CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-386.482535
Energy at 298.15K	-386.495905
HF Energy	-386.482535
Nuclear repulsion energy	410.776603

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3046	13.77
2	A	3117	3016	19.35
3	A	3113	3011	35.73
4	A	3112	3011	23.37
5	A	3109	3008	0.00
6	A	3102	3001	34.26
7	A	3087	2986	24.17
8	A	3085	2985	10.76
9	A	3049	2950	33.83
10	A	3039	2940	26.54
11	A	3029	2931	12.06
12	A	3027	2929	30.88
13	A	1775	1718	238.37
14	A	1523	1473	25.82
15	A	1505	1456	10.84
16	A	1501	1452	7.23
17	A	1498	1450	7.09
18	A	1492	1443	0.06
19	A	1488	1440	0.10
20	A	1484	1436	8.59
21	A	1480	1431	0.13
22	A	1470	1422	7.45
23	A	1434	1387	8.80
24	A	1405	1359	4.91
25	A	1400	1355	5.53
26	A	1299	1257	56.02
27	A	1249	1208	2.93
28	A	1227	1188	2.43
29	A	1210	1171	81.65
30	A	1176	1137	280.52
31	A	1173	1135	1.13
32	A	1058	1023	16.47
33	A	1052	1018	0.08
34	A	999	966	8.00
35	A	973	942	0.00
36	A	947	916	1.93
37	A	940	909	1.13
38	A	867	839	13.02
39	A	793	768	2.00
40	A	780	755	4.73
41	A	586	567	2.01
42	A	494	478	2.52
43	A	381	368	0.96
44	A	363	351	9.71
45	A	341	330	0.22
46	A	319	309	6.69
47	A	288	279	2.47
48	A	253	244	1.34
49	A	250	242	0.06
50	A	202	196	0.34
51	A	199	193	2.28
52	A	133	129	0.78
53	A	118	114	1.45
54	A	29	28	0.93

Unscaled Zero Point Vibrational Energy (zpe) 38084.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 36847.0 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/aug-cc-pVTZ

A	B	C
0.10523	0.04986	0.04395

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.911	1.121	-0.002
C2	0.974	-0.090	-0.000
C3	-0.476	0.403	-0.000
C4	1.214	-0.942	1.262
C5	1.214	-0.945	-1.260
O6	-1.356	-0.622	-0.000
O7	-0.824	1.558	-0.000
C8	-2.745	-0.259	0.000
H9	1.752	1.745	0.877
H10	1.752	1.743	-0.881
H11	2.948	0.781	-0.001
H12	0.569	-1.818	1.281
H13	1.034	-0.362	2.168
H14	2.252	-1.279	1.281
H15	0.569	-1.821	-1.277
H16	1.033	-0.368	-2.168
H17	2.252	-1.281	-1.279
H18	-3.293	-1.197	-0.000
H19	-2.987	0.325	-0.886
H20	-2.987	0.325	0.886

