CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-235.119514
Energy at 298.15K
HF Energy	-234.216910
Nuclear repulsion energy	243.066559

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3081	22.67
2	A'	3136	3002	13.56
3	A'	3122	2989	28.39
4	A'	3113	2981	34.78
5	A'	3107	2974	79.21
6	A'	3041	2911	5.50
7	A'	3037	2907	34.47
8	A'	3033	2904	12.67
9	A'	1724	1651	12.56
10	A'	1541	1475	4.97
11	A'	1538	1473	12.85
12	A'	1524	1459	12.45
13	A'	1473	1411	2.72
14	A'	1455	1393	6.89
15	A'	1445	1383	7.19
16	A'	1367	1309	2.67
17	A'	1335	1278	0.24
18	A'	1215	1164	1.98
19	A'	1127	1079	8.93
20	A'	1022	978	1.23
21	A'	988	946	0.31
22	A'	922	883	1.19
23	A'	744	712	0.82
24	A'	528	506	0.94
25	A'	448	429	0.77
26	A'	336	322	0.15
27	A'	287	274	0.25
28	A'	263	251	0.17
29	A"	3111	2979	10.51
30	A"	3104	2972	14.21
31	A"	3095	2963	21.74
32	A"	3031	2901	25.47
33	A"	1530	1465	0.29
34	A"	1517	1452	3.21
35	A"	1509	1445	9.33
36	A"	1433	1372	9.24
37	A"	1372	1314	1.05
38	A"	1152	1103	3.22
39	A"	1076	1030	0.00
40	A"	984	942	0.10
41	A"	941	901	0.71
42	A"	882	844	45.11
43	A"	739	708	0.72
44	A"	553	529	8.30
45	A"	274	262	0.07
46	A"	208	199	0.48
47	A"	160	154	0.14
48	A"	20i	19i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36369.1 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 34819.8 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 QCISD/6-311G*

A	B	C
0.14686	0.08292	0.08196

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	-1.823	0.000
C2	-0.064	-0.819	0.000
C3	-0.521	0.633	0.000
C4	1.425	-1.091	0.000
C5	-0.064	1.377	1.265
C6	-0.064	1.377	-1.265
H7	-0.647	-2.867	0.000
H8	-2.028	-1.632	0.000
H9	-1.621	0.621	0.000
H10	1.625	-2.168	0.000
H11	1.912	-0.658	-0.883
H12	1.912	-0.658	0.883
H13	-0.508	2.380	1.300
H14	-0.366	0.838	2.171
H15	1.026	1.500	1.287
H16	-0.508	2.380	-1.300
H17	-0.366	0.838	-2.171
H18	1.026	1.500	-1.287

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3426	2.4935	2.4908	3.5545	3.5545	1.0890	1.0890	2.5320	2.6043	3.2188	3.2188	4.4221	3.4841	4.0770	4.4221	3.4841	4.0770
C2	1.3426		1.5222	1.5135	2.5347	2.5347	2.1287	2.1260	2.1207	2.1614	2.1699	2.1699	3.4821	2.7478	2.8673	3.4821	2.7478	2.8673
C3	2.4935	1.5222		2.5997	1.5371	1.5371	3.5017	2.7208	1.1000	3.5283	2.8917	2.8917	2.1782	2.1858	2.1911	2.1782	2.1858	2.1911
C4	2.4908	1.5135	2.5997		3.1480	3.1480	2.7284	3.4954	3.4939	1.0951	1.0975	1.0975	4.1807	3.4122	2.9202	4.1807	3.4122	2.9202
C5	3.5545	2.5347	1.5371	3.1480		2.5295	4.4666	3.8100	2.1438	4.1256	3.5576	2.8617	1.0975	1.0967	1.0971	2.7897	3.4906	2.7775
C6	3.5545	2.5347	1.5371	3.1480	2.5295		4.4666	3.8100	2.1438	4.1256	2.8617	3.5576	2.7897	3.4906	2.7775	1.0975	1.0967	1.0971
H7	1.0890	2.1287	3.5017	2.7284	4.4666	4.4666		1.8527	3.6209	2.3770	3.4935	3.4935	5.4075	4.3030	4.8496	5.4075	4.3030	4.8496
H8	1.0890	2.1260	2.7208	3.4954	3.8100	3.8100	1.8527		2.2895	3.6926	4.1537	4.1537	4.4836	3.6847	4.5601	4.4836	3.6847	4.5601
H9	2.5320	2.1207	1.1000	3.4939	2.1438	2.1438	3.6209	2.2895		4.2793	3.8590	3.8590	2.4547	2.5165	3.0716	2.4547	2.5165	3.0716
H10	2.6043	2.1614	3.5283	1.0951	4.1256	4.1256	2.3770	3.6926	4.2793		1.7727	1.7727	5.1891	4.2088	3.9326	5.1891	4.2088	3.9326
H11	3.2188	2.1699	2.8917	1.0975	3.5576	2.8617	3.4935	4.1537	3.8590	1.7727		1.7659	4.4553	4.0928	3.1853	3.9061	3.0141	2.3667
H12	3.2188	2.1699	2.8917	1.0975	2.8617	3.5576	3.4935	4.1537	3.8590	1.7727	1.7659		3.9061	3.0141	2.3667	4.4553	4.0928	3.1853
H13	4.4221	3.4821	2.1782	4.1807	1.0975	2.7897	5.4075	4.4836	2.4547	5.1891	4.4553	3.9061		1.7764	1.7689	2.6005	3.8007	3.1341
H14	3.4841	2.7478	2.1858	3.4122	1.0967	3.4906	4.3030	3.6847	2.5165	4.2088	4.0928	3.0141	1.7764		1.7769	3.8007	4.3413	3.7856
H15	4.0770	2.8673	2.1911	2.9202	1.0971	2.7775	4.8496	4.5601	3.0716	3.9326	3.1853	2.3667	1.7689	1.7769		3.1341	3.7856	2.5738
H16	4.4221	3.4821	2.1782	4.1807	2.7897	1.0975	5.4075	4.4836	2.4547	5.1891	3.9061	4.4553	2.6005	3.8007	3.1341		1.7764	1.7689
H17	3.4841	2.7478	2.1858	3.4122	3.4906	1.0967	4.3030	3.6847	2.5165	4.2088	3.0141	4.0928	3.8007	4.3413	3.7856	1.7764		1.7769
H18	4.0770	2.8673	2.1911	2.9202	2.7775	1.0971	4.8496	4.5601	3.0716	3.9326	2.3667	3.1853	3.1341	3.7856	2.5738	1.7689	1.7769

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	120.883	C1	C2	C4	121.297
C2	C1	H7	121.848	C2	C1	H8	121.587
C2	C3	C5	111.887	C2	C3	C6	111.887
C2	C3	H9	106.842	C2	C4	H10	110.886
C2	C4	H11	111.426	C2	C4	H12	111.426
C3	C2	C4	117.820	C3	C5	H13	110.427
C3	C5	H14	111.074	C3	C5	H15	111.468
C3	C6	H16	110.427	C3	C6	H17	111.074
C3	C6	H18	111.468	C5	C3	C6	110.734
C5	C3	H9	107.612	C6	C3	H9	107.612
H7	C1	H8	116.566	H10	C4	H11	107.896
H10	C4	H12	107.896	H11	C4	H12	107.127
H13	C5	H14	108.118	H13	C5	H15	107.423
H14	C5	H15	108.188	H16	C6	H17	108.118
H16	C6	H18	107.423	H17	C6	H18	108.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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