CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-384.870065
Energy at 298.15K	-384.883973
HF Energy	-383.939800
Nuclear repulsion energy	413.769177

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3070	18.10
2	A	3302	3050	21.48
3	A	3283	3032	35.88
4	A	3281	3030	23.08
5	A	3278	3028	0.33
6	A	3267	3018	39.58
7	A	3253	3005	21.92
8	A	3252	3003	11.20
9	A	3215	2969	31.40
10	A	3191	2947	21.24
11	A	3182	2939	8.68
12	A	3180	2937	29.03
13	A	1948	1800	243.39
14	A	1630	1505	32.48
15	A	1612	1489	9.87
16	A	1608	1486	6.44
17	A	1607	1484	5.64
18	A	1598	1476	0.61
19	A	1598	1476	4.93
20	A	1593	1471	0.48
21	A	1587	1466	0.02
22	A	1583	1462	6.72
23	A	1543	1425	11.80
24	A	1517	1402	5.30
25	A	1509	1394	6.37
26	A	1442	1332	163.23
27	A	1357	1254	4.43
28	A	1335	1233	0.78
29	A	1319	1218	244.14
30	A	1284	1186	86.86
31	A	1259	1163	2.14
32	A	1139	1053	12.49
33	A	1125	1039	0.58
34	A	1095	1012	7.35
35	A	1033	954	0.01
36	A	1019	941	2.79
37	A	1014	937	1.69
38	A	944	872	11.63
39	A	850	785	2.60
40	A	835	771	9.08
41	A	627	579	4.99
42	A	528	487	3.24
43	A	402	372	1.36
44	A	387	357	13.33
45	A	363	335	0.49
46	A	342	315	7.17
47	A	312	288	2.54
48	A	286	264	0.00
49	A	275	254	2.66
50	A	229	212	1.01
51	A	213	197	2.09
52	A	174	160	0.09
53	A	130	120	2.63
54	A	40	37	0.83

Unscaled Zero Point Vibrational Energy (zpe) 40647.7 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 37546.3 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 CID/6-31G*

