CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.234593
Energy at 298.15K	-235.246968
HF Energy	-234.206831
Nuclear repulsion energy	245.340143

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 MP2=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3108	10.23
2	A'	3213	3020	21.40
3	A'	3211	3018	2.94
4	A'	3207	3014	16.01
5	A'	3200	3008	36.09
6	A'	3111	2924	13.79
7	A'	3107	2920	7.13
8	A'	3105	2918	15.93
9	A'	1724	1621	7.16
10	A'	1553	1460	5.42
11	A'	1548	1455	8.54
12	A'	1531	1439	9.86
13	A'	1480	1391	1.65
14	A'	1441	1354	4.15
15	A'	1431	1345	7.31
16	A'	1364	1282	2.30
17	A'	1339	1259	0.39
18	A'	1215	1142	1.98
19	A'	1128	1060	11.66
20	A'	1021	959	1.71
21	A'	1001	941	0.68
22	A'	934	878	1.68
23	A'	759	713	1.29
24	A'	522	491	1.26
25	A'	441	415	0.74
26	A'	333	313	0.25
27	A'	291	274	0.18
28	A'	271	254	0.31
29	A"	3207	3014	4.24
30	A"	3198	3006	6.38
31	A"	3189	2998	11.73
32	A"	3107	2920	16.95
33	A"	1542	1449	0.44
34	A"	1529	1437	1.21
35	A"	1517	1426	7.48
36	A"	1419	1334	6.22
37	A"	1368	1286	1.64
38	A"	1163	1093	1.59
39	A"	1080	1015	0.16
40	A"	994	934	0.36
41	A"	945	889	4.78
42	A"	932	876	30.39
43	A"	760	714	0.51
44	A"	554	520	6.02
45	A"	286	269	0.00
46	A"	213	200	0.31
47	A"	174	164	0.18
48	A"	17	16	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36989.4 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 34766.4 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 MP2=FULL/6-31G(2df,p)

A	B	C
0.14944	0.08481	0.08377

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.748	-1.059	0.000
C2	-0.476	-0.656	0.000
C3	-0.126	0.806	0.000
C4	0.653	-1.643	0.000
C5	0.653	1.193	1.253
C6	0.653	1.193	-1.253
H7	-2.012	-2.108	0.000
H8	-2.564	-0.348	0.000
H9	-1.067	1.363	0.000
H10	0.277	-2.664	0.000
H11	1.290	-1.519	-0.877
H12	1.290	-1.519	0.877
H13	0.815	2.271	1.284
H14	0.116	0.904	2.155
H15	1.632	0.715	1.272
H16	0.815	2.271	-1.284
H17	0.116	0.904	-2.155
H18	1.632	0.715	-1.272

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3344	2.4715	2.4716	3.5226	3.5226	1.0817	1.0817	2.5159	2.5842	3.1952	3.1952	4.3939	3.4599	4.0236	4.3939	3.4599	4.0236
C2	1.3344		1.5037	1.4997	2.5031	2.5031	2.1132	2.1108	2.1041	2.1444	2.1521	2.1521	3.4474	2.7257	2.8179	3.4474	2.7257	2.8179
C3	2.4715	1.5037		2.5703	1.5256	1.5256	3.4708	2.6975	1.0931	3.4937	2.8606	2.8606	2.1636	2.1710	2.1721	2.1636	2.1710	2.1721
C4	2.4716	1.4997	2.5703		3.1006	3.1006	2.7053	3.4682	3.4635	1.0884	1.0904	1.0904	4.1224	3.3794	2.8519	4.1224	3.3794	2.8519
C5	3.5226	2.5031	1.5256	3.1006		2.5057	4.4237	3.7815	2.1350	4.0732	3.5071	2.8116	1.0903	1.0896	1.0897	2.7612	3.4624	2.7496
C6	3.5226	2.5031	1.5256	3.1006	2.5057		4.4237	3.7815	2.1350	4.0732	2.8116	3.5071	2.7612	3.4624	2.7496	1.0903	1.0896	1.0897
H7	1.0817	2.1132	3.4708	2.7053	4.4237	4.4237		1.8440	3.5973	2.3552	3.4660	3.4660	5.3678	4.2710	4.7814	5.3678	4.2710	4.7814
H8	1.0817	2.1108	2.6975	3.4682	3.7815	3.7815	1.8440		2.2742	3.6652	4.1221	4.1221	4.4644	3.6600	4.5119	4.4644	3.6600	4.5119
H9	2.5159	2.1041	1.0931	3.4635	2.1350	2.1350	3.5973	2.2742		4.2456	3.8252	3.8252	2.4526	2.5010	3.0533	2.4526	2.5010	3.0533
H10	2.5842	2.1444	3.4937	1.0884	4.0732	4.0732	2.3552	3.6652	4.2456		1.7620	1.7620	5.1278	4.1715	3.8562	5.1278	4.1715	3.8562
H11	3.1952	2.1521	2.8606	1.0904	3.5071	2.8116	3.4660	4.1221	3.8252	1.7620		1.7537	4.3890	4.0552	3.1185	3.8417	2.9808	2.2945
H12	3.1952	2.1521	2.8606	1.0904	2.8116	3.5071	3.4660	4.1221	3.8252	1.7620	1.7537		3.8417	2.9808	2.2945	4.3890	4.0552	3.1185
H13	4.3939	3.4474	2.1636	4.1224	1.0903	2.7612	5.3678	4.4644	2.4526	5.1278	4.3890	3.8417		1.7655	1.7578	2.5684	3.7667	3.1019
H14	3.4599	2.7257	2.1710	3.3794	1.0896	3.4624	4.2710	3.6600	2.5010	4.1715	4.0552	2.9808	1.7655		1.7653	3.7667	4.3106	3.7522
H15	4.0236	2.8179	2.1721	2.8519	1.0897	2.7496	4.7814	4.5119	3.0533	3.8562	3.1185	2.2945	1.7578	1.7653		3.1019	3.7522	2.5433
H16	4.3939	3.4474	2.1636	4.1224	2.7612	1.0903	5.3678	4.4644	2.4526	5.1278	3.8417	4.3890	2.5684	3.7667	3.1019		1.7655	1.7578
H17	3.4599	2.7257	2.1710	3.3794	3.4624	1.0896	4.2710	3.6600	2.5010	4.1715	2.9808	4.0552	3.7667	4.3106	3.7522	1.7655		1.7653
H18	4.0236	2.8179	2.1721	2.8519	2.7496	1.0897	4.7814	4.5119	3.0533	3.8562	2.2945	3.1185	3.1019	3.7522	2.5433	1.7578	1.7653

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	120.997	C1	C2	C4	121.304
C2	C1	H7	121.652	C2	C1	H8	121.413
C2	C3	C5	111.441	C2	C3	C6	111.441
C2	C3	H9	107.189	C2	C4	H10	110.902
C2	C4	H11	111.404	C2	C4	H12	111.404
C3	C2	C4	117.699	C3	C5	H13	110.496
C3	C5	H14	111.134	C3	C5	H15	111.215
C3	C6	H16	110.496	C3	C6	H17	111.134
C3	C6	H18	111.215	C5	C3	C6	110.414
C5	C3	H9	108.093	C6	C3	H9	108.093
H7	C1	H8	116.935	H10	C4	H11	107.942
H10	C4	H12	107.942	H11	C4	H12	107.067
H13	C5	H14	108.176	H13	C5	H15	107.484
H14	C5	H15	108.200	H16	C6	H17	108.176
H16	C6	H18	107.484	H17	C6	H18	108.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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