CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-234.218743
Energy at 298.15K	-234.231465
HF Energy	-234.218743
Nuclear repulsion energy	244.173483

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3042	33.57
2	A'	3290	2975	21.11
3	A'	3259	2948	39.53
4	A'	3246	2936	90.62
5	A'	3239	2929	112.74
6	A'	3192	2887	5.68
7	A'	3185	2880	41.53
8	A'	3179	2875	18.71
9	A'	1854	1677	21.84
10	A'	1647	1489	5.44
11	A'	1642	1485	7.77
12	A'	1631	1475	12.10
13	A'	1587	1435	1.80
14	A'	1558	1409	2.25
15	A'	1549	1401	4.52
16	A'	1466	1326	7.04
17	A'	1419	1283	0.39
18	A'	1293	1169	3.06
19	A'	1210	1094	7.52
20	A'	1100	994	0.74
21	A'	1041	942	0.22
22	A'	958	867	0.72
23	A'	772	698	0.59
24	A'	557	504	0.74
25	A'	481	435	1.17
26	A'	356	322	0.13
27	A'	298	269	0.46
28	A'	276	249	0.08
29	A"	3242	2932	6.73
30	A"	3235	2925	52.94
31	A"	3225	2916	21.34
32	A"	3175	2871	35.44
33	A"	1635	1478	0.44
34	A"	1622	1467	1.11
35	A"	1616	1461	8.51
36	A"	1536	1389	4.58
37	A"	1468	1328	1.65
38	A"	1219	1102	3.97
39	A"	1161	1050	0.43
40	A"	1037	938	23.38
41	A"	1035	936	29.09
42	A"	1005	909	0.50
43	A"	805	728	0.86
44	A"	601	544	9.59
45	A"	283	256	0.11
46	A"	231	209	0.48
47	A"	177	160	0.09
48	A"	40	36	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38494.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34814.5 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/6-311G*

A	B	C
0.14828	0.08309	0.08239

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.804	0.000
C2	-0.065	-0.821	0.000
C3	-0.515	0.632	0.000
C4	1.418	-1.110	0.000
C5	-0.065	1.379	1.263
C6	-0.065	1.379	-1.263
H7	-0.649	-2.838	0.000
H8	-2.008	-1.614	0.000
H9	-1.601	0.622	0.000
H10	1.607	-2.176	0.000
H11	1.906	-0.687	-0.873
H12	1.906	-0.687	0.873
H13	-0.500	2.373	1.290
H14	-0.376	0.855	2.161
H15	1.013	1.499	1.301
H16	-0.500	2.373	-1.290
H17	-0.376	0.855	-2.161
H18	1.013	1.499	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3215	2.4741	2.4664	3.5365	3.5365	1.0767	1.0767	2.5124	2.5819	3.1866	3.1866	4.3943	3.4741	4.0558	4.3943	3.4741	4.0558
C2	1.3215		1.5213	1.5106	2.5370	2.5370	2.1000	2.0992	2.1079	2.1511	2.1591	2.1591	3.4723	2.7527	2.8703	3.4723	2.7527	2.8703
C3	2.4741	1.5213		2.6017	1.5348	1.5348	3.4728	2.6975	1.0859	3.5188	2.8913	2.8913	2.1667	2.1767	2.1862	2.1667	2.1767	2.1862
C4	2.4664	1.5106	2.6017		3.1602	3.1602	2.6952	3.4635	3.4803	1.0826	1.0853	1.0853	4.1799	3.4275	2.9430	4.1799	3.4275	2.9430
C5	3.5365	2.5370	1.5348	3.1602		2.5257	4.4410	3.7859	2.1275	4.1260	3.5655	2.8815	1.0855	1.0848	1.0851	2.7735	3.4772	2.7841
C6	3.5365	2.5370	1.5348	3.1602	2.5257		4.4410	3.7859	2.1275	4.1260	2.8815	3.5655	2.7735	3.4772	2.7841	1.0855	1.0848	1.0851
H7	1.0767	2.1000	3.4728	2.6952	4.4410	4.4410		1.8289	3.5890	2.3513	3.4521	3.4521	5.3705	4.2882	4.8237	5.3705	4.2882	4.8237
H8	1.0767	2.0992	2.6975	3.4635	3.7859	3.7859	1.8289		2.2736	3.6582	4.1158	4.1158	4.4537	3.6654	4.5293	4.4537	3.6654	4.5293
H9	2.5124	2.1079	1.0859	3.4803	2.1275	2.1275	3.5890	2.2736		4.2562	3.8432	3.8432	2.4368	2.4947	3.0485	2.4368	2.4947	3.0485
H10	2.5819	2.1511	3.5188	1.0826	4.1260	4.1260	2.3513	3.6582	4.2562		1.7513	1.7513	5.1761	4.2173	3.9430	5.1761	4.2173	3.9430
H11	3.1866	2.1591	2.8913	1.0853	3.5655	2.8815	3.4521	4.1158	3.8432	1.7513		1.7460	4.4530	4.0971	3.2098	3.9149	3.0400	2.3997
H12	3.1866	2.1591	2.8913	1.0853	2.8815	3.5655	3.4521	4.1158	3.8432	1.7513	1.7460		3.9149	3.0400	2.3997	4.4530	4.0971	3.2098
H13	4.3943	3.4723	2.1667	4.1799	1.0855	2.7735	5.3705	4.4537	2.4368	5.1761	4.4530	3.9149		1.7540	1.7478	2.5792	3.7712	3.1254
H14	3.4741	2.7527	2.1767	3.4275	1.0848	3.4772	4.2882	3.6654	2.4947	4.2173	4.0971	3.0400	1.7540		1.7551	3.7712	4.3213	3.7852
H15	4.0558	2.8703	2.1862	2.9430	1.0851	2.7841	4.8237	4.5293	3.0485	3.9430	3.2098	2.3997	1.7478	1.7551		3.1254	3.7852	2.6028
H16	4.3943	3.4723	2.1667	4.1799	2.7735	1.0855	5.3705	4.4537	2.4368	5.1761	3.9149	4.4530	2.5792	3.7712	3.1254		1.7540	1.7478
H17	3.4741	2.7527	2.1767	3.4275	3.4772	1.0848	4.2882	3.6654	2.4947	4.2173	3.0400	4.0971	3.7712	4.3213	3.7852	1.7540		1.7551
H18	4.0558	2.8703	2.1862	2.9430	2.7841	1.0851	4.8237	4.5293	3.0485	3.9430	2.3997	3.2098	3.1254	3.7852	2.6028	1.7478	1.7551

