CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-386.212630
Energy at 298.15K	-386.225979
HF Energy	-386.212630
Nuclear repulsion energy	410.770400

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3059	13.26
2	A	3155	3029	19.15
3	A	3151	3025	20.82
4	A	3149	3024	33.59
5	A	3147	3021	0.38
6	A	3140	3014	30.68
7	A	3126	3001	26.12
8	A	3125	3000	11.50
9	A	3070	2947	36.48
10	A	3059	2937	28.25
11	A	3050	2928	16.71
12	A	3048	2926	35.47
13	A	1808	1735	243.42
14	A	1524	1463	35.23
15	A	1504	1444	13.57
16	A	1500	1440	8.88
17	A	1497	1437	6.98
18	A	1489	1430	0.20
19	A	1485	1425	0.31
20	A	1483	1424	9.38
21	A	1476	1417	0.03
22	A	1470	1411	11.40
23	A	1430	1373	12.19
24	A	1402	1346	6.38
25	A	1395	1339	8.47
26	A	1318	1266	98.61
27	A	1258	1207	8.50
28	A	1234	1185	2.27
29	A	1219	1170	183.32
30	A	1188	1141	127.33
31	A	1172	1126	0.83
32	A	1060	1018	9.97
33	A	1048	1006	0.18
34	A	1020	979	5.15
35	A	966	928	0.02
36	A	953	915	2.73
37	A	948	910	1.29
38	A	882	847	13.40
39	A	802	770	2.00
40	A	780	749	4.51
41	A	590	566	2.33
42	A	496	476	2.83
43	A	380	365	1.11
44	A	360	345	9.55
45	A	339	326	0.24
46	A	318	305	7.62
47	A	288	276	2.64
48	A	260	249	0.05
49	A	255	245	1.91
50	A	207	199	0.35
51	A	196	188	2.34
52	A	134	128	1.60
53	A	115	111	1.03
54	A	31	30	0.87

Unscaled Zero Point Vibrational Energy (zpe) 38339.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 36810.0 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 B3PW91/6-31+G**

A	B	C
0.10503	0.05004	0.04405

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.906	1.125	-0.002
C2	-0.973	-0.090	-0.000
C3	0.475	0.400	-0.000
C4	-1.213	-0.945	-1.258
C5	-1.213	-0.940	1.261
O6	1.352	-0.627	-0.000
O7	0.830	1.560	-0.000
C8	2.736	-0.260	0.000
H9	-1.744	1.748	-0.886
H10	-1.744	1.752	0.879
H11	-2.948	0.787	-0.002
H12	-0.562	-1.823	-1.275
H13	-1.036	-0.367	-2.171
H14	-2.254	-1.287	-1.275
H15	-0.562	-1.818	1.281
H16	-1.036	-0.358	2.172
H17	-2.254	-1.282	1.279
H18	3.288	-1.200	0.003
H19	2.976	0.330	0.888
H20	2.978	0.325	-0.891

