CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-386.250812
Energy at 298.15K	-386.264224
HF Energy	-386.250812
Nuclear repulsion energy	412.096134

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3049	14.85
2	A	3174	3020	22.41
3	A	3173	3019	31.62
4	A	3172	3018	16.25
5	A	3171	3017	0.83
6	A	3164	3010	28.21
7	A	3150	2997	24.08
8	A	3149	2996	10.99
9	A	3087	2938	31.72
10	A	3080	2931	22.94
11	A	3071	2922	12.61
12	A	3069	2920	28.04
13	A	1853	1763	204.69
14	A	1539	1464	30.73
15	A	1519	1445	11.36
16	A	1514	1441	6.35
17	A	1513	1440	5.82
18	A	1505	1432	0.16
19	A	1499	1426	7.48
20	A	1498	1425	0.27
21	A	1491	1418	0.02
22	A	1485	1413	11.20
23	A	1443	1373	12.92
24	A	1416	1347	5.85
25	A	1408	1340	6.66
26	A	1341	1276	112.30
27	A	1275	1213	8.88
28	A	1251	1190	2.04
29	A	1236	1176	218.05
30	A	1204	1146	80.91
31	A	1186	1128	0.67
32	A	1076	1023	10.13
33	A	1058	1007	0.48
34	A	1038	987	3.01
35	A	973	926	0.09
36	A	962	916	3.35
37	A	958	912	1.75
38	A	894	851	13.79
39	A	812	772	1.65
40	A	786	748	5.38
41	A	596	567	2.50
42	A	501	477	2.78
43	A	379	361	0.97
44	A	364	346	11.43
45	A	341	324	0.54
46	A	322	306	7.36
47	A	289	275	2.68
48	A	267	254	0.06
49	A	255	242	1.75
50	A	212	202	0.20
51	A	200	190	1.71
52	A	132	125	1.74
53	A	112	106	0.61
54	A	36	34	0.64

Unscaled Zero Point Vibrational Energy (zpe) 38699.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 36822.5 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 mPW1PW91/6-31G**

A	B	C
0.10551	0.05047	0.04440

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.896	1.127	-0.001
C2	0.971	-0.089	-0.000
C3	-0.475	0.397	-0.000
C4	1.209	-0.940	1.257
C5	1.209	-0.941	-1.256
O6	-1.344	-0.631	-0.000
O7	-0.831	1.552	-0.000
C8	-2.720	-0.258	-0.000
H9	1.727	1.751	0.879
H10	1.727	1.750	-0.882
H11	2.939	0.799	-0.001
H12	0.550	-1.809	1.278
H13	1.040	-0.357	2.167
H14	2.245	-1.291	1.272
H15	0.550	-1.811	-1.276
H16	1.039	-0.360	-2.166
H17	2.245	-1.292	-1.271
H18	-3.281	-1.190	-0.002
H19	-2.960	0.334	-0.885
H20	-2.960	0.331	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5274	2.4801	2.5148	2.5148	3.6863	2.7596	4.8191	1.0917	1.0917	1.0933	3.4739	2.7631	2.7552	3.4739	2.7632	2.7551	5.6721	4.9988	5.0004
C2	1.5274		1.5251	1.5364	1.5363	2.3780	2.4370	3.6951	2.1743	2.1743	2.1587	2.1842	2.1845	2.1651	2.1842	2.1844	2.1651	4.3929	4.0514	4.0522
C3	2.4801	1.5251		2.4903	2.4905	1.3468	1.2085	2.3392	2.7299	2.7301	3.4369	2.7479	2.7491	3.4445	2.7481	2.7492	3.4446	3.2247	2.6390	2.6403
C4	2.5148	1.5364	2.4903		2.5124	2.8626	3.4569	4.1814	2.7656	3.4746	2.7561	1.0915	1.0936	1.0937	2.7579	3.4761	2.7545	4.6702	4.8570	4.3747
C5	2.5148	1.5363	2.4905	2.5124		2.8622	3.4575	4.1813	3.4746	2.7656	2.7562	2.7579	3.4761	2.7544	1.0915	1.0936	1.0937	4.6690	4.3752	4.8575
O6	3.6863	2.3780	1.3468	2.8626	2.8622		2.2426	1.4257	3.9848	3.9847	4.5155	2.5706	3.2330	3.8647	2.5704	3.2324	3.8645	2.0163	2.0797	2.0797
O7	2.7596	2.4370	1.2085	3.4569	3.4575	2.2426		2.6161	2.7124	2.7129	3.8441	3.8520	3.4409	4.3776	3.8525	3.4418	4.3780	3.6775	2.6075	2.6100
C8	4.8191	3.6951	2.3392	4.1814	4.1813	1.4257	2.6161		4.9583	4.9583	5.7568	3.8384	4.3406	5.2286	3.8384	4.3402	5.2285	1.0885	1.0915	1.0915
H9	1.0917	2.1743	2.7299	2.7656	3.4746	3.9848	2.7124	4.9583		1.7610	1.7740	3.7706	2.5639	3.1104	4.3259	3.7689	3.7621	5.8745	5.2047	4.8978
H10	1.0917	2.1743	2.7301	3.4746	2.7656	3.9847	2.7129	4.9583	1.7610		1.7740	4.3259	3.7689	3.7622	3.7706	2.5640	3.1103	5.8739	4.8961	5.2071
H11	1.0933	2.1587	3.4369	2.7561	2.7562	4.5155	3.8441	5.7568	1.7740	1.7740		3.7610	3.1051	2.5441	3.7610	3.1053	2.5440	6.5306	5.9827	5.9840
H12	3.4739	2.1842	2.7479	1.0915	2.7579	2.5706	3.8520	3.8384	3.7706	4.3259	3.7610		1.7716	1.7723	2.5532	3.7685	3.1042	4.0863	4.6465	4.1300
H13	2.7631	2.1845	2.7491	1.0936	3.4761	3.2330	3.4409	4.3406	2.5639	3.7689	3.1051	1.7716		1.7676	3.7685	4.3332	3.7612	4.9057	5.0782	4.2559
H14	2.7552	2.1651	3.4445	1.0937	2.7544	3.8647	4.3776	5.2286	3.1104	3.7622	2.5441	1.7723	1.7676		3.1040	3.7612	2.5437	5.6720	5.8638	5.4658
H15	3.4739	2.1842	2.7481	2.7579	1.0915	2.5704	3.8525	3.8384	4.3259	3.7706	3.7610	2.5532	3.7685	3.1040		1.7716	1.7723	4.0850	4.1316	4.6463
H16	2.7632	2.1844	2.7492	3.4761	1.0936	3.2324	3.4418	4.3402	3.7689	2.5640	3.1053	3.7685	4.3332	3.7612	1.7716		1.7675	4.9035	4.2562	5.0793
H17	2.7551	2.1651	3.4446	2.7545	1.0937	3.8645	4.3780	5.2285	3.7621	3.1103	2.5440	3.1042	3.7612	2.5437	1.7723	1.7675		5.6710	5.4664	5.8642
H18	5.6721	4.3929	3.2247	4.6702	4.6690	2.0163	3.6775	1.0885	5.8745	5.8739	6.5306	4.0863	4.9057	5.6720	4.0850	4.9035	5.6710		1.7910	1.7909
H19	4.9988	4.0514	2.6390	4.8570	4.3752	2.0797	2.6075	1.0915	5.2047	4.8961	5.9827	4.6465	5.0782	5.8638	4.1316	4.2562	5.4664	1.7910		1.7724
H20	5.0004	4.0522	2.6403	4.3747	4.8575	2.0797	2.6100	1.0915	4.8978	5.2071	5.9840	4.1300	4.2559	5.4658	4.6463	5.0793	5.8642	1.7909	1.7724

