CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-384.108119
Energy at 298.15K	-384.122128
HF Energy	-384.108119
Nuclear repulsion energy	414.225467

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2986	24.80
2	A	3268	2969	28.97
3	A	3249	2952	54.49
4	A	3246	2949	34.74
5	A	3242	2946	1.14
6	A	3232	2936	63.53
7	A	3218	2923	26.55
8	A	3215	2921	11.83
9	A	3197	2905	46.16
10	A	3173	2883	29.76
11	A	3163	2873	10.35
12	A	3161	2871	42.71
13	A	1957	1778	322.02
14	A	1643	1492	31.61
15	A	1625	1476	14.39
16	A	1622	1474	1.45
17	A	1620	1472	6.43
18	A	1612	1465	7.33
19	A	1610	1463	8.13
20	A	1609	1462	0.07
21	A	1606	1459	0.14
22	A	1598	1452	0.08
23	A	1560	1417	10.44
24	A	1532	1392	3.55
25	A	1524	1385	3.76
26	A	1448	1316	187.28
27	A	1362	1238	1.79
28	A	1342	1220	164.41
29	A	1341	1218	1.19
30	A	1306	1187	211.02
31	A	1290	1172	3.10
32	A	1155	1049	16.52
33	A	1143	1038	0.38
34	A	1101	1000	11.18
35	A	1049	953	0.00
36	A	1018	925	1.85
37	A	1014	921	1.67
38	A	950	863	11.50
39	A	864	785	9.91
40	A	857	778	2.08
41	A	631	573	5.65
42	A	532	484	3.28
43	A	406	369	1.36
44	A	392	356	12.74
45	A	365	331	0.21
46	A	343	311	6.53
47	A	313	285	2.34
48	A	279	253	0.01
49	A	277	252	2.33
50	A	218	198	0.70
51	A	214	194	2.54
52	A	175	159	0.01
53	A	129	117	2.34
54	A	39	35	1.36

Unscaled Zero Point Vibrational Energy (zpe) 40660.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 36940.1 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/aug-cc-pVQZ

A	B	C
0.10684	0.05051	0.04466

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	1.114	-0.004
C2	-0.965	-0.092	-0.000
C3	0.479	0.400	-0.001
C4	-1.202	-0.946	-1.255
C5	-1.202	-0.938	1.261
O6	1.351	-0.593	-0.001
O7	0.809	1.536	-0.001
C8	2.723	-0.258	0.000
H9	-1.749	1.730	-0.879
H10	-1.750	1.736	0.866
H11	-2.933	0.773	-0.004
H12	-0.570	-1.822	-1.264
H13	-1.009	-0.377	-2.157
H14	-2.235	-1.271	-1.283
H15	-0.570	-1.814	1.276
H16	-1.010	-0.362	2.159
H17	-2.235	-1.263	1.290
H18	3.258	-1.192	0.002
H19	2.974	0.318	0.878
H20	2.975	0.315	-0.880

