CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-384.129486
Energy at 298.15K	-384.142966
HF Energy	-384.129486
Nuclear repulsion energy	410.222436

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3064	10.71
2	A	3178	3034	21.03
3	A	3175	3031	1.20
4	A	3166	3023	24.12
5	A	3165	3021	10.42
6	A	3161	3018	22.32
7	A	3145	3002	20.44
8	A	3143	3000	9.19
9	A	3092	2952	21.23
10	A	3083	2943	16.88
11	A	3074	2934	9.32
12	A	3072	2932	24.21
13	A	1789	1708	133.99
14	A	1588	1516	32.03
15	A	1569	1497	20.91
16	A	1564	1493	4.52
17	A	1564	1493	11.50
18	A	1558	1487	0.15
19	A	1549	1478	10.72
20	A	1548	1478	0.13
21	A	1540	1470	0.02
22	A	1500	1432	14.73
23	A	1475	1408	12.98
24	A	1451	1385	16.25
25	A	1440	1375	16.57
26	A	1335	1275	21.42
27	A	1294	1235	9.63
28	A	1266	1209	4.23
29	A	1201	1146	338.95
30	A	1190	1136	14.66
31	A	1173	1120	0.04
32	A	1091	1041	14.00
33	A	1088	1038	0.71
34	A	1013	967	0.27
35	A	1010	964	3.85
36	A	983	938	5.20
37	A	976	931	3.05
38	A	874	834	12.37
39	A	790	754	3.47
40	A	780	744	5.18
41	A	593	566	1.83
42	A	505	482	2.96
43	A	379	362	0.71
44	A	359	343	7.35
45	A	345	330	2.19
46	A	323	308	14.90
47	A	300	287	3.64
48	A	291	278	0.05
49	A	261	249	2.74
50	A	232	221	0.00
51	A	198	189	2.04
52	A	131	125	3.86
53	A	69	66	0.25
54	A	50	47	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38949.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 37180.8 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 mPW1PW91/3-21G

A	B	C
0.10420	0.05036	0.04409

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.926	1.112	-0.000
C2	-0.982	-0.090	-0.000
C3	0.445	0.418	-0.000
C4	-1.185	-0.954	-1.259
C5	-1.185	-0.953	1.259
O6	1.329	-0.637	-0.000
O7	0.821	1.582	-0.000
C8	2.744	-0.251	0.000
H9	-1.755	1.732	-0.885
H10	-1.755	1.732	0.884
H11	-2.965	0.767	-0.000
H12	-0.463	-1.773	-1.268
H13	-1.053	-0.352	-2.164
H14	-2.200	-1.365	-1.259
H15	-0.463	-1.772	1.269
H16	-1.053	-0.351	2.164
H17	-2.200	-1.365	1.260
H18	3.291	-1.191	0.006
H19	2.978	0.347	0.884
H20	2.981	0.336	-0.890

