CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-384.084332
Energy at 298.15K	-384.098346
HF Energy	-384.084332
Nuclear repulsion energy	414.066077

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2992	24.61
2	A	3268	2976	28.75
3	A	3249	2958	54.36
4	A	3246	2955	34.64
5	A	3242	2952	1.21
6	A	3232	2942	63.59
7	A	3218	2929	26.43
8	A	3215	2927	11.81
9	A	3197	2910	45.98
10	A	3173	2889	29.75
11	A	3162	2879	10.32
12	A	3160	2877	42.62
13	A	1956	1781	321.82
14	A	1642	1495	31.81
15	A	1624	1479	14.81
16	A	1622	1476	1.21
17	A	1619	1474	6.39
18	A	1612	1467	7.34
19	A	1609	1465	0.09
20	A	1609	1465	8.03
21	A	1605	1461	0.28
22	A	1598	1455	0.09
23	A	1559	1419	10.45
24	A	1531	1394	3.55
25	A	1524	1387	3.79
26	A	1448	1319	187.48
27	A	1362	1240	1.84
28	A	1342	1221	173.69
29	A	1341	1221	1.25
30	A	1305	1189	200.03
31	A	1288	1173	3.09
32	A	1155	1051	16.47
33	A	1143	1040	0.37
34	A	1101	1002	11.40
35	A	1049	955	0.00
36	A	1018	927	1.86
37	A	1014	923	1.66
38	A	949	864	11.33
39	A	863	785	9.89
40	A	856	779	2.14
41	A	630	574	5.74
42	A	532	484	3.29
43	A	406	370	1.37
44	A	391	356	12.81
45	A	364	332	0.21
46	A	342	312	6.57
47	A	313	285	2.39
48	A	278	253	0.01
49	A	277	252	2.31
50	A	217	197	0.70
51	A	214	195	2.54
52	A	174	159	0.01
53	A	128	117	2.36
54	A	39	35	1.35

Unscaled Zero Point Vibrational Energy (zpe) 40647.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 37005.4 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 HF/aug-cc-pVTZ

A	B	C
0.10675	0.05049	0.04464

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.905	1.114	-0.004
C2	-0.965	-0.092	-0.000
C3	0.478	0.400	-0.001
C4	-1.202	-0.946	-1.255
C5	-1.202	-0.938	1.261
O6	1.351	-0.594	-0.001
O7	0.810	1.538	-0.001
C8	2.723	-0.257	0.000
H9	-1.750	1.731	-0.880
H10	-1.751	1.736	0.867
H11	-2.934	0.773	-0.004
H12	-0.569	-1.823	-1.264
H13	-1.008	-0.377	-2.158
H14	-2.235	-1.271	-1.283
H15	-0.569	-1.814	1.276
H16	-1.010	-0.362	2.160
H17	-2.235	-1.263	1.290
H18	3.259	-1.193	0.002
H19	2.974	0.318	0.879
H20	2.975	0.315	-0.880

