CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-385.659590
Energy at 298.15K	-385.648695
HF Energy	-383.937417
Nuclear repulsion energy	413.298324

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3334	3334	26.75
2	A	3315	3315	30.80
3	A	3290	3290	52.78
4	A	3286	3286	32.45
5	A	3283	3283	1.78
6	A	3271	3271	61.05
7	A	3256	3256	27.19
8	A	3254	3254	14.16
9	A	3230	3230	39.64
10	A	3203	3203	27.81
11	A	3192	3192	10.94
12	A	3190	3190	41.89
13	A	1998	1998	307.34
14	A	1661	1661	27.60
15	A	1643	1643	8.88
16	A	1640	1640	4.94
17	A	1639	1639	4.07
18	A	1631	1631	4.61
19	A	1628	1628	0.00
20	A	1624	1624	0.88
21	A	1620	1620	4.92
22	A	1618	1618	0.01
23	A	1574	1574	10.56
24	A	1547	1547	4.23
25	A	1539	1539	3.02
26	A	1462	1462	200.75
27	A	1371	1371	1.54
28	A	1349	1349	1.08
29	A	1349	1349	163.93
30	A	1313	1313	216.28
31	A	1295	1295	3.39
32	A	1160	1160	16.47
33	A	1147	1147	0.80
34	A	1108	1108	11.20
35	A	1052	1052	0.01
36	A	1024	1024	2.06
37	A	1019	1019	1.84
38	A	957	957	11.05
39	A	862	862	12.48
40	A	861	861	2.18
41	A	634	634	6.39
42	A	533	533	3.71
43	A	406	406	1.71
44	A	393	393	14.15
45	A	365	365	0.30
46	A	344	344	6.83
47	A	315	315	2.75
48	A	287	287	0.01
49	A	280	280	2.84
50	A	230	230	1.00
51	A	214	214	2.15
52	A	181	181	0.08
53	A	132	132	2.62
54	A	45	45	1.05

Unscaled Zero Point Vibrational Energy (zpe) 41073.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41073.3 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 CBS-Q

A	B	C
0.10498	0.05039	0.04428

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.907	1.119	-0.004
C2	-0.966	-0.092	-0.000
C3	0.478	0.402	-0.001
C4	-1.202	-0.949	-1.258
C5	-1.202	-0.941	1.263
O6	1.350	-0.598	-0.001
O7	0.813	1.540	-0.001
C8	2.723	-0.256	0.000
H9	-1.750	1.739	-0.882
H10	-1.750	1.744	0.871
H11	-2.941	0.782	-0.003
H12	-0.557	-1.823	-1.271
H13	-1.018	-0.376	-2.166
H14	-2.235	-1.287	-1.284
H15	-0.557	-1.815	1.282
H16	-1.019	-0.363	2.167
H17	-2.235	-1.280	1.290
H18	3.262	-1.195	0.003
H19	2.972	0.322	0.882
H20	2.974	0.318	-0.884

