CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-386.478090
Energy at 298.15K	-386.491469
HF Energy	-386.478091
Nuclear repulsion energy	410.882171

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3043	15.13
2	A	3117	3013	21.40
3	A	3114	3010	37.00
4	A	3113	3009	23.35
5	A	3110	3006	0.06
6	A	3103	3000	35.24
7	A	3088	2985	25.13
8	A	3087	2983	11.20
9	A	3049	2947	32.69
10	A	3040	2939	26.32
11	A	3031	2929	11.79
12	A	3029	2927	31.07
13	A	1785	1726	219.74
14	A	1524	1473	25.48
15	A	1506	1455	11.40
16	A	1502	1452	6.87
17	A	1500	1450	5.82
18	A	1493	1443	0.06
19	A	1489	1439	0.11
20	A	1484	1435	8.05
21	A	1481	1431	0.17
22	A	1472	1422	7.47
23	A	1435	1387	9.17
24	A	1407	1360	5.36
25	A	1401	1355	5.66
26	A	1301	1258	57.36
27	A	1250	1209	3.01
28	A	1228	1187	2.43
29	A	1211	1170	81.87
30	A	1178	1138	277.02
31	A	1175	1136	1.21
32	A	1058	1023	15.88
33	A	1052	1017	0.11
34	A	1001	968	7.81
35	A	973	941	0.00
36	A	947	916	1.95
37	A	940	909	1.19
38	A	868	839	12.98
39	A	794	768	1.87
40	A	780	754	4.68
41	A	586	567	1.93
42	A	495	478	2.55
43	A	381	368	0.95
44	A	363	351	10.31
45	A	341	330	0.25
46	A	319	309	6.68
47	A	288	279	2.45
48	A	253	244	1.14
49	A	252	244	0.26
50	A	205	198	0.27
51	A	200	193	1.90
52	A	133	128	1.03
53	A	117	113	1.12
54	A	30	29	0.81

Unscaled Zero Point Vibrational Energy (zpe) 38114.3 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 36841.2 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/cc-pVTZ

A	B	C
0.10520	0.04993	0.04400

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	1.122	-0.003
C2	-0.973	-0.091	-0.000
C3	0.476	0.403	-0.000
C4	-1.213	-0.947	-1.259
C5	-1.214	-0.940	1.263
O6	1.354	-0.624	-0.000
O7	0.824	1.557	-0.000
C8	2.743	-0.259	0.000
H9	-1.748	1.743	-0.883
H10	-1.748	1.747	0.874
H11	-2.947	0.785	-0.002
H12	-0.564	-1.820	-1.277
H13	-1.037	-0.369	-2.167
H14	-2.250	-1.288	-1.277
H15	-0.563	-1.813	1.285
H16	-1.038	-0.358	2.169
H17	-2.249	-1.283	1.282
H18	3.292	-1.195	0.003
H19	2.984	0.329	0.884
H20	2.986	0.324	-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		1.5319	2.4913	2.5181	2.5181	3.7015	2.7684	4.8530	1.0891	1.0891	1.0908	3.4768	2.7695	2.7474	3.4768	2.7691	2.7477	5.6948	5.0361	5.0379
C2	1.5319		1.5307	1.5410	1.5411	2.3880	2.4384	3.7200	2.1777	2.1777	2.1593	2.1882	2.1862	2.1664	2.1882	2.1862	2.1665	4.4065	4.0764	4.0782
C3	2.4913	1.5307		2.5014	2.5008	1.3513	1.2056	2.3617	2.7426	2.7421	3.4441	2.7658	2.7530	3.4519	2.7648	2.7523	3.4515	3.2385	2.6607	2.6630
C4	2.5181	1.5410	2.5014		2.5214	2.8777	3.4646	4.2083	2.7679	3.4773	2.7538	1.0886	1.0912	1.0912	2.7651	3.4820	2.7642	4.6857	4.8822	4.4029
C5	2.5181	1.5411	2.5008	2.5214		2.8793	3.4621	4.2086	3.4774	2.7679	2.7537	2.7648	3.4820	2.7645	1.0886	1.0912	1.0912	4.6857	4.4014	4.8840
O6	3.7015	2.3880	1.3513	2.8777	2.8793		2.2440	1.4356	4.0010	4.0017	4.5263	2.5960	3.2371	3.8805	2.5974	3.2401	3.8816	2.0205	2.0845	2.0845
O7	2.7684	2.4384	1.2056	3.4646	3.4621	2.2440		2.6412	2.7265	2.7241	3.8497	3.8676	3.4452	4.3788	3.8649	3.4410	4.3769	3.6965	2.6370	2.6411
C8	4.8530	3.7200	2.3617	4.2083	4.2086	1.4356	2.6412		4.9959	4.9959	5.7849	3.8731	4.3585	5.2549	3.8730	4.3595	5.2550	1.0859	1.0887	1.0887
H9	1.0891	2.1777	2.7426	2.7679	3.4774	4.0010	2.7265	4.9959		1.7571	1.7692	3.7752	2.5723	3.0977	4.3306	3.7728	3.7542	5.9016	5.2458	4.9421
H10	1.0891	2.1777	2.7421	3.4773	2.7679	4.0017	2.7241	4.9959	1.7571		1.7693	4.3305	3.7730	3.7539	3.7751	2.5719	3.0983	5.9014	4.9403	5.2475
H11	1.0908	2.1593	3.4441	2.7538	2.7537	4.5263	3.8497	5.7849	1.7692	1.7693		3.7538	3.1096	2.5319	3.7539	3.1090	2.5322	6.5462	6.0141	6.0160
H12	3.4768	2.1882	2.7658	1.0886	2.7648	2.5960	3.8676	3.8731	3.7752	4.3305	3.7538		1.7670	1.7675	2.5620	3.7725	3.1107	4.1107	4.6768	4.1651
H13	2.7695	2.1862	2.7530	1.0912	3.4820	3.2371	3.4452	4.3585	2.5723	3.7730	3.1096	1.7670		1.7634	3.7725	4.3362	3.7688	4.9128	5.0957	4.2780
H14	2.7474	2.1664	3.4519	1.0912	2.7645	3.8805	4.3788	5.2549	3.0977	3.7539	2.5319	1.7675	1.7634		3.1116	3.7688	2.5585	5.6885	5.8884	5.4918
H15	3.4768	2.1882	2.7648	2.7651	1.0886	2.5974	3.8649	3.8730	4.3306	3.7751	3.7539	2.5620	3.7725	3.1116		1.7671	1.7675	4.1103	4.1632	4.6779
H16	2.7691	2.1862	2.7523	3.4820	1.0912	3.2401	3.4410	4.3595	3.7728	2.5719	3.1090	3.7725	4.3362	3.7688	1.7671		1.7635	4.9134	4.2772	5.0979
H17	2.7477	2.1665	3.4515	2.7642	1.0912	3.8816	4.3769	5.2550	3.7542	3.0983	2.5322	3.1107	3.7688	2.5585	1.7675	1.7635		5.6883	5.4902	5.8900
H18	5.6948	4.4065	3.2385	4.6857	4.6857	2.0205	3.6965	1.0859	5.9016	5.9014	6.5462	4.1107	4.9128	5.6885	4.1103	4.9134	5.6883		1.7874	1.7873
H19	5.0361	4.0764	2.6607	4.8822	4.4014	2.0845	2.6370	1.0887	5.2458	4.9403	6.0141	4.6768	5.0957	5.8884	4.1632	4.2772	5.4902	1.7874		1.7712
H20	5.0379	4.0782	2.6630	4.4029	4.8840	2.0845	2.6411	1.0887	4.9421	5.2475	6.0160	4.1651	4.2780	5.4918	4.6779	5.0979	5.8900	1.7873	1.7712

