CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-386.155795
Energy at 298.15K	-386.168857
HF Energy	-386.155795
Nuclear repulsion energy	405.951023

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3069	19.48
2	A	3060	3035	27.12
3	A	3058	3033	42.96
4	A	3056	3031	26.44
5	A	3053	3029	0.00
6	A	3045	3021	40.64
7	A	3029	3004	27.41
8	A	3027	3003	14.44
9	A	2991	2967	34.24
10	A	2982	2958	29.10
11	A	2971	2947	13.88
12	A	2969	2945	32.58
13	A	1730	1716	169.86
14	A	1513	1500	15.51
15	A	1495	1483	7.88
16	A	1493	1480	4.44
17	A	1485	1472	0.08
18	A	1484	1472	7.02
19	A	1479	1467	0.05
20	A	1471	1459	0.00
21	A	1469	1458	5.08
22	A	1442	1431	2.43
23	A	1418	1407	5.84
24	A	1390	1378	2.16
25	A	1384	1373	1.73
26	A	1259	1248	21.65
27	A	1218	1208	3.07
28	A	1197	1187	3.19
29	A	1172	1162	22.79
30	A	1142	1133	0.55
31	A	1127	1118	325.43
32	A	1034	1025	25.04
33	A	1032	1023	0.10
34	A	961	953	8.18
35	A	956	948	0.02
36	A	922	914	2.06
37	A	913	906	1.16
38	A	834	827	11.57
39	A	763	756	2.45
40	A	736	730	3.22
41	A	565	560	1.33
42	A	477	473	2.44
43	A	371	368	0.87
44	A	352	350	9.73
45	A	331	329	0.35
46	A	310	308	7.03
47	A	279	277	2.41
48	A	252	250	0.08
49	A	247	245	1.41
50	A	204	203	0.19
51	A	193	192	1.50
52	A	127	126	1.72
53	A	105	104	0.41
54	A	34	34	0.53

Unscaled Zero Point Vibrational Energy (zpe) 37350.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 37047.7 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 BLYP/6-31G*

A	B	C
0.10249	0.04889	0.04299

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.927	1.138	-0.002
C2	-0.985	-0.091	-0.000
C3	0.479	0.409	-0.000
C4	-1.228	-0.956	-1.273
C5	-1.228	-0.952	1.275
O6	1.367	-0.643	-0.000
O7	0.840	1.580	-0.000
C8	2.771	-0.261	0.000
H9	-1.761	1.766	-0.891
H10	-1.761	1.769	0.885
H11	-2.979	0.804	-0.001
H12	-0.564	-1.833	-1.296
H13	-1.058	-0.369	-2.192
H14	-2.273	-1.311	-1.289
H15	-0.564	-1.829	1.302
H16	-1.058	-0.362	2.193
H17	-2.273	-1.307	1.292
H18	3.328	-1.207	0.004
H19	3.010	0.335	0.894
H20	3.012	0.329	-0.897