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		1.5290	2.4880	2.5106	2.5106	3.6762	2.7460	4.8260	1.0811	1.0811	1.0833	3.4630	2.7681	2.7261	3.4630	2.7678	2.7265	5.6545	5.0209	5.0217
C2	1.5290		1.5255	1.5364	1.5365	2.3698	2.4079	3.6913	2.1701	2.1701	2.1495	2.1790	2.1764	2.1556	2.1790	2.1765	2.1557	4.3642	4.0562	4.0577
C3	2.4880	1.5255		2.4921	2.4914	1.3221	1.1830	2.3381	2.7398	2.7394	3.4319	2.7634	2.7329	3.4349	2.7623	2.7319	3.4344	3.2033	2.6463	2.6480
C4	2.5106	1.5364	2.4921		2.5158	2.8662	3.4320	4.1773	2.7577	3.4635	2.7419	1.0805	1.0838	1.0830	2.7493	3.4689	2.7650	4.6403	4.8562	4.3793
C5	2.5106	1.5365	2.4914	2.5158		2.8687	3.4286	4.1781	3.4635	2.7575	2.7422	2.7491	3.4690	2.7652	1.0805	1.0838	1.0830	4.6417	4.3773	4.8581
O6	3.6762	2.3698	1.3221	2.8662	2.8687		2.1974	1.4119	3.9730	3.9743	4.4965	2.6071	3.2041	3.8678	2.6095	3.2084	3.8696	1.9989	2.0579	2.0579
O7	2.7460	2.4079	1.1830	3.4320	3.4286	2.1974		2.6228	2.7119	2.7093	3.8186	3.8442	3.4084	4.3343	3.8408	3.4027	4.3317	3.6666	2.6349	2.6378
C8	4.8260	3.6913	2.3381	4.1773	4.1781	1.4119	2.6228		4.9722	4.9728	5.7484	3.8584	4.3117	5.2197	3.8587	4.3135	5.2203	1.0775	1.0794	1.0794
H9	1.0811	2.1701	2.7398	2.7577	3.4635	3.9730	2.7119	4.9722		1.7455	1.7558	3.7633	2.5740	3.0668	4.3123	3.7626	3.7281	5.8647	5.2336	4.9322
H10	1.0811	2.1701	2.7394	3.4635	2.7575	3.9743	2.7093	4.9728	1.7455		1.7558	4.3122	3.7629	3.7276	3.7630	2.5734	3.0670	5.8656	4.9321	5.2343
H11	1.0833	2.1495	3.4319	2.7419	2.7422	4.4965	3.8186	5.7484	1.7558	1.7558		3.7295	3.1086	2.5102	3.7299	3.1086	2.5109	6.4954	5.9892	5.9901
H12	3.4630	2.1790	2.7634	1.0805	2.7491	2.6071	3.8442	3.8584	3.7633	4.3122	3.7295		1.7546	1.7539	2.5402	3.7474	3.0999	4.0809	4.6611	4.1572
H13	2.7681	2.1764	2.7329	1.0838	3.4690	3.2041	3.4084	4.3117	2.5740	3.7629	3.1086	1.7546		1.7508	3.7474	4.3164	3.7644	4.8512	5.0554	4.2407
H14	2.7261	2.1556	3.4349	1.0830	2.7652	3.8678	4.3343	5.2197	3.0668	3.7276	2.5102	1.7539	1.7508		3.1007	3.7644	2.5728	5.6416	5.8582	5.4606
H15	3.4630	2.1790	2.7623	2.7493	1.0805	2.6095	3.8408	3.8587	4.3123	3.7630	3.7299	2.5402	3.7474	3.1007		1.7547	1.7539	4.0820	4.1542	4.6631
H16	2.7678	2.1765	2.7319	3.4689	1.0838	3.2084	3.4027	4.3135	3.7626	2.5734	3.1086	3.7474	4.3164	3.7644	1.7547		1.7508	4.8539	4.2397	5.0573
H17	2.7265	2.1557	3.4344	2.7650	1.0830	3.8696	4.3317	5.2203	3.7281	3.0670	2.5109	3.0999	3.7644	2.5728	1.7539	1.7508		5.6425	5.4586	5.8601
H18	5.6545	4.3642	3.2033	4.6403	4.6417	1.9989	3.6666	1.0775	5.8647	5.8656	6.4954	4.0809	4.8512	5.6416	4.0820	4.8539	5.6425		1.7688	1.7688
H19	5.0209	4.0562	2.6463	4.8562	4.3773	2.0579	2.6349	1.0794	5.2336	4.9321	5.9892	4.6611	5.0554	5.8582	4.1542	4.2397	5.4586	1.7688		1.7579
H20	5.0217	4.0577	2.6480	4.3793	4.8581	2.0579	2.6378	1.0794	4.9322	5.2343	5.9901	4.1572	4.2407	5.4606	4.6631	5.0573	5.8601	1.7688	1.7579

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	109.085	C1	C2	C4	109.975
C1	C2	C5	109.972	C2	C1	H9	111.333
C2	C1	H10	111.336	C2	C1	H11	109.561
C2	C3	O6	112.457	C2	C3	O7	125.027
C2	C4	H12	111.564	C2	C4	H13	111.155
C2	C4	H14	109.543	C2	C5	H15	111.557
C2	C5	H16	111.152	C2	C5	H17	109.547
C3	C2	C4	108.962	C3	C2	C5	108.906
C3	O6	C8	117.520	C4	C2	C5	109.915
O6	C3	O7	122.516	O6	C8	H18	106.048
O6	C8	H19	110.680	O6	C8	H20	110.675
H9	C1	H10	107.660	H9	C1	H11	108.424
H10	C1	H11	108.430	H12	C4	H13	108.329
H12	C4	H14	108.328	H13	C4	H14	107.806
H15	C5	H16	108.335	H15	C5	H17	108.325
H16	C5	H17	107.809	H18	C8	H19	110.190
H18	C8	H20	110.185	H19	C8	H20	109.038

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.066
2	C	0.912
3	C	1.435
4	C	-1.066
5	C	-1.066
6	O	-0.792
7	O	-0.946
8	C	-0.880
9	H	0.239
10	H	0.239
11	H	0.288
12	H	0.263
13	H	0.256
14	H	0.281
15	H	0.263
16	H	0.256
17	H	0.281
18	H	0.410
19	H	0.346
20	H	0.346

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

	x	y	z	Total
	-0.001	-2.038	0.002	2.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.134	-1.989	0.000
y	-1.989	-55.898	0.001
z	0.000	0.001	-49.157

Traceless
	x	y	z
x	8.393	-1.989	0.000
y	-1.989	-9.253	0.001
z	0.000	0.001	0.859

Polar
3z²-r²	1.719
x²-y²	11.764
xy	-1.989
xz	0.000
yz	0.001

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

	x	y	z
x	12.118	-0.118	0.000
y	-0.118	10.989	-0.000
z	0.000	-0.000	10.086

<r²> (average value of r²) Å²

<r²>	294.574
(<r²>)^1/2	17.163

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

using model chemistry: HF/aug-cc-pVQZ

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: HF/aug-cc-pVQZ

States and conformations

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