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.679	C1	C2	C4	110.335
C1	C2	C5	110.336	C2	C1	H9	111.143
C2	C1	H10	111.143	C2	C1	H11	109.808
C2	C3	O6	111.645	C2	C3	O7	125.731
C2	C4	H12	111.312	C2	C4	H13	111.203
C2	C4	H14	109.665	C2	C5	H15	111.313
C2	C5	H16	111.203	C2	C5	H17	109.665
C3	C2	C4	108.869	C3	C2	C5	108.880
C3	O6	C8	115.037	C4	C2	C5	109.704
O6	C3	O7	122.624	O6	C8	H18	105.855
O6	C8	H19	110.723	O6	C8	H20	110.721
H9	C1	H10	107.521	H9	C1	H11	108.569
H10	C1	H11	108.567	H12	C4	H13	108.338
H12	C4	H14	108.398	H13	C4	H14	107.815
H15	C5	H16	108.337	H15	C5	H17	108.399
H16	C5	H17	107.815	H18	C8	H19	110.487
H18	C8	H20	110.481	H19	C8	H20	108.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.130
3	C	0.671
4	C	-0.375
5	C	-0.375
6	O	-0.480
7	O	-0.494
8	C	-0.155
9	H	0.142
10	H	0.142
11	H	0.121
12	H	0.148
13	H	0.137
14	H	0.133
15	H	0.148
16	H	0.137
17	H	0.133
18	H	0.145
19	H	0.154
20	H	0.154

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

	x	y	z	Total
	-0.150	-1.745	0.000	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.926	1.744	0.001
y	1.744	-54.128	0.000
z	0.001	0.000	-48.165

Traceless
	x	y	z
x	8.221	1.744	0.001
y	1.744	-8.583	0.000
z	0.001	0.000	0.362

Polar
3z²-r²	0.724
x²-y²	11.203
xy	1.744
xz	0.001
yz	0.000

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

	x	y	z
x	11.454	0.154	-0.000
y	0.154	10.064	0.000
z	-0.000	0.000	8.983

<r²> (average value of r²) Å²

<r²>	295.037
(<r²>)^1/2	17.177

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: mPW1PW91/6-31G**

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 C6H12O2 (Methyl pivalate)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)