CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at MP4/TZVP

	hartrees
Energy at 0K	-235.258234
Energy at 298.15K
HF Energy	-234.252947
Nuclear repulsion energy	243.606532

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 MP4/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3239	3119
2	A'	3150	3034
3	A'	3132	3016
4	A'	3124	3008
5	A'	3118	3003
6	A'	3044	2931
7	A'	3042	2929
8	A'	3038	2925
9	A'	1688	1625
10	A'	1525	1469
11	A'	1521	1464
12	A'	1511	1455
13	A'	1466	1412
14	A'	1436	1383
15	A'	1426	1374
16	A'	1353	1303
17	A'	1316	1267
18	A'	1206	1161
19	A'	1120	1079
20	A'	1014	976
21	A'	974	938
22	A'	909	875
23	A'	736	709
24	A'	521	501
25	A'	436	420
26	A'	331	319
27	A'	281	271
28	A'	263	253
29	A"	3122	3006
30	A"	3115	2999
31	A"	3104	2989
32	A"	3036	2923
33	A"	1513	1457
34	A"	1495	1440
35	A"	1487	1431
36	A"	1413	1360
37	A"	1352	1302
38	A"	1135	1093
39	A"	1068	1028
40	A"	974	938
41	A"	936	901
42	A"	802	772
43	A"	733	706
44	A"	539	519
45	A"	266	257
46	A"	191	184
47	A"	157	151
48	A"	23i	22i

Unscaled Zero Point Vibrational Energy (zpe) 36167.8 cm^-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 34825.9 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 MP4/TZVP

A	B	C
0.14733	0.08341	0.08240

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

Geometric Data calculated at MP4/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.759	-1.063	0.000
C2	-0.477	-0.665	0.000
C3	-0.122	0.810	0.000
C4	0.657	-1.664	0.000
C5	0.657	1.207	1.263
C6	0.657	1.207	-1.263
H7	-2.029	-2.115	0.000
H8	-2.572	-0.344	0.000
H9	-1.069	1.365	0.000
H10	0.271	-2.686	0.000
H11	1.294	-1.542	-0.882
H12	1.294	-1.542	0.882
H13	0.794	2.293	1.298
H14	0.122	0.898	2.166
H15	1.650	0.745	1.276
H16	0.794	2.293	-1.298
H17	0.122	0.898	-2.166
H18	1.650	0.745	-1.276

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3430	2.4879	2.4901	3.5483	3.5483	1.0856	1.0857	2.5245	2.5994	3.2144	3.2144	4.4128	3.4754	4.0646	4.4128	3.4754	4.0646
C2	1.3430		1.5169	1.5111	2.5272	2.5272	2.1239	2.1200	2.1144	2.1551	2.1642	2.1642	3.4715	2.7373	2.8530	3.4715	2.7373	2.8530
C3	2.4879	1.5169		2.5933	1.5362	1.5362	3.4914	2.7082	1.0973	3.5179	2.8832	2.8832	2.1737	2.1813	2.1844	2.1737	2.1813	2.1844
C4	2.4901	1.5111	2.5933		3.1366	3.1366	2.7236	3.4889	3.4858	1.0928	1.0951	1.0951	4.1665	3.3969	2.9013	4.1665	3.3969	2.9013
C5	3.5483	2.5272	1.5362	3.1366		2.5255	4.4550	3.7987	2.1442	4.1114	3.5445	2.8473	1.0948	1.0942	1.0948	2.7848	3.4838	2.7650
C6	3.5483	2.5272	1.5362	3.1366	2.5255		4.4550	3.7987	2.1442	4.1114	2.8473	3.5445	2.7848	3.4838	2.7650	1.0948	1.0942	1.0948
H7	1.0856	2.1239	3.4914	2.7236	4.4550	4.4550		1.8527	3.6098	2.3699	3.4858	3.4858	5.3931	4.2890	4.8312	5.3931	4.2890	4.8312
H8	1.0857	2.1200	2.7082	3.4889	3.7987	3.7987	1.8527		2.2761	3.6841	4.1430	4.1430	4.4691	3.6734	4.5431	4.4691	3.6734	4.5431
H9	2.5245	2.1144	1.0973	3.4858	2.1442	2.1442	3.6098	2.2761		4.2668	3.8482	3.8482	2.4530	2.5154	3.0661	2.4530	2.5154	3.0661
H10	2.5994	2.1551	3.5179	1.0928	4.1114	4.1114	2.3699	3.6841	4.2668		1.7707	1.7707	5.1721	4.1903	3.9120	5.1721	4.1903	3.9120
H11	3.2144	2.1642	2.8832	1.0951	3.5445	2.8473	3.4858	4.1430	3.8482	1.7707		1.7644	4.4392	4.0761	3.1646	3.8893	2.9953	2.3475
H12	3.2144	2.1642	2.8832	1.0951	2.8473	3.5445	3.4858	4.1430	3.8482	1.7707	1.7644		3.8893	2.9953	2.3475	4.4392	4.0761	3.1646
H13	4.4128	3.4715	2.1737	4.1665	1.0948	2.7848	5.3931	4.4691	2.4530	5.1721	4.4392	3.8893		1.7751	1.7684	2.5960	3.7942	3.1230
H14	3.4754	2.7373	2.1813	3.3969	1.0942	3.4838	4.2890	3.6734	2.5154	4.1903	4.0761	2.9953	1.7751		1.7739	3.7942	4.3316	3.7687
H15	4.0646	2.8530	2.1844	2.9013	1.0948	2.7650	4.8312	4.5431	3.0661	3.9120	3.1646	2.3475	1.7684	1.7739		3.1230	3.7687	2.5525
H16	4.4128	3.4715	2.1737	4.1665	2.7848	1.0948	5.3931	4.4691	2.4530	5.1721	3.8893	4.4392	2.5960	3.7942	3.1230		1.7751	1.7684
H17	3.4754	2.7373	2.1813	3.3969	3.4838	1.0942	4.2890	3.6734	2.5154	4.1903	2.9953	4.0761	3.7942	4.3316	3.7687	1.7751		1.7739
H18	4.0646	2.8530	2.1844	2.9013	2.7650	1.0948	4.8312	4.5431	3.0661	3.9120	2.3475	3.1646	3.1230	3.7687	2.5525	1.7684	1.7739

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.779	C1	C2	C4	121.377
C2	C1	H7	121.622	C2	C1	H8	121.232
C2	C3	C5	111.736	C2	C3	C6	111.736
C2	C3	H9	106.863	C2	C4	H10	110.688
C2	C4	H11	111.276	C2	C4	H12	111.276
C3	C2	C4	117.844	C3	C5	H13	110.289
C3	C5	H14	110.934	C3	C5	H15	111.140
C3	C6	H16	110.289	C3	C6	H17	110.934
C3	C6	H18	111.140	C5	C3	C6	110.572
C5	C3	H9	107.854	C6	C3	H9	107.854
H7	C1	H8	117.145	H10	C4	H11	108.058
H10	C4	H12	108.058	H11	C4	H12	107.332
H13	C5	H14	108.373	H13	C5	H15	107.726
H14	C5	H15	108.267	H16	C6	H17	108.373
H16	C6	H18	107.726	H17	C6	H18	108.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: MP4/TZVP

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 C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: MP4/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)