CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-235.032315
Energy at 298.15K	-235.044632
HF Energy	-234.175198
Nuclear repulsion energy	243.147358

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3089	21.60
2	A'	3167	3016	11.35
3	A'	3148	2998	28.50
4	A'	3141	2991	27.65
5	A'	3135	2986	73.42
6	A'	3065	2919	21.93
7	A'	3060	2914	9.81
8	A'	3050	2905	19.65
9	A'	1748	1664	8.63
10	A'	1560	1486	5.04
11	A'	1557	1483	8.70
12	A'	1546	1472	8.35
13	A'	1496	1425	2.22
14	A'	1470	1400	3.77
15	A'	1461	1392	6.00
16	A'	1385	1319	3.22
17	A'	1350	1286	0.41
18	A'	1228	1169	2.09
19	A'	1140	1085	9.46
20	A'	1034	984	1.20
21	A'	997	950	0.28
22	A'	928	884	1.16
23	A'	749	713	0.86
24	A'	532	506	1.02
25	A'	450	429	0.79
26	A'	338	322	0.18
27	A'	287	274	0.25
28	A'	265	252	0.17
29	A"	3139	2990	11.41
30	A"	3132	2983	10.99
31	A"	3122	2973	23.34
32	A"	3058	2912	23.03
33	A"	1551	1477	0.21
34	A"	1539	1465	1.04
35	A"	1530	1457	7.80
36	A"	1449	1380	5.61
37	A"	1389	1323	1.41
38	A"	1165	1109	2.18
39	A"	1093	1041	0.18
40	A"	994	947	0.13
41	A"	952	906	0.97
42	A"	913	870	40.23
43	A"	747	712	0.47
44	A"	556	529	5.96
45	A"	274	261	0.03
46	A"	215	205	0.29
47	A"	165	157	0.14
48	A"	19	18	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36765.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35011.7 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/6-31G*

A	B	C
0.14711	0.08294	0.08198

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.819	0.000
C2	-0.063	-0.818	0.000
C3	-0.518	0.633	0.000
C4	1.423	-1.096	0.000
C5	-0.063	1.378	1.264
C6	-0.063	1.378	-1.264
H7	-0.651	-2.864	0.000
H8	-2.029	-1.629	0.000
H9	-1.619	0.622	0.000
H10	1.616	-2.175	0.000
H11	1.913	-0.665	-0.883
H12	1.913	-0.665	0.883
H13	-0.494	2.388	1.289
H14	-0.381	0.847	2.170
H15	1.029	1.484	1.294
H16	-0.494	2.388	-1.289
H17	-0.381	0.847	-2.170
H18	1.029	1.484	-1.294

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3418	2.4908	2.4874	3.5519	3.5519	1.0893	1.0892	2.5291	2.5977	3.2168	3.2168	4.4238	3.4851	4.0652	4.4238	3.4851	4.0652
C2	1.3418		1.5207	1.5120	2.5337	2.5337	2.1288	2.1270	2.1199	2.1590	2.1700	2.1700	3.4819	2.7533	2.8576	3.4819	2.7533	2.8576
C3	2.4908	1.5207		2.5996	1.5360	1.5360	3.4997	2.7205	1.1006	3.5270	2.8942	2.8942	2.1774	2.1847	2.1891	2.1774	2.1847	2.1891
C4	2.4874	1.5120	2.5996		3.1506	3.1506	2.7253	3.4935	3.4936	1.0959	1.0981	1.0981	4.1800	3.4257	2.9129	4.1800	3.4257	2.9129
C5	3.5519	2.5337	1.5360	3.1506		2.5274	4.4653	3.8088	2.1422	4.1279	3.5622	2.8678	1.0980	1.0973	1.0977	2.7789	3.4889	2.7828
C6	3.5519	2.5337	1.5360	3.1506	2.5274		4.4653	3.8088	2.1422	4.1279	2.8678	3.5622	2.7789	3.4889	2.7828	1.0980	1.0973	1.0977
H7	1.0893	2.1288	3.4997	2.7253	4.4653	4.4653		1.8511	3.6182	2.3694	3.4912	3.4912	5.4099	4.3072	4.8375	5.4099	4.3072	4.8375
H8	1.0892	2.1270	2.7205	3.4935	3.8088	3.8088	1.8511		2.2884	3.6863	4.1537	4.1537	4.4893	3.6820	4.5519	4.4893	3.6820	4.5519
H9	2.5291	2.1199	1.1006	3.4936	2.1422	2.1422	3.6182	2.2884		4.2765	3.8615	3.8615	2.4585	2.5084	3.0705	2.4585	2.5084	3.0705
H10	2.5977	2.1590	3.5270	1.0959	4.1279	4.1279	2.3694	3.6863	4.2765		1.7740	1.7740	5.1894	4.2219	3.9248	5.1894	4.2219	3.9248
H11	3.2168	2.1700	2.8942	1.0981	3.5622	2.8678	3.4912	4.1537	3.8615	1.7740		1.7666	4.4534	4.1071	3.1842	3.9087	3.0334	2.3597
H12	3.2168	2.1700	2.8942	1.0981	2.8678	3.5622	3.4912	4.1537	3.8615	1.7740	1.7666		3.9087	3.0334	2.3597	4.4534	4.1071	3.1842
H13	4.4238	3.4819	2.1774	4.1800	1.0980	2.7789	5.4099	4.4893	2.4585	5.1894	4.4534	3.9087		1.7783	1.7710	2.5784	3.7884	3.1318
H14	3.4851	2.7533	2.1847	3.4257	1.0973	3.4889	4.3072	3.6820	2.5084	4.2219	4.1071	3.0334	1.7783		1.7778	3.7884	4.3397	3.7933
H15	4.0652	2.8576	2.1891	2.9129	1.0977	2.7828	4.8375	4.5519	3.0705	3.9248	3.1842	2.3597	1.7710	1.7778		3.1318	3.7933	2.5874
H16	4.4238	3.4819	2.1774	4.1800	2.7789	1.0980	5.4099	4.4893	2.4585	5.1894	3.9087	4.4534	2.5784	3.7884	3.1318		1.7783	1.7710
H17	3.4851	2.7533	2.1847	3.4257	3.4889	1.0973	4.3072	3.6820	2.5084	4.2219	3.0334	4.1071	3.7884	4.3397	3.7933	1.7783		1.7778
H18	4.0652	2.8576	2.1891	2.9129	2.7828	1.0977	4.8375	4.5519	3.0705	3.9248	2.3597	3.1842	3.1318	3.7933	2.5874	1.7710	1.7778

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	120.820	C1	C2	C4	121.174
C2	C1	H7	121.904	C2	C1	H8	121.736
C2	C3	C5	111.972	C2	C3	C6	111.972
C2	C3	H9	106.845	C2	C4	H10	110.745
C2	C4	H11	111.497	C2	C4	H12	111.497
C3	C2	C4	118.006	C3	C5	H13	110.411
C3	C5	H14	111.024	C3	C5	H15	111.354
C3	C6	H16	110.411	C3	C6	H17	111.024
C3	C6	H18	111.354	C5	C3	C6	110.716
C5	C3	H9	107.528	C6	C3	H9	107.528
H7	C1	H8	116.360	H10	C4	H11	107.911
H10	C4	H12	107.911	H11	C4	H12	107.099
H13	C5	H14	108.204	H13	C5	H15	107.533
H14	C5	H15	108.181	H16	C6	H17	108.204
H16	C6	H18	107.533	H17	C6	H18	108.181

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/6-31G*

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/6-31G*

States and conformations

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