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		1.5285	2.4705	2.5301	2.5301	3.6952	2.7870	4.8643	1.0936	1.0936	1.0944	3.4746	2.7549	2.7923	3.4746	2.7548	2.7923	5.7027	5.0414	5.0469
C2	1.5285		1.5146	1.5401	1.5401	2.3748	2.4592	3.7290	2.1682	2.1682	2.1601	2.1703	2.1813	2.1670	2.1704	2.1813	2.1670	4.4125	4.0807	4.0838
C3	2.4705	1.5146		2.4746	2.4746	1.3765	1.2236	2.3939	2.7113	2.7112	3.4275	2.6893	2.7426	3.4296	2.6893	2.7426	3.4296	3.2693	2.6837	2.6887
C4	2.5301	1.5401	2.4746		2.5175	2.8293	3.4702	4.1850	2.7712	3.4833	2.7773	1.0922	1.0955	1.0951	2.7532	3.4782	2.7461	4.6575	4.8592	4.3768
C5	2.5301	1.5401	2.4746	2.5175		2.8295	3.4700	4.1849	3.4833	2.7712	2.7773	2.7531	3.4782	2.7462	1.0922	1.0955	1.0951	4.6543	4.3775	4.8617
O6	3.6952	2.3748	1.3765	2.8293	2.8295		2.2769	1.4665	3.9886	3.9886	4.5175	2.4714	3.2310	3.8172	2.4716	3.2314	3.8173	2.0388	2.1137	2.1137
O7	2.7870	2.4592	1.2236	3.4702	3.4700	2.2769		2.6563	2.7283	2.7280	3.8725	3.8099	3.4554	4.4047	3.8095	3.4550	4.4045	3.7137	2.6382	2.6476
C8	4.8643	3.7290	2.3939	4.1850	4.1849	1.4665	2.6563		4.9955	4.9954	5.7983	3.7691	4.3715	5.2220	3.7690	4.3716	5.2220	1.0880	1.0919	1.0919
H9	1.0936	2.1682	2.7113	2.7712	3.4833	3.9886	2.7283	4.9955		1.7692	1.7821	3.7554	2.5444	3.1511	4.3118	3.7592	3.7930	5.8995	5.2394	4.9377
H10	1.0936	2.1682	2.7112	3.4833	2.7712	3.9886	2.7280	4.9954	1.7692		1.7821	4.3118	3.7593	3.7929	3.7553	2.5443	3.1512	5.8976	4.9319	5.2467
H11	1.0944	2.1601	3.4275	2.7773	2.7773	4.5175	3.8725	5.7983	1.7821	1.7821		3.7843	3.0969	2.5917	3.7843	3.0968	2.5917	6.5550	6.0227	6.0272
H12	3.4746	2.1703	2.6893	1.0922	2.7531	2.4714	3.8099	3.7691	3.7554	4.3118	3.7843		1.7806	1.7849	2.5370	3.7620	3.0946	4.0067	4.5783	4.0559
H13	2.7549	2.1813	2.7426	1.0955	3.4782	3.2310	3.4554	4.3715	2.5444	3.7593	3.0969	1.7806		1.7778	3.7620	4.3288	3.7504	4.9282	5.1018	4.2863
H14	2.7923	2.1670	3.4296	1.0951	2.7462	3.8172	4.4047	5.2220	3.1511	3.7929	2.5917	1.7849	1.7778		3.0947	3.7504	2.5191	5.6380	5.8597	5.4658
H15	3.4746	2.1704	2.6893	2.7532	1.0922	2.4716	3.8095	3.7690	4.3118	3.7553	3.7843	2.5370	3.7620	3.0947		1.7806	1.7849	4.0028	4.0590	4.5786
H16	2.7548	2.1813	2.7426	3.4782	1.0955	3.2314	3.4550	4.3716	3.7592	2.5443	3.0968	3.7620	4.3288	3.7504	1.7806		1.7778	4.9230	4.2869	5.1064
H17	2.7923	2.1670	3.4296	2.7461	1.0951	3.8173	4.4045	5.2220	3.7930	3.1512	2.5917	3.0946	3.7504	2.5191	1.7849	1.7778		5.6352	5.4665	5.8615
H18	5.7027	4.4125	3.2693	4.6575	4.6543	2.0388	3.7137	1.0880	5.8995	5.8976	6.5550	4.0067	4.9282	5.6380	4.0028	4.9230	5.6352		1.7976	1.7974
H19	5.0414	4.0807	2.6837	4.8592	4.3775	2.1137	2.6382	1.0919	5.2394	4.9319	6.0227	4.5783	5.1018	5.8597	4.0590	4.2869	5.4665	1.7976		1.7734
H20	5.0469	4.0838	2.6887	4.3768	4.8617	2.1137	2.6476	1.0919	4.9377	5.2467	6.0272	4.0559	4.2863	5.4658	4.5786	5.1064	5.8615	1.7974	1.7734

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	108.545	C1	C2	C4	111.079
C1	C2	C5	111.076	C2	C1	H9	110.459
C2	C1	H10	110.458	C2	C1	H11	109.777
C2	C3	O6	110.357	C2	C3	O7	127.498
C2	C4	H12	109.912	C2	C4	H13	110.583
C2	C4	H14	109.476	C2	C5	H15	109.912
C2	C5	H16	110.582	C2	C5	H17	109.476
C3	C2	C4	108.207	C3	C2	C5	108.204
C3	O6	C8	114.670	C4	C2	C5	109.634
O6	C3	O7	122.145	O6	C8	H18	104.931
O6	C8	H19	110.566	O6	C8	H20	110.561
H9	C1	H10	107.968	H9	C1	H11	109.067
H10	C1	H11	109.068	H12	C4	H13	108.967
H12	C4	H14	109.377	H13	C4	H14	108.497
H15	C5	H16	108.968	H15	C5	H17	109.377
H16	C5	H17	108.498	H18	C8	H19	111.098
H18	C8	H20	111.077	H19	C8	H20	108.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.557
2	C	-0.346
3	C	0.785
4	C	-0.565
5	C	-0.565
6	O	-0.530
7	O	-0.509
8	C	-0.402
9	H	0.224
10	H	0.224
11	H	0.207
12	H	0.234
13	H	0.216
14	H	0.214
15	H	0.234
16	H	0.216
17	H	0.214
18	H	0.233
19	H	0.237
20	H	0.237

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

	x	y	z	Total
	0.311	-1.524	0.001	1.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.330	-1.542	0.002
y	-1.542	-54.688	-0.001
z	0.002	-0.001	-48.468

Traceless
	x	y	z
x	9.248	-1.542	0.002
y	-1.542	-9.289	-0.001
z	0.002	-0.001	0.041

Polar
3z²-r²	0.081
x²-y²	12.358
xy	-1.542
xz	0.002
yz	-0.001

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

	x	y	z
x	10.701	-0.140	-0.001
y	-0.140	9.286	-0.000
z	-0.001	-0.000	8.170

<r²> (average value of r²) Å²

<r²>	296.425
(<r²>)^1/2	17.217

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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