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	120.825	C1	C2	C4	120.973
C2	C1	H7	121.910	C2	C1	H8	121.828
C2	C3	C5	112.229	C2	C3	C6	112.229
C2	C3	H9	106.703	C2	C4	H10	111.016
C2	C4	H11	111.500	C2	C4	H12	111.500
C3	C2	C4	118.202	C3	C5	H13	110.387
C3	C5	H14	111.229	C3	C5	H15	111.975
C3	C6	H16	110.387	C3	C6	H17	111.229
C3	C6	H18	111.975	C5	C3	C6	110.736
C5	C3	H9	107.305	C6	C3	H9	107.305
H7	C1	H8	116.262	H10	C4	H11	107.763
H10	C4	H12	107.763	H11	C4	H12	107.098
H13	C5	H14	107.843	H13	C5	H15	107.261
H14	C5	H15	107.963	H16	C6	H17	107.843
H16	C6	H18	107.261	H17	C6	H18	107.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	0.082
3	C	-0.295
4	C	-0.659
5	C	-0.604
6	C	-0.604
7	H	0.210
8	H	0.211
9	H	0.211
10	H	0.220
11	H	0.221
12	H	0.221
13	H	0.210
14	H	0.217
15	H	0.204
16	H	0.210
17	H	0.217
18	H	0.204

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

	x	y	z	Total
	0.243	0.349	0.000	0.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.412	-0.688	0.000
y	-0.688	-40.181	0.000
z	0.000	0.000	-42.465

Traceless
	x	y	z
x	1.911	-0.688	0.000
y	-0.688	0.757	0.000
z	0.000	0.000	-2.669

Polar
3z²-r²	-5.338
x²-y²	0.769
xy	-0.688
xz	0.000
yz	0.000

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

	x	y	z
x	9.764	1.002	0.000
y	1.002	11.009	0.000
z	0.000	0.000	8.011

<r²> (average value of r²) Å²

<r²>	191.071
(<r²>)^1/2	13.823

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

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

States and conformations

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