A	B	C
0.10651	0.05074	0.04471

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.896	1.118	-0.003
C2	-0.966	-0.090	-0.000
C3	0.472	0.396	-0.000
C4	-1.201	-0.942	-1.251
C5	-1.202	-0.935	1.256
O6	1.343	-0.619	-0.001
O7	0.820	1.544	-0.000
C8	2.717	-0.254	0.000
H9	-1.733	1.735	-0.882
H10	-1.734	1.740	0.872
H11	-2.931	0.783	-0.003
H12	-0.559	-1.816	-1.260
H13	-1.013	-0.368	-2.156
H14	-2.237	-1.274	-1.277
H15	-0.559	-1.810	1.270
H16	-1.014	-0.356	2.158
H17	-2.237	-1.268	1.283
H18	3.267	-1.185	0.002
H19	2.955	0.329	0.882
H20	2.957	0.326	-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		1.5243	2.4754	2.5062	2.5062	3.6747	2.7487	4.8124	1.0858	1.0857	1.0878	3.4606	2.7607	2.7314	3.4606	2.7605	2.7317	5.6529	4.9938	4.9948
C2	1.5243		1.5180	1.5316	1.5317	2.3685	2.4209	3.6868	2.1676	2.1676	2.1502	2.1757	2.1746	2.1557	2.1757	2.1746	2.1558	4.3721	4.0412	4.0426
C3	2.4754	1.5180		2.4807	2.4801	1.3370	1.2000	2.3371	2.7266	2.7263	3.4248	2.7468	2.7268	3.4287	2.7460	2.7259	3.4283	3.2110	2.6363	2.6379
C4	2.5062	1.5316	2.4807		2.5070	2.8533	3.4395	4.1705	2.7544	3.4614	2.7432	1.0852	1.0882	1.0878	2.7423	3.4640	2.7567	4.6469	4.8420	4.3627
C5	2.5062	1.5317	2.4801	2.5070		2.8553	3.4368	4.1711	3.4614	2.7543	2.7434	2.7422	3.4641	2.7569	1.0852	1.0882	1.0878	4.6477	4.3610	4.8436
O6	3.6747	2.3685	1.3370	2.8533	2.8553		2.2255	1.4220	3.9724	3.9735	4.4976	2.5766	3.2029	3.8563	2.5786	3.2062	3.8577	2.0057	2.0684	2.0683
O7	2.7487	2.4209	1.2000	3.4395	3.4368	2.2255		2.6141	2.7075	2.7053	3.8269	3.8450	3.4149	4.3493	3.8424	3.4104	4.3473	3.6661	2.6109	2.6136
C8	4.8124	3.6868	2.3371	4.1705	4.1711	1.4220	2.6141		4.9538	4.9542	5.7423	3.8425	4.3098	5.2165	3.8428	4.3110	5.2169	1.0819	1.0838	1.0838
H9	1.0858	2.1676	2.7266	2.7544	3.4614	3.9724	2.7075	4.9538		1.7531	1.7642	3.7600	2.5627	3.0771	4.3096	3.7589	3.7360	5.8577	5.2030	4.8972
H10	1.0857	2.1676	2.7263	3.4614	2.7543	3.9735	2.7053	4.9542	1.7531		1.7643	4.3096	3.7590	3.7356	3.7599	2.5623	3.0773	5.8582	4.8967	5.2039
H11	1.0878	2.1502	3.4248	2.7432	2.7434	4.4976	3.8269	5.7423	1.7642	1.7643		3.7369	3.1051	2.5177	3.7371	3.1050	2.5182	6.5027	5.9695	5.9706
H12	3.4606	2.1757	2.7468	1.0852	2.7422	2.5766	3.8450	3.8425	3.7600	4.3096	3.7369		1.7629	1.7630	2.5299	3.7446	3.0955	4.0778	4.6418	4.1347
H13	2.7607	2.1746	2.7268	1.0882	3.4641	3.2029	3.4149	4.3098	2.5627	3.7590	3.1051	1.7629		1.7589	3.7446	4.3141	3.7598	4.8621	5.0462	4.2259
H14	2.7314	2.1557	3.4287	1.0878	2.7569	3.8563	4.3493	5.2165	3.0771	3.7356	2.5177	1.7630	1.7589		3.0959	3.7597	2.5595	5.6507	5.8472	5.4487
H15	3.4606	2.1757	2.7460	2.7423	1.0852	2.5786	3.8424	3.8428	4.3096	3.7599	3.7371	2.5299	3.7446	3.0959		1.7629	1.7630	4.0785	4.1324	4.6434
H16	2.7605	2.1746	2.7259	3.4640	1.0882	3.2062	3.4104	4.3110	3.7589	2.5623	3.1050	3.7446	4.3141	3.7597	1.7629		1.7589	4.8638	4.2249	5.0478
H17	2.7317	2.1558	3.4283	2.7567	1.0878	3.8577	4.3473	5.2169	3.7360	3.0773	2.5182	3.0955	3.7598	2.5595	1.7630	1.7589		5.6512	5.4471	5.8489
H18	5.6529	4.3721	3.2110	4.6469	4.6477	2.0057	3.6661	1.0819	5.8577	5.8582	6.5027	4.0778	4.8621	5.6507	4.0785	4.8638	5.6512		1.7794	1.7793
H19	4.9938	4.0412	2.6363	4.8420	4.3610	2.0684	2.6109	1.0838	5.2030	4.8967	5.9695	4.6418	5.0462	5.8472	4.1324	4.2249	5.4471	1.7794		1.7658
H20	4.9948	4.0426	2.6379	4.3627	4.8436	2.0683	2.6136	1.0838	4.8972	5.2039	5.9706	4.1347	4.2259	5.4487	4.6434	5.0478	5.8489	1.7793	1.7658

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	108.905	C1	C2	C4	110.187
C1	C2	C5	110.184	C2	C1	H9	111.182
C2	C1	H10	111.184	C2	C1	H11	109.669
C2	C3	O6	111.961	C2	C3	O7	125.513
C2	C4	H12	111.344	C2	C4	H13	111.075
C2	C4	H14	109.601	C2	C5	H15	111.338
C2	C5	H16	111.072	C2	C5	H17	109.604
C3	C2	C4	108.864	C3	C2	C5	108.818
C3	O6	C8	115.759	C4	C2	C5	109.848
O6	C3	O7	122.526	O6	C8	H18	105.653
O6	C8	H19	110.538	O6	C8	H20	110.534
H9	C1	H10	107.671	H9	C1	H11	108.520
H10	C1	H11	108.526	H12	C4	H13	108.406
H12	C4	H14	108.448	H13	C4	H14	107.863
H15	C5	H16	108.411	H15	C5	H17	108.446
H16	C5	H17	107.865	H18	C8	H19	110.497
H18	C8	H20	110.490	H19	C8	H20	109.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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