CCCBDB calculation results Page

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

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-235.244233
Energy at 298.15K	-235.256459
HF Energy	-234.234369
Nuclear repulsion energy	242.858330

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 MP4/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3225	3128
2	A'	3136	3041
3	A'	3125	3030
4	A'	3118	3023
5	A'	3111	3017
6	A'	3036	2944
7	A'	3032	2940
8	A'	3031	2939
9	A'	1684	1633
10	A'	1521	1475
11	A'	1517	1472
12	A'	1504	1459
13	A'	1453	1409
14	A'	1428	1385
15	A'	1418	1375
16	A'	1347	1306
17	A'	1313	1273
18	A'	1201	1165
19	A'	1113	1079
20	A'	1006	975
21	A'	976	946
22	A'	910	883
23	A'	736	714
24	A'	517	502
25	A'	433	420
26	A'	328	318
27	A'	279	271
28	A'	262	254
29	A"	3116	3022
30	A"	3108	3014
31	A"	3098	3004
32	A"	3029	2937
33	A"	1511	1465
34	A"	1497	1452
35	A"	1490	1445
36	A"	1407	1365
37	A"	1352	1311
38	A"	1140	1105
39	A"	1066	1033
40	A"	974	944
41	A"	933	904
42	A"	868	841
43	A"	734	711
44	A"	542	526
45	A"	265	257
46	A"	202	196
47	A"	163	158
48	A"	25	24

Unscaled Zero Point Vibrational Energy (zpe) 36137.9 cm^-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 35042.9 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 MP4/6-311G**

A	B	C
0.14652	0.08288	0.08187

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

Geometric Data calculated at MP4/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.765	-1.068	0.000
C2	-0.478	-0.667	0.000
C3	-0.122	0.812	0.000
C4	0.659	-1.669	0.000
C5	0.659	1.211	1.266
C6	0.659	1.211	-1.266
H7	-2.033	-2.124	0.000
H8	-2.581	-0.346	0.000
H9	-1.071	1.371	0.000
H10	0.270	-2.694	0.000
H11	1.298	-1.545	-0.885
H12	1.298	-1.545	0.885
H13	0.811	2.299	1.294
H14	0.115	0.914	2.172
H15	1.649	0.736	1.286
H16	0.811	2.299	-1.294
H17	0.115	0.914	-2.172
H18	1.649	0.736	-1.286

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3486	2.4974	2.4978	3.5605	3.5605	1.0894	1.0894	2.5357	2.6053	3.2244	3.2244	4.4326	3.4897	4.0699	4.4326	3.4897	4.0699
C2	1.3486		1.5215	1.5155	2.5344	2.5344	2.1314	2.1274	2.1222	2.1608	2.1699	2.1699	3.4830	2.7505	2.8537	3.4830	2.7505	2.8537
C3	2.4974	1.5215		2.6014	1.5402	1.5402	3.5037	2.7180	1.1011	3.5283	2.8909	2.8909	2.1806	2.1868	2.1897	2.1806	2.1868	2.1897
C4	2.4978	1.5155	2.6014		3.1462	3.1462	2.7306	3.4997	3.4976	1.0963	1.0986	1.0986	4.1763	3.4179	2.9009	4.1763	3.4179	2.9009
C5	3.5605	2.5344	1.5402	3.1462		2.5323	4.4695	3.8112	2.1500	4.1238	3.5541	2.8549	1.0984	1.0976	1.0982	2.7861	3.4933	2.7779
C6	3.5605	2.5344	1.5402	3.1462	2.5323		4.4695	3.8112	2.1500	4.1238	2.8549	3.5541	2.7861	3.4933	2.7779	1.0984	1.0976	1.0982
H7	1.0894	2.1314	3.5037	2.7306	4.4695	4.4695		1.8607	3.6248	2.3731	3.4954	3.4954	5.4153	4.3079	4.8364	5.4153	4.3079	4.8364
H8	1.0894	2.1274	2.7180	3.4997	3.8112	3.8112	1.8607		2.2860	3.6937	4.1556	4.1556	4.4914	3.6835	4.5512	4.4914	3.6835	4.5512
H9	2.5357	2.1222	1.1011	3.4976	2.1500	2.1500	3.6248	2.2860		4.2804	3.8598	3.8598	2.4654	2.5162	3.0748	2.4654	2.5162	3.0748
H10	2.6053	2.1608	3.5283	1.0963	4.1238	4.1238	2.3731	3.6937	4.2804		1.7777	1.7777	5.1862	4.2137	3.9137	5.1862	4.2137	3.9137
H11	3.2244	2.1699	2.8909	1.0986	3.5541	2.8549	3.4954	4.1556	3.8598	1.7777		1.7695	4.4454	4.0971	3.1678	3.8961	3.0168	2.3421
H12	3.2244	2.1699	2.8909	1.0986	2.8549	3.5541	3.4954	4.1556	3.8598	1.7777	1.7695		3.8961	3.0168	2.3421	4.4454	4.0971	3.1678
H13	4.4326	3.4830	2.1806	4.1763	1.0984	2.7861	5.4153	4.4914	2.4654	5.1862	4.4454	3.8961		1.7812	1.7736	2.5890	3.7970	3.1308
H14	3.4897	2.7505	2.1868	3.4179	1.0976	3.4933	4.3079	3.6835	2.5162	4.2137	4.0971	3.0168	1.7812		1.7805	3.7970	4.3432	3.7864
H15	4.0699	2.8537	2.1897	2.9009	1.0982	2.7779	4.8364	4.5512	3.0748	3.9137	3.1678	2.3421	1.7736	1.7805		3.1308	3.7864	2.5711
H16	4.4326	3.4830	2.1806	4.1763	2.7861	1.0984	5.4153	4.4914	2.4654	5.1862	3.8961	4.4454	2.5890	3.7970	3.1308		1.7812	1.7736
H17	3.4897	2.7505	2.1868	3.4179	3.4933	1.0976	4.3079	3.6835	2.5162	4.2137	3.0168	4.0971	3.7970	4.3432	3.7864	1.7812		1.7805
H18	4.0699	2.8537	2.1897	2.9009	2.7779	1.0982	4.8364	4.5512	3.0748	3.9137	2.3421	3.1678	3.1308	3.7864	2.5711	1.7736	1.7805

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	120.833	C1	C2	C4	121.301
C2	C1	H7	121.545	C2	C1	H8	121.159
C2	C3	C5	111.738	C2	C3	C6	111.738
C2	C3	H9	106.939	C2	C4	H10	110.622
C2	C4	H11	111.216	C2	C4	H12	111.216
C3	C2	C4	117.865	C3	C5	H13	110.338
C3	C5	H14	110.880	C3	C5	H15	111.070
C3	C6	H16	110.338	C3	C6	H17	110.880
C3	C6	H18	111.070	C5	C3	C6	110.578
C5	C3	H9	107.810	C6	C3	H9	107.810
H7	C1	H8	117.296	H10	C4	H11	108.174
H10	C4	H12	108.174	H11	C4	H12	107.296
H13	C5	H14	108.399	H13	C5	H15	107.687
H14	C5	H15	108.360	H16	C6	H17	108.399
H16	C6	H18	107.687	H17	C6	H18	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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