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		1.5311	2.4892	2.5180	2.5180	3.6989	2.7704	4.8440	1.0935	1.0935	1.0952	3.4806	2.7723	2.7486	3.4806	2.7720	2.7488	5.6906	5.0262	5.0282
C2	1.5311		1.5287	1.5403	1.5403	2.3862	2.4435	3.7128	2.1810	2.1810	2.1606	2.1909	2.1898	2.1679	2.1909	2.1899	2.1679	4.4035	4.0697	4.0714
C3	2.4892	1.5287		2.4983	2.4978	1.3499	1.2130	2.3549	2.7438	2.7434	3.4450	2.7645	2.7539	3.4522	2.7638	2.7533	3.4518	3.2359	2.6551	2.6575
C4	2.5180	1.5403	2.4983		2.5194	2.8745	3.4685	4.2008	2.7705	3.4815	2.7546	1.0932	1.0955	1.0956	2.7633	3.4847	2.7630	4.6816	4.8769	4.3949
C5	2.5180	1.5403	2.4978	2.5194		2.8758	3.4666	4.2010	3.4815	2.7706	2.7545	2.7631	3.4847	2.7632	1.0932	1.0955	1.0956	4.6811	4.3938	4.8785
O6	3.6989	2.3862	1.3499	2.8745	2.8758		2.2480	1.4317	4.0014	4.0019	4.5263	2.5923	3.2377	3.8811	2.5934	3.2399	3.8819	2.0192	2.0841	2.0840
O7	2.7704	2.4435	1.2130	3.4685	3.4666	2.2480		2.6352	2.7286	2.7267	3.8561	3.8739	3.4504	4.3861	3.8719	3.4472	4.3846	3.6957	2.6286	2.6328
C8	4.8440	3.7128	2.3549	4.2008	4.2010	1.4317	2.6352		4.9889	4.9888	5.7793	3.8661	4.3535	5.2515	3.8660	4.3541	5.2515	1.0900	1.0930	1.0930
H9	1.0935	2.1810	2.7438	2.7705	3.4815	4.0014	2.7286	4.9889		1.7642	1.7762	3.7823	2.5746	3.1022	4.3377	3.7803	3.7592	5.8997	5.2385	4.9321
H10	1.0935	2.1810	2.7434	3.4815	2.7706	4.0019	2.7267	4.9888	1.7642		1.7763	4.3376	3.7804	3.7591	3.7822	2.5743	3.1027	5.8993	4.9299	5.2406
H11	1.0952	2.1606	3.4450	2.7546	2.7545	4.5263	3.8561	5.7793	1.7762	1.7763		3.7584	3.1135	2.5304	3.7584	3.1130	2.5306	6.5449	6.0081	6.0101
H12	3.4806	2.1909	2.7645	1.0932	2.7631	2.5923	3.8739	3.8661	3.7823	4.3376	3.7584		1.7748	1.7748	2.5563	3.7754	3.1107	4.1046	4.6730	4.1590
H13	2.7723	2.1898	2.7539	1.0955	3.4847	3.2377	3.4504	4.3535	2.5746	3.7804	3.1135	1.7748		1.7702	3.7754	4.3437	3.7719	4.9112	5.0936	4.2698
H14	2.7486	2.1679	3.4522	1.0956	2.7632	3.8811	4.3861	5.2515	3.1022	3.7591	2.5304	1.7748	1.7702		3.1113	3.7720	2.5540	5.6883	5.8863	5.4882
H15	3.4806	2.1909	2.7638	2.7633	1.0932	2.5934	3.8719	3.8660	4.3377	3.7822	3.7584	2.5563	3.7754	3.1113		1.7749	1.7748	4.1038	4.1580	4.6738
H16	2.7720	2.1899	2.7533	3.4847	1.0955	3.2399	3.4472	4.3541	3.7803	2.5743	3.1130	3.7754	4.3437	3.7720	1.7749		1.7703	4.9109	4.2691	5.0957
H17	2.7488	2.1679	3.4518	2.7630	1.0956	3.8819	4.3846	5.2515	3.7592	3.1027	2.5306	3.1107	3.7719	2.5540	1.7748	1.7703		5.6877	5.4870	5.8878
H18	5.6906	4.4035	3.2359	4.6816	4.6811	2.0192	3.6957	1.0900	5.8997	5.8993	6.5449	4.1046	4.9112	5.6883	4.1038	4.9109	5.6877		1.7946	1.7945
H19	5.0262	4.0697	2.6551	4.8769	4.3938	2.0841	2.6286	1.0930	5.2385	4.9299	6.0081	4.6730	5.0936	5.8863	4.1580	4.2691	5.4870	1.7946		1.7790
H20	5.0282	4.0714	2.6575	4.3949	4.8785	2.0840	2.6328	1.0930	4.9321	5.2406	6.0101	4.1590	4.2698	5.4882	4.6738	5.0957	5.8878	1.7945	1.7790

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	108.880	C1	C2	C4	110.136
C1	C2	C5	110.131	C2	C1	H9	111.307
C2	C1	H10	111.306	C2	C1	H11	109.589
C2	C3	O6	111.832	C2	C3	O7	125.664
C2	C4	H12	111.463	C2	C4	H13	111.246
C2	C4	H14	109.506	C2	C5	H15	111.458
C2	C5	H16	111.243	C2	C5	H17	109.506
C3	C2	C4	108.984	C3	C2	C5	108.949
C3	O6	C8	115.653	C4	C2	C5	109.732
O6	C3	O7	122.504	O6	C8	H18	105.603
O6	C8	H19	110.562	O6	C8	H20	110.557
H9	C1	H10	107.550	H9	C1	H11	108.495
H10	C1	H11	108.500	H12	C4	H13	108.367
H12	C4	H14	108.353	H13	C4	H14	107.791
H15	C5	H16	108.373	H15	C5	H17	108.353
H16	C5	H17	107.793	H18	C8	H19	110.585
H18	C8	H20	110.574	H19	C8	H20	108.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.621
2	C	0.345
3	C	0.190
4	C	-0.543
5	C	-0.543
6	O	-0.231
7	O	-0.443
8	C	-0.195
9	H	0.177
10	H	0.177
11	H	0.155
12	H	0.181
13	H	0.167
14	H	0.164
15	H	0.181
16	H	0.167
17	H	0.164
18	H	0.161
19	H	0.174
20	H	0.174

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

	x	y	z	Total
	0.102	-1.888	0.001	1.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.692	-1.933	0.001
y	-1.933	-55.670	0.001
z	0.001	0.001	-49.166

Traceless
	x	y	z
x	8.726	-1.933	0.001
y	-1.933	-9.241	0.001
z	0.001	0.001	0.515

Polar
3z²-r²	1.030
x²-y²	11.977
xy	-1.933
xz	0.001
yz	0.001

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

	x	y	z
x	12.748	-0.121	-0.001
y	-0.121	11.465	-0.000
z	-0.001	-0.000	10.198

<r²> (average value of r²) Å²

<r²>	297.720
(<r²>)^1/2	17.255

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

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