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		1.5335	2.4901	2.5199	2.5199	3.6820	2.7517	4.8302	1.0861	1.0860	1.0882	3.4760	2.7748	2.7453	3.4761	2.7746	2.7457	5.6628	5.0223	5.0237
C2	1.5335		1.5264	1.5405	1.5406	2.3711	2.4138	3.6933	2.1779	2.1779	2.1598	2.1860	2.1846	2.1648	2.1860	2.1847	2.1650	4.3694	4.0572	4.0590
C3	2.4901	1.5264		2.4958	2.4950	1.3273	1.1854	2.3401	2.7433	2.7428	3.4403	2.7636	2.7442	3.4442	2.7625	2.7430	3.4437	3.2094	2.6470	2.6491
C4	2.5199	1.5405	2.4958		2.5216	2.8663	3.4399	4.1795	2.7690	3.4766	2.7568	1.0854	1.0887	1.0880	2.7597	3.4800	2.7702	4.6443	4.8597	4.3797
C5	2.5199	1.5406	2.4950	2.5216		2.8684	3.4367	4.1799	3.4767	2.7689	2.7570	2.7596	3.4800	2.7704	1.0854	1.0887	1.0880	4.6448	4.3776	4.8615
O6	3.6820	2.3711	1.3273	2.8663	2.8684		2.2041	1.4151	3.9809	3.9820	4.5080	2.5986	3.2161	3.8701	2.6005	3.2196	3.8715	2.0024	2.0632	2.0631
O7	2.7517	2.4138	1.1854	3.4399	3.4367	2.2041		2.6222	2.7172	2.7147	3.8297	3.8466	3.4217	4.3505	3.8434	3.4163	4.3481	3.6707	2.6313	2.6349
C8	4.8302	3.6933	2.3401	4.1795	4.1799	1.4151	2.6222		4.9768	4.9771	5.7591	3.8513	4.3245	5.2250	3.8513	4.3255	5.2252	1.0819	1.0837	1.0837
H9	1.0861	2.1779	2.7433	2.7690	3.4767	3.9809	2.7172	4.9768		1.7528	1.7628	3.7759	2.5799	3.0907	4.3280	3.7747	3.7506	5.8739	5.2360	4.9328
H10	1.0860	2.1779	2.7428	3.4766	2.7689	3.9820	2.7147	4.9771	1.7528		1.7629	4.3280	3.7749	3.7501	3.7757	2.5795	3.0910	5.8743	4.9317	5.2373
H11	1.0882	2.1598	3.4403	2.7568	2.7570	4.5080	3.8297	5.7591	1.7628	1.7629		3.7518	3.1173	2.5336	3.7522	3.1172	2.5343	6.5103	5.9970	5.9985
H12	3.4760	2.1860	2.7636	1.0854	2.7596	2.5986	3.8466	3.8513	3.7759	4.3280	3.7518		1.7620	1.7616	2.5530	3.7638	3.1101	4.0745	4.6577	4.1478
H13	2.7748	2.1846	2.7442	1.0887	3.4800	3.2161	3.4217	4.3245	2.5799	3.7749	3.1173	1.7620		1.7578	3.7638	4.3327	3.7740	4.8668	5.0691	4.2497
H14	2.7453	2.1648	3.4442	1.0880	2.7704	3.8701	4.3505	5.2250	3.0907	3.7501	2.5336	1.7616	1.7578		3.1108	3.7739	2.5741	5.6463	5.8650	5.4658
H15	3.4761	2.1860	2.7625	2.7597	1.0854	2.6005	3.8434	3.8513	4.3280	3.7757	3.7522	2.5530	3.7638	3.1108		1.7621	1.7616	4.0747	4.1451	4.6592
H16	2.7746	2.1847	2.7430	3.4800	1.0887	3.2196	3.4163	4.3255	3.7747	2.5795	3.1172	3.7638	4.3327	3.7739	1.7621		1.7579	4.8680	4.2482	5.0709
H17	2.7457	2.1650	3.4437	2.7702	1.0880	3.8715	4.3481	5.2252	3.7506	3.0910	2.5343	3.1101	3.7740	2.5741	1.7616	1.7579		5.6465	5.4637	5.8668
H18	5.6628	4.3694	3.2094	4.6443	4.6448	2.0024	3.6707	1.0819	5.8739	5.8743	6.5103	4.0745	4.8668	5.6463	4.0747	4.8680	5.6465		1.7772	1.7772
H19	5.0223	4.0572	2.6470	4.8597	4.3776	2.0632	2.6313	1.0837	5.2360	4.9317	5.9970	4.6577	5.0691	5.8650	4.1451	4.2482	5.4637	1.7772		1.7659
H20	5.0237	4.0590	2.6491	4.3797	4.8615	2.0631	2.6349	1.0837	4.9328	5.2373	5.9985	4.1478	4.2497	5.4658	4.6592	5.0709	5.8668	1.7772	1.7659

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	108.930	C1	C2	C4	110.119
C1	C2	C5	110.115	C2	C1	H9	111.336
C2	C1	H10	111.339	C2	C1	H11	109.769
C2	C3	O6	112.189	C2	C3	O7	125.303
C2	C4	H12	111.529	C2	C4	H13	111.218
C2	C4	H14	109.691	C2	C5	H15	111.522
C2	C5	H16	111.214	C2	C5	H17	109.696
C3	C2	C4	108.930	C3	C2	C5	108.871
C3	O6	C8	117.113	C4	C2	C5	109.845
O6	C3	O7	122.507	O6	C8	H18	105.862
O6	C8	H19	110.615	O6	C8	H20	110.607
H9	C1	H10	107.600	H9	C1	H11	108.341
H10	C1	H11	108.348	H12	C4	H13	108.275
H12	C4	H14	108.291	H13	C4	H14	107.713
H15	C5	H16	108.281	H15	C5	H17	108.288
H16	C5	H17	107.716	H18	C8	H19	110.305
H18	C8	H20	110.298	H19	C8	H20	109.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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