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		1.5292	2.4882	2.5112	2.5112	3.6772	2.7476	4.8276	1.0816	1.0816	1.0838	3.4638	2.7688	2.7266	3.4639	2.7685	2.7270	5.6563	5.0218	5.0226
C2	1.5292		1.5254	1.5366	1.5367	2.3702	2.4097	3.6925	2.1705	2.1705	2.1499	2.1795	2.1769	2.1560	2.1795	2.1769	2.1561	4.3657	4.0568	4.0583
C3	2.4882	1.5254		2.4920	2.4912	1.3232	1.1846	2.3395	2.7400	2.7397	3.4324	2.7632	2.7327	3.4352	2.7622	2.7316	3.4346	3.2049	2.6471	2.6488
C4	2.5112	1.5366	2.4920		2.5163	2.8659	3.4336	4.1780	2.7582	3.4643	2.7427	1.0810	1.0843	1.0835	2.7495	3.4697	2.7658	4.6412	4.8566	4.3793
C5	2.5112	1.5367	2.4912	2.5163		2.8684	3.4302	4.1788	3.4644	2.7581	2.7429	2.7493	3.4698	2.7660	1.0810	1.0843	1.0835	4.6425	4.3773	4.8585
O6	3.6772	2.3702	1.3232	2.8659	2.8684		2.1997	1.4132	3.9742	3.9756	4.4975	2.6061	3.2040	3.8680	2.6084	3.2082	3.8697	1.9999	2.0590	2.0589
O7	2.7476	2.4097	1.1846	3.4336	3.4302	2.1997		2.6240	2.7133	2.7106	3.8207	3.8457	3.4094	4.3363	3.8423	3.4037	4.3337	3.6683	2.6352	2.6381
C8	4.8276	3.6925	2.3395	4.1780	4.1788	1.4132	2.6240		4.9737	4.9744	5.7502	3.8585	4.3122	5.2210	3.8589	4.3139	5.2214	1.0780	1.0798	1.0798
H9	1.0816	2.1705	2.7400	2.7582	3.4644	3.9742	2.7133	4.9737		1.7464	1.7567	3.7642	2.5743	3.0673	4.3132	3.7636	3.7290	5.8666	5.2347	4.9330
H10	1.0816	2.1705	2.7397	3.4643	2.7581	3.9756	2.7106	4.9744	1.7464		1.7567	4.3132	3.7639	3.7285	3.7640	2.5738	3.0675	5.8674	4.9328	5.2353
H11	1.0838	2.1499	3.4324	2.7427	2.7429	4.4975	3.8207	5.7502	1.7567	1.7567		3.7305	3.1097	2.5106	3.7309	3.1097	2.5113	6.4974	5.9904	5.9914
H12	3.4638	2.1795	2.7632	1.0810	2.7493	2.6061	3.8457	3.8585	3.7642	4.3132	3.7305		1.7555	1.7548	2.5398	3.7479	3.1006	4.0811	4.6611	4.1570
H13	2.7688	2.1769	2.7327	1.0843	3.4698	3.2040	3.4094	4.3122	2.5743	3.7639	3.1097	1.7555		1.7517	3.7479	4.3173	3.7657	4.8519	5.0556	4.2403
H14	2.7266	2.1560	3.4352	1.0835	2.7660	3.8680	4.3363	5.2210	3.0673	3.7285	2.5106	1.7548	1.7517		3.1014	3.7656	2.5738	5.6429	5.8591	5.4612
H15	3.4639	2.1795	2.7622	2.7495	1.0810	2.6084	3.8423	3.8589	4.3132	3.7640	3.7309	2.5398	3.7479	3.1014		1.7556	1.7548	4.0821	4.1539	4.6631
H16	2.7685	2.1769	2.7316	3.4697	1.0843	3.2082	3.4037	4.3139	3.7636	2.5738	3.1097	3.7479	4.3173	3.7656	1.7556		1.7517	4.8545	4.2392	5.0576
H17	2.7270	2.1561	3.4346	2.7658	1.0835	3.8697	4.3337	5.2214	3.7290	3.0675	2.5113	3.1006	3.7657	2.5738	1.7548	1.7517		5.6438	5.4592	5.8610
H18	5.6563	4.3657	3.2049	4.6412	4.6425	1.9999	3.6683	1.0780	5.8666	5.8674	6.4974	4.0811	4.8519	5.6429	4.0821	4.8545	5.6438		1.7699	1.7699
H19	5.0218	4.0568	2.6471	4.8566	4.3773	2.0590	2.6352	1.0798	5.2347	4.9328	5.9904	4.6611	5.0556	5.8591	4.1539	4.2392	5.4592	1.7699		1.7590
H20	5.0226	4.0583	2.6488	4.3793	4.8585	2.0589	2.6381	1.0798	4.9330	5.2353	5.9914	4.1570	4.2403	5.4612	4.6631	5.0576	5.8610	1.7699	1.7590

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	109.091	C1	C2	C4	109.988
C1	C2	C5	109.984	C2	C1	H9	111.321
C2	C1	H10	111.324	C2	C1	H11	109.553
C2	C3	O6	112.429	C2	C3	O7	125.071
C2	C4	H12	111.551	C2	C4	H13	111.141
C2	C4	H14	109.532	C2	C5	H15	111.544
C2	C5	H16	111.138	C2	C5	H17	109.536
C3	C2	C4	108.943	C3	C2	C5	108.887
C3	O6	C8	117.469	C4	C2	C5	109.920
O6	C3	O7	122.500	O6	C8	H18	106.011
O6	C8	H19	110.650	O6	C8	H20	110.645
H9	C1	H10	107.671	H9	C1	H11	108.434
H10	C1	H11	108.440	H12	C4	H13	108.340
H12	C4	H14	108.343	H13	C4	H14	107.818
H15	C5	H16	108.346	H15	C5	H17	108.340
H16	C5	H17	107.821	H18	C8	H19	110.222
H18	C8	H20	110.216	H19	C8	H20	109.071

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.161
2	C	1.566
3	C	0.675
4	C	-1.220
5	C	-1.220
6	O	-0.379
7	O	-1.035
8	C	-0.877
9	H	0.280
10	H	0.280
11	H	0.241
12	H	0.303
13	H	0.295
14	H	0.256
15	H	0.303
16	H	0.295
17	H	0.256
18	H	0.353
19	H	0.394
20	H	0.394

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

	x	y	z	Total
	-0.004	-2.043	0.002	2.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.150	-1.995	0.000
y	-1.995	-55.947	0.001
z	0.000	0.001	-49.181

Traceless
	x	y	z
x	8.414	-1.995	0.000
y	-1.995	-9.282	0.001
z	0.000	0.001	0.868

Polar
3z²-r²	1.735
x²-y²	11.798
xy	-1.995
xz	0.000
yz	0.001

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

	x	y	z
x	12.132	-0.117	0.000
y	-0.117	11.003	-0.000
z	0.000	-0.000	10.092

<r²> (average value of r²) Å²

<r²>	294.731
(<r²>)^1/2	17.168

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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