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	108.869	C1	C2	C4	110.057
C1	C2	C5	110.052	C2	C1	H9	111.251
C2	C1	H10	111.251	C2	C1	H11	109.683
C2	C3	O6	111.761	C2	C3	O7	125.619
C2	C4	H12	111.482	C2	C4	H13	111.160
C2	C4	H14	109.596	C2	C5	H15	111.476
C2	C5	H16	111.155	C2	C5	H17	109.597
C3	C2	C4	109.044	C3	C2	C5	108.999
C3	O6	C8	115.833	C4	C2	C5	109.792
O6	C3	O7	122.620	O6	C8	H18	105.676
O6	C8	H19	110.586	O6	C8	H20	110.582
H9	C1	H10	107.548	H9	C1	H11	108.504
H10	C1	H11	108.510	H12	C4	H13	108.316
H12	C4	H14	108.365	H13	C4	H14	107.807
H15	C5	H16	108.324	H15	C5	H17	108.365
H16	C5	H17	107.810	H18	C8	H19	110.561
H18	C8	H20	110.551	H19	C8	H20	108.868

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	C	0.072
3	C	0.330
4	C	-0.299
5	C	-0.299
6	O	-0.256
7	O	-0.314
8	C	-0.110
9	H	0.099
10	H	0.099
11	H	0.087
12	H	0.103
13	H	0.097
14	H	0.091
15	H	0.103
16	H	0.097
17	H	0.091
18	H	0.106
19	H	0.096
20	H	0.096

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

	x	y	z	Total
	0.140	-1.791	0.002	1.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.398	-1.822	0.001
y	-1.822	-55.585	0.001
z	0.001	0.001	-49.507

Traceless
	x	y	z
x	8.148	-1.822	0.001
y	-1.822	-8.633	0.001
z	0.001	0.001	0.484

Polar
3z²-r²	0.969
x²-y²	11.187
xy	-1.822
xz	0.001
yz	0.001

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

	x	y	z
x	13.075	-0.172	-0.000
y	-0.172	11.413	-0.000
z	-0.000	-0.000	10.403

<r²> (average value of r²) Å²

<r²>	298.156
(<r²>)^1/2	17.267

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

using model chemistry: B3LYP/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/cc-pVTZ

States and conformations

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