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		1.5487	2.5147	2.5472	2.5472	3.7452	2.8020	4.9020	1.1013	1.1013	1.1032	3.5160	2.7971	2.7881	3.5159	2.7968	2.7883	5.7549	5.0815	5.0843
C2	1.5487		1.5474	1.5580	1.5581	2.4160	2.4739	3.7595	2.2013	2.2013	2.1851	2.2119	2.2105	2.1930	2.2119	2.2105	2.1931	4.4550	4.1156	4.1177
C3	2.5147	1.5474		2.5297	2.5293	1.3768	1.2248	2.3874	2.7670	2.7666	3.4804	2.7920	2.7878	3.4924	2.7914	2.7872	3.4921	3.2752	2.6846	2.6876
C4	2.5472	1.5580	2.5297		2.5481	2.9075	3.5108	4.2538	2.7999	3.5166	2.7884	1.1008	1.1035	1.1037	2.7984	3.5198	2.7918	4.7383	4.9318	4.4466
C5	2.5472	1.5581	2.5293	2.5481		2.9086	3.5092	4.2540	3.5166	2.7999	2.7883	2.7983	3.5199	2.7920	1.1008	1.1035	1.1037	4.7374	4.4459	4.9337
O6	3.7452	2.4160	1.3768	2.9075	2.9086		2.2848	1.4546	4.0480	4.0484	4.5802	2.6121	3.2799	3.9190	2.6131	3.2818	3.9197	2.0403	2.1107	2.1107
O7	2.8020	2.4739	1.2248	3.5108	3.5092	2.2848		2.6682	2.7556	2.7539	3.8963	3.9111	3.4931	4.4393	3.9094	3.4904	4.4381	3.7364	2.6567	2.6620
C8	4.9020	3.7595	2.3874	4.2538	4.2540	1.4546	2.6682		5.0443	5.0442	5.8470	3.9076	4.4128	5.3108	3.9075	4.4134	5.3109	1.0979	1.1009	1.1009
H9	1.1013	2.2013	2.7670	2.7999	3.5166	4.0480	2.7556	5.0443		1.7765	1.7889	3.8149	2.5975	3.1447	4.3781	3.8124	3.8047	5.9618	5.2912	4.9848
H10	1.1013	2.2013	2.7666	3.5166	2.7999	4.0484	2.7539	5.0442	1.7765		1.7889	4.3781	3.8126	3.8046	3.8148	2.5973	3.1451	5.9611	4.9817	5.2944
H11	1.1032	2.1851	3.4804	2.7884	2.7883	4.5802	3.8963	5.8470	1.7889	1.7889		3.8026	3.1405	2.5741	3.8026	3.1401	2.5742	6.6193	6.0729	6.0755
H12	3.5160	2.2119	2.7920	1.1008	2.7983	2.6121	3.9111	3.9076	3.8149	4.3781	3.8026		1.7858	1.7875	2.5976	3.8181	3.1461	4.1504	4.7189	4.1977
H13	2.7971	2.2105	2.7878	1.1035	3.5199	3.2799	3.4931	4.4128	2.5975	3.8126	3.1405	1.7858		1.7832	3.8181	4.3843	3.8073	4.9755	5.1538	4.3274
H14	2.7881	2.1930	3.4924	1.1037	2.7920	3.9190	4.4393	5.3108	3.1447	3.8046	2.5741	1.7875	1.7832		3.1466	3.8073	2.5809	5.7493	5.9485	5.5477
H15	3.5159	2.2119	2.7914	2.7984	1.1008	2.6131	3.9094	3.9075	4.3781	3.8148	3.8026	2.5976	3.8181	3.1466		1.7858	1.7875	4.1490	4.1975	4.7197
H16	2.7968	2.2105	2.7872	3.5198	1.1035	3.2818	3.4904	4.4134	3.8124	2.5973	3.1401	3.8181	4.3843	3.8073	1.7858		1.7832	4.9742	4.3270	5.1565
H17	2.7883	2.1931	3.4921	2.7918	1.1037	3.9197	4.4381	5.3109	3.8047	3.1451	2.5742	3.1461	3.8073	2.5809	1.7875	1.7832		5.7483	5.5469	5.9501
H18	5.7549	4.4550	3.2752	4.7383	4.7374	2.0403	3.7364	1.0979	5.9618	5.9611	6.6193	4.1504	4.9755	5.7493	4.1490	4.9742	5.7483		1.8093	1.8092
H19	5.0815	4.1156	2.6846	4.9318	4.4459	2.1107	2.6567	1.1009	5.2912	4.9817	6.0729	4.7189	5.1538	5.9485	4.1975	4.3270	5.5469	1.8093		1.7908
H20	5.0843	4.1177	2.6876	4.4466	4.9337	2.1107	2.6620	1.1009	4.9848	5.2944	6.0755	4.1977	4.3274	5.5477	4.7197	5.1565	5.9501	1.8092	1.7908

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	108.627	C1	C2	C4	110.152
C1	C2	C5	110.147	C2	C1	H9	111.216
C2	C1	H10	111.214	C2	C1	H11	109.831
C2	C3	O6	111.291	C2	C3	O7	125.955
C2	C4	H12	111.433	C2	C4	H13	111.161
C2	C4	H14	109.780	C2	C5	H15	111.428
C2	C5	H16	111.158	C2	C5	H17	109.781
C3	C2	C4	109.099	C3	C2	C5	109.068
C3	O6	C8	114.927	C4	C2	C5	109.718
O6	C3	O7	122.754	O6	C8	H18	105.276
O6	C8	H19	110.614	O6	C8	H20	110.609
H9	C1	H10	107.520	H9	C1	H11	108.479
H10	C1	H11	108.484	H12	C4	H13	108.215
H12	C4	H14	108.355	H13	C4	H14	107.779
H15	C5	H16	108.220	H15	C5	H17	108.356
H16	C5	H17	107.781	H18	C8	H19	110.746
H18	C8	H20	110.730	H19	C8	H20	108.847

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.401
2	C	0.050
3	C	0.583
4	C	-0.417
5	C	-0.417
6	O	-0.420
7	O	-0.459
8	C	-0.197
9	H	0.139
10	H	0.139
11	H	0.120
12	H	0.146
13	H	0.134
14	H	0.131
15	H	0.146
16	H	0.134
17	H	0.131
18	H	0.147
19	H	0.157
20	H	0.156

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

	x	y	z	Total
	0.201	-1.657	0.001	1.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.621	-1.684	0.001
y	-1.684	-54.524	0.000
z	0.001	0.000	-48.762

Traceless
	x	y	z
x	8.022	-1.684	0.001
y	-1.684	-8.333	0.000
z	0.001	0.000	0.311

Polar
3z²-r²	0.621
x²-y²	10.903
xy	-1.684
xz	0.001
yz	0.000

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

	x	y	z
x	12.172	-0.184	-0.001
y	-0.184	10.351	-0.000
z	-0.001	-0.000	9.164

<r²> (average value of r²) Å²

<r²>	303.708
(<r²>)^1/2	17.427

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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