C2	1.4317		1.5197	2.4175	3.3096	2.1679	1.5254	1.5254	2.7430	2.7535	2.1607	2.1604	2.1655	2.1653	2.1836	2.1830	2.1535	2.1531
C3	2.3165	1.5197		3.6469	4.3083	1.0912	2.4978	2.4985	4.0800	4.0683	2.7599	2.7617	2.7243	2.7279	3.4628	3.4632	1.0910	1.0908
C4	1.4022	2.4175	3.6469		1.0891	4.5319	2.9719	2.9454	1.0961	1.0960	3.1872	3.2234	4.0032	3.9810	2.7958	2.7625	3.8799	3.8913
H5	2.0029	3.3096	4.3083	1.0891		5.2965	3.9156	3.9084	1.7701	1.7703	3.9547	3.9610	4.9775	4.9709	3.7885	3.7754	4.3887	4.3896
H6	3.2942	2.1679	1.0912	4.5319	5.2965		2.7643	2.7676	4.8509	4.8453	3.1461	3.1458	2.5390	2.5459	3.7572	3.7615	1.7735	1.7732
C7	2.4371	1.5254	2.4978	2.9719	3.9156	2.7643		2.5111	2.6882	3.4430	3.4597	1.0915	1.0917	2.8005	1.0916	2.7430	3.4488	2.7321
C8	2.4374	1.5254	2.4985	2.9454	3.9084	2.7676	2.5111		3.3803	2.6679	1.0918	3.4591	2.8039	1.0916	2.7406	1.0917	2.7312	3.4489
H9	2.0863	2.7430	4.0800	1.0961	1.7701	4.8509	2.6882	3.3803		1.7804	3.9016	2.8297	3.7333	4.2842	2.2267	3.0246	4.5545	4.2156
H10	2.0852	2.7535	4.0683	1.0960	1.7703	4.8453	3.4430	2.6679	1.7804		2.7703	3.9662	4.3422	3.7193	3.1164	2.2219	4.1748	4.5539
H11	2.6409	2.1607	2.7599	3.1872	3.9547	3.1461	3.4597	1.0918	3.9016	2.7703		4.2911	3.8102	1.7693	3.7345	1.7705	2.5409	3.7457
H12	2.6373	2.1604	2.7617	3.2234	3.9610	3.1458	1.0915	3.4591	2.8297	3.9662	4.2911		1.7693	3.8088	1.7703	3.7338	3.7484	2.5447
H13	3.3756	2.1655	2.7243	4.0032	4.9775	2.5390	1.0917	2.8039	3.7333	4.3422	3.8102	1.7693		2.6525	1.7583	3.1311	3.7376	3.0485
H14	3.3760	2.1653	2.7279	3.9810	4.9709	2.5459	2.8005	1.0916	4.2842	3.7193	1.7693	3.8088	2.6525		3.1217	1.7588	3.0509	3.7411
H15	2.8011	2.1836	3.4628	2.7958	3.7885	3.7572	1.0916	2.7406	2.2267	3.1164	3.7345	1.7703	1.7583	3.1217		2.5191	4.3056	3.7545
H16	2.7974	2.1830	3.4632	2.7625	3.7754	3.7615	2.7430	1.0917	3.0246	2.2219	1.7705	3.7338	3.1311	1.7588	2.5191		3.7526	4.3050
H17	2.5493	2.1535	1.0910	3.8799	4.3887	1.7735	3.4488	2.7312	4.5545	4.1748	2.5409	3.7484	3.7376	3.0509	4.3056	3.7526		1.7652
H18	2.5462	2.1531	1.0908	3.8913	4.3896	1.7732	2.7321	3.4489	4.2156	4.5539	3.7457	2.5447	3.0485	3.7411	3.7545	4.3050	1.7652

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	103.380	O1	C2	C7	110.967
O1	C2	C8	110.987	O1	C4	H5	106.339
O1	C4	H9	112.673	O1	C4	H10	112.582
C2	O1	C4	117.092	C2	C3	H6	111.208
C2	C3	H17	110.074	C2	C3	H18	110.048
C2	C7	H12	110.180	C2	C7	H13	110.579
C2	C7	H15	112.035	C2	C8	H11	110.196
C2	C8	H14	110.573	C2	C8	H16	111.987
C3	C2	C7	110.221	C3	C2	C8	110.269
H5	C4	H9	108.205	H5	C4	H10	108.225
H6	C3	H17	108.719	H6	C3	H18	108.709
C7	C2	C8	110.792	H9	C4	H10	108.623
H11	C8	H14	108.258	H11	C8	H16	108.367
H12	C7	H13	108.268	H12	C7	H15	108.364
H13	C7	H15	107.286	H14	C8	H16	107.333
H17	C3	H18	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.331
2	C	0.067
3	C	-0.619
4	C	-0.456
5	H	0.222
6	H	0.210
7	C	-0.640
8	C	-0.645
9	H	0.200
10	H	0.201
11	H	0.231
12	H	0.231
13	H	0.221
14	H	0.222
15	H	0.217
16	H	0.218
17	H	0.226
18	H	0.226

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

	x	y	z	Total
	-0.013	0.009	1.217	1.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.211	-0.012	-0.523
y	-0.012	-40.093	-0.020
z	-0.523	-0.020	-41.486

Traceless
	x	y	z
x	3.579	-0.012	-0.523
y	-0.012	-0.744	-0.020
z	-0.523	-0.020	-2.835

Polar
3z²-r²	-5.669
x²-y²	2.882
xy	-0.012
xz	-0.523
yz	-0.020

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

	x	y	z
x	9.951	0.001	-0.068
y	0.001	8.877	-0.000
z	-0.068	-0.000	8.683

<r²> (average value of r²) Å²

<r²>	178.300
(<r²>)^1/2	13.353

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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