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		1.5319	2.4927	2.5173	2.5173	3.7030	2.7701	4.8567	1.0890	1.0891	1.0908	3.4765	2.7710	2.7426	3.4765	2.7712	2.7423	5.6967	5.0410	5.0414
C2	1.5319		1.5311	1.5410	1.5410	2.3893	2.4390	3.7228	2.1781	2.1781	2.1580	2.1886	2.1863	2.1653	2.1886	2.1862	2.1653	4.4074	4.0801	4.0800
C3	2.4927	1.5311		2.5015	2.5017	1.3511	1.2061	2.3641	2.7448	2.7450	3.4444	2.7689	2.7511	3.4513	2.7694	2.7512	3.4515	3.2394	2.6643	2.6644
C4	2.5173	1.5410	2.5015		2.5213	2.8809	3.4635	4.2116	2.7673	3.4770	2.7512	1.0885	1.0911	1.0911	2.7629	3.4819	2.7654	4.6873	4.8859	4.4045
C5	2.5173	1.5410	2.5017	2.5213		2.8800	3.4646	4.2112	3.4770	2.7673	2.7512	2.7631	3.4819	2.7652	1.0885	1.0911	1.0911	4.6863	4.4051	4.8855
O6	3.7030	2.3893	1.3511	2.8809	2.8800		2.2438	1.4363	4.0041	4.0037	4.5266	2.6032	3.2376	3.8845	2.6024	3.2359	3.8839	2.0203	2.0844	2.0844
O7	2.7701	2.4390	1.2061	3.4635	3.4646	2.2438		2.6440	2.7280	2.7290	3.8511	3.8703	3.4414	4.3763	3.8716	3.4431	4.3770	3.6985	2.6424	2.6425
C8	4.8567	3.7228	2.3641	4.2116	4.2112	1.4363	2.6440		5.0013	5.0011	5.7873	3.8804	4.3586	5.2588	3.8803	4.3576	5.2586	1.0857	1.0885	1.0885
H9	1.0890	2.1781	2.7448	2.7673	3.4770	4.0041	2.7280	5.0013		1.7576	1.7689	3.7765	2.5742	3.0918	4.3311	3.7748	3.7494	5.9054	5.2522	4.9476
H10	1.0891	2.1781	2.7450	3.4770	2.7673	4.0037	2.7290	5.0011	1.7576		1.7689	4.3311	3.7746	3.7496	3.7766	2.5745	3.0915	5.9049	4.9469	5.2530
H11	1.0908	2.1580	3.4444	2.7512	2.7512	4.5266	3.8511	5.7873	1.7689	1.7689		3.7497	3.1108	2.5247	3.7497	3.1112	2.5245	6.5465	6.0180	6.0182
H12	3.4765	2.1886	2.7689	1.0885	2.7631	2.6032	3.8703	3.8804	3.7765	4.3311	3.7497		1.7673	1.7672	2.5578	3.7702	3.1105	4.1159	4.6838	4.1710
H13	2.7710	2.1863	2.7511	1.0911	3.4819	3.2376	3.4414	4.3586	2.5742	3.7746	3.1108	1.7673		1.7634	3.7702	4.3362	3.7701	4.9113	5.0966	4.2765
H14	2.7426	2.1653	3.4513	1.0911	2.7652	3.8845	4.3763	5.2588	3.0918	3.7496	2.5247	1.7672	1.7634		3.1098	3.7701	2.5607	5.6914	5.8925	5.4934
H15	3.4765	2.1886	2.7694	2.7629	1.0885	2.6024	3.8716	3.8803	4.3311	3.7766	3.7497	2.5578	3.7702	3.1098		1.7673	1.7672	4.1151	4.1724	4.6833
H16	2.7712	2.1862	2.7512	3.4819	1.0911	3.2359	3.4431	4.3576	3.7748	2.5745	3.1112	3.7702	4.3362	3.7701	1.7673		1.7634	4.9092	4.2764	5.0961
H17	2.7423	2.1653	3.4515	2.7654	1.0911	3.8839	4.3770	5.2586	3.7494	3.0915	2.5245	3.1105	3.7701	2.5607	1.7672	1.7634		5.6908	5.4940	5.8921
H18	5.6967	4.4074	3.2394	4.6873	4.6863	2.0203	3.6985	1.0857	5.9054	5.9049	6.5465	4.1159	4.9113	5.6914	4.1151	4.9092	5.6908		1.7872	1.7872
H19	5.0410	4.0801	2.6643	4.8859	4.4051	2.0844	2.6424	1.0885	5.2522	4.9469	6.0180	4.6838	5.0966	5.8925	4.1724	4.2764	5.4940	1.7872		1.7721
H20	5.0414	4.0800	2.6644	4.4045	4.8855	2.0844	2.6425	1.0885	4.9476	5.2530	6.0182	4.1710	4.2765	5.4934	4.6833	5.0961	5.8921	1.7872	1.7721

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	108.938	C1	C2	C4	110.006
C1	C2	C5	110.008	C2	C1	H9	111.292
C2	C1	H10	111.292	C2	C1	H11	109.595
C2	C3	O6	111.840	C2	C3	O7	125.594
C2	C4	H12	111.520	C2	C4	H13	111.172
C2	C4	H14	109.518	C2	C5	H15	111.522
C2	C5	H16	111.173	C2	C5	H17	109.518
C3	C2	C4	109.028	C3	C2	C5	109.043
C3	O6	C8	115.987	C4	C2	C5	109.791
O6	C3	O7	122.566	O6	C8	H18	105.627
O6	C8	H19	110.537	O6	C8	H20	110.537
H9	C1	H10	107.594	H9	C1	H11	108.487
H10	C1	H11	108.486	H12	C4	H13	108.352
H12	C4	H14	108.346	H13	C4	H14	107.818
H15	C5	H16	108.349	H15	C5	H17	108.346
H16	C5	H17	107.817	H18	C8	H19	110.572
H18	C8	H20	110.572	H19	C8	H20	108.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.089
2	C	2.163
3	C	0.631
4	C	-1.077
5	C	-1.076
6	O	-0.349
7	O	-0.931
8	C	-0.624
9	H	0.155
10	H	0.155
11	H	0.163
12	H	0.187
13	H	0.186
14	H	0.151
15	H	0.186
16	H	0.186
17	H	0.151
18	H	0.245
19	H	0.294
20	H	0.294

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

	x	y	z	Total
	-0.067	-1.863	0.001	1.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.645	1.925	0.000
y	1.925	-56.001	0.000
z	0.000	0.000	-49.660

Traceless
	x	y	z
x	8.186	1.925	0.000
y	1.925	-8.848	0.000
z	0.000	0.000	0.662

Polar
3z²-r²	1.325
x²-y²	11.356
xy	1.925
xz	0.000
yz	0.000

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

	x	y	z
x	13.742	0.152	0.000
y	0.152	12.088	-0.000
z	0.000	-0.000	10.966

<r²> (average value of r²) Å²

<r²>	298.549
(<r²>)^1/2	17.279

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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