CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-233.393911
Energy at 298.15K	-233.406434
HF Energy	-232.883968
Nuclear repulsion energy	243.085432

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3066	19.63
2	A'	3222	2998	10.26
3	A'	3205	2982	40.92
4	A'	3197	2975	12.65
5	A'	3193	2971	60.25
6	A'	3135	2918	8.61
7	A'	3129	2911	19.69
8	A'	3127	2909	8.96
9	A'	1790	1666	8.12
10	A'	1632	1518	6.12
11	A'	1630	1517	10.83
12	A'	1620	1507	9.23
13	A'	1564	1455	0.45
14	A'	1529	1423	6.65
15	A'	1519	1413	9.31
16	A'	1431	1332	2.95
17	A'	1364	1270	0.60
18	A'	1268	1180	3.25
19	A'	1189	1106	13.58
20	A'	1090	1014	1.45
21	A'	999	929	0.28
22	A'	916	853	1.21
23	A'	738	687	0.95
24	A'	539	502	1.70
25	A'	468	435	0.38
26	A'	346	322	0.28
27	A'	296	275	0.23
28	A'	266	248	0.15
29	A"	3199	2977	4.39
30	A"	3190	2969	21.71
31	A"	3183	2961	14.20
32	A"	3125	2908	19.38
33	A"	1625	1512	0.53
34	A"	1613	1501	0.98
35	A"	1605	1494	9.41
36	A"	1507	1402	6.99
37	A"	1431	1331	1.11
38	A"	1186	1103	1.36
39	A"	1144	1064	3.58
40	A"	1020	949	2.80
41	A"	1004	935	45.16
42	A"	995	926	2.18
43	A"	779	725	0.71
44	A"	580	540	9.06
45	A"	283	263	0.12
46	A"	225	209	0.58
47	A"	164	152	0.21
48	A"	25	23	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37788.7 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 35162.4 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 CID/3-21G*

A	B	C
0.14638	0.08283	0.08204

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-1.070	0.000
C2	-0.488	-0.668	0.000
C3	-0.128	0.817	0.000
C4	0.662	-1.666	0.000
C5	0.662	1.211	1.272
C6	0.662	1.211	-1.272
H7	-2.026	-2.118	0.000
H8	-2.579	-0.366	0.000
H9	-1.068	1.376	0.000
H10	0.276	-2.687	0.000
H11	1.291	-1.539	-0.883
H12	1.291	-1.539	0.883
H13	0.824	2.290	1.293
H14	0.110	0.923	2.169
H15	1.636	0.720	1.288
H16	0.824	2.290	-1.293
H17	0.110	0.923	-2.169
H18	1.636	0.720	-1.288

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3306	2.4919	2.4903	3.5586	3.5586	1.0824	1.0825	2.5411	2.5973	3.2069	3.2069	4.4292	3.4866	4.0457	4.4292	3.4866	4.0457
C2	1.3306		1.5275	1.5227	2.5430	2.5430	2.1140	2.1125	2.1248	2.1589	2.1685	2.1685	3.4845	2.7550	2.8449	3.4845	2.7550	2.8449
C3	2.4919	1.5275		2.6059	1.5482	1.5482	3.4949	2.7208	1.0937	3.5270	2.8885	2.8885	2.1794	2.1843	2.1863	2.1794	2.1843	2.1863
C4	2.4903	1.5227	2.6059		3.1456	3.1456	2.7250	3.4915	3.5000	1.0907	1.0919	1.0919	4.1659	3.4222	2.8813	4.1659	3.4222	2.8813
C5	3.5586	2.5430	1.5482	3.1456		2.5442	4.4631	3.8212	2.1534	4.1178	3.5497	2.8472	1.0921	1.0913	1.0911	2.7881	3.4965	2.7824
C6	3.5586	2.5430	1.5482	3.1456	2.5442		4.4631	3.8212	2.1534	4.1178	2.8472	3.5497	2.7881	3.4965	2.7824	1.0921	1.0913	1.0911
H7	1.0824	2.1140	3.4949	2.7250	4.4631	4.4631		1.8375	3.6233	2.3712	3.4806	3.4806	5.4060	4.3025	4.8083	5.4060	4.3025	4.8083
H8	1.0825	2.1125	2.7208	3.4915	3.8212	3.8212	1.8375		2.3058	3.6794	4.1386	4.1386	4.5058	3.6867	4.5386	4.5058	3.6867	4.5386
H9	2.5411	2.1248	1.0937	3.5000	2.1534	2.1534	3.6233	2.3058		4.2799	3.8527	3.8527	2.4670	2.5093	3.0661	2.4670	2.5093	3.0661
H10	2.5973	2.1589	3.5270	1.0907	4.1178	4.1178	2.3712	3.6794	4.2799		1.7683	1.7683	5.1715	4.2143	3.8875	5.1715	4.2143	3.8875
H11	3.2069	2.1685	2.8885	1.0919	3.5497	2.8472	3.4806	4.1386	3.8527	1.7683		1.7664	4.4293	4.0949	3.1517	3.8794	3.0178	2.3206
H12	3.2069	2.1685	2.8885	1.0919	2.8472	3.5497	3.4806	4.1386	3.8527	1.7683	1.7664		3.8794	3.0178	2.3206	4.4293	4.0949	3.1517
H13	4.4292	3.4845	2.1794	4.1659	1.0921	2.7881	5.4060	4.5058	2.4670	5.1715	4.4293	3.8794		1.7735	1.7682	2.5867	3.7901	3.1285
H14	3.4866	2.7550	2.1843	3.4222	1.0913	3.4965	4.3025	3.6867	2.5093	4.2143	4.0949	3.0178	1.7735		1.7738	3.7901	4.3373	3.7836
H15	4.0457	2.8449	2.1863	2.8813	1.0911	2.7824	4.8083	4.5386	3.0661	3.8875	3.1517	2.3206	1.7682	1.7738		3.1285	3.7836	2.5751
H16	4.4292	3.4845	2.1794	4.1659	2.7881	1.0921	5.4060	4.5058	2.4670	5.1715	3.8794	4.4293	2.5867	3.7901	3.1285		1.7735	1.7682
H17	3.4866	2.7550	2.1843	3.4222	3.4965	1.0913	4.3025	3.6867	2.5093	4.2143	3.0178	4.0949	3.7901	4.3373	3.7836	1.7735		1.7738
H18	4.0457	2.8449	2.1863	2.8813	2.7824	1.0911	4.8083	4.5386	3.0661	3.8875	2.3206	3.1517	3.1285	3.7836	2.5751	1.7682	1.7738

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	121.200	C1	C2	C4	121.423
C2	C1	H7	122.002	C2	C1	H8	121.848
C2	C3	C5	111.541	C2	C3	C6	111.541
C2	C3	H9	107.151	C2	C4	H10	110.304
C2	C4	H11	111.001	C2	C4	H12	111.001
C3	C2	C4	117.377	C3	C5	H13	110.062
C3	C5	H14	110.499	C3	C5	H15	110.667
C3	C6	H16	110.062	C3	C6	H17	110.499
C3	C6	H18	110.667	C5	C3	C6	110.501
C5	C3	H9	107.958	C6	C3	H9	107.958
H7	C1	H8	116.150	H10	C4	H11	108.228
H10	C4	H12	108.228	H11	C4	H12	107.973
H13	C5	H14	108.639	H13	C5	H15	108.172
H14	C5	H15	108.739	H16	C6	H17	108.639
H16	C6	H18	108.172	H17	C6	H18	108.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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