CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-234.180326
Energy at 298.15K	-234.192705
HF Energy	-233.992745
Nuclear repulsion energy	242.847641

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 B2PLYP=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3244	19.30
2	A'	3166	3166	10.45
3	A'	3150	3150	37.90
4	A'	3144	3144	10.78
5	A'	3139	3139	61.35
6	A'	3075	3075	15.55
7	A'	3071	3071	11.31
8	A'	3069	3069	13.04
9	A'	1715	1715	9.12
10	A'	1596	1596	12.00
11	A'	1592	1592	5.16
12	A'	1580	1580	10.52
13	A'	1519	1519	0.21
14	A'	1484	1484	6.13
15	A'	1472	1472	9.44
16	A'	1391	1391	3.69
17	A'	1322	1322	0.65
18	A'	1231	1231	3.49
19	A'	1157	1157	15.69
20	A'	1060	1060	1.73
21	A'	972	972	0.45
22	A'	896	896	1.47
23	A'	723	723	1.07
24	A'	525	525	1.80
25	A'	451	451	0.41
26	A'	337	337	0.30
27	A'	285	285	0.29
28	A'	265	265	0.16
29	A"	3145	3145	10.51
30	A"	3135	3135	9.15
31	A"	3123	3123	20.10
32	A"	3070	3070	18.84
33	A"	1586	1586	0.52
34	A"	1576	1576	0.85
35	A"	1566	1566	9.78
36	A"	1463	1463	6.39
37	A"	1391	1391	1.84
38	A"	1149	1149	1.42
39	A"	1111	1111	3.79
40	A"	996	996	1.02
41	A"	971	971	2.76
42	A"	948	948	46.39
43	A"	756	756	0.55
44	A"	558	558	8.50
45	A"	274	274	0.07
46	A"	219	219	0.64
47	A"	167	167	0.27
48	A"	32	32	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36932.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36932.4 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 B2PLYP=FULL/3-21G*

A	B	C
0.14625	0.08275	0.08189

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-1.073	0.000
C2	-0.486	-0.668	0.000
C3	-0.130	0.818	0.000
C4	0.662	-1.664	0.000
C5	0.662	1.211	1.271
C6	0.662	1.211	-1.271
H7	-2.028	-2.125	0.000
H8	-2.583	-0.365	0.000
H9	-1.072	1.378	0.000
H10	0.280	-2.688	0.000
H11	1.295	-1.535	-0.884
H12	1.295	-1.535	0.884
H13	0.837	2.291	1.286
H14	0.106	0.934	2.172
H15	1.634	0.708	1.290
H16	0.837	2.291	-1.286
H17	0.106	0.934	-2.172
H18	1.634	0.708	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3383	2.4972	2.4946	3.5645	3.5645	1.0847	1.0848	2.5463	2.6024	3.2145	3.2145	4.4413	3.4976	4.0452	4.4413	3.4976	4.0452
C2	1.3383		1.5273	1.5202	2.5423	2.5423	2.1212	2.1189	2.1284	2.1603	2.1687	2.1687	3.4871	2.7628	2.8374	3.4871	2.7628	2.8374
C3	2.4972	1.5273		2.6051	1.5487	1.5487	3.5011	2.7233	1.0967	3.5292	2.8885	2.8885	2.1821	2.1876	2.1880	2.1821	2.1876	2.1880
C4	2.4946	1.5202	2.6051		3.1433	3.1433	2.7291	3.4958	3.5022	1.0930	1.0948	1.0948	4.1627	3.4316	2.8699	4.1627	3.4316	2.8699
C5	3.5645	2.5423	1.5487	3.1433		2.5427	4.4695	3.8252	2.1573	4.1184	3.5472	2.8435	1.0946	1.0936	1.0937	2.7820	3.4985	2.7854
C6	3.5645	2.5423	1.5487	3.1433	2.5427		4.4695	3.8252	2.1573	4.1184	2.8435	3.5472	2.7820	3.4985	2.7854	1.0946	1.0936	1.0937
H7	1.0847	2.1212	3.5011	2.7291	4.4695	4.4695		1.8452	3.6308	2.3749	3.4882	3.4882	5.4186	4.3158	4.8057	5.4186	4.3158	4.8057
H8	1.0848	2.1189	2.7233	3.4958	3.8252	3.8252	1.8452		2.3067	3.6865	4.1456	4.1456	4.5176	3.6929	4.5384	4.5176	3.6929	4.5384
H9	2.5463	2.1284	1.0967	3.5022	2.1573	2.1573	3.6308	2.3067		4.2850	3.8560	3.8560	2.4770	2.5106	3.0720	2.4770	2.5106	3.0720
H10	2.6024	2.1603	3.5292	1.0930	4.1184	4.1184	2.3749	3.6865	4.2850		1.7727	1.7727	5.1726	4.2267	3.8771	5.1726	4.2267	3.8771
H11	3.2145	2.1687	2.8885	1.0948	3.5472	2.8435	3.4882	4.1456	3.8560	1.7727		1.7686	4.4221	4.1042	3.1423	3.8737	3.0270	2.3042
H12	3.2145	2.1687	2.8885	1.0948	2.8435	3.5472	3.4882	4.1456	3.8560	1.7727	1.7686		3.8737	3.0270	2.3042	4.4221	4.1042	3.1423
H13	4.4413	3.4871	2.1821	4.1627	1.0946	2.7820	5.4186	4.5176	2.4770	5.1726	4.4221	3.8737		1.7775	1.7718	2.5725	3.7859	3.1271
H14	3.4976	2.7628	2.1876	3.4316	1.0936	3.4985	4.3158	3.6929	2.5106	4.2267	4.1042	3.0270	1.7775		1.7776	3.7859	4.3433	3.7907
H15	4.0452	2.8374	2.1880	2.8699	1.0937	2.7854	4.8057	4.5384	3.0720	3.8771	3.1423	2.3042	1.7718	1.7776		3.1271	3.7907	2.5809
H16	4.4413	3.4871	2.1821	4.1627	2.7820	1.0946	5.4186	4.5176	2.4770	5.1726	3.8737	4.4221	2.5725	3.7859	3.1271		1.7775	1.7718
H17	3.4976	2.7628	2.1876	3.4316	3.4985	1.0936	4.3158	3.6929	2.5106	4.2267	3.0270	4.1042	3.7859	4.3433	3.7907	1.7775		1.7776
H18	4.0452	2.8374	2.1880	2.8699	2.7854	1.0937	4.8057	4.5384	3.0720	3.8771	2.3042	3.1423	3.1271	3.7907	2.5809	1.7718	1.7776

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	121.108	C1	C2	C4	121.418
C2	C1	H7	121.848	C2	C1	H8	121.617
C2	C3	C5	111.472	C2	C3	C6	111.472
C2	C3	H9	107.274	C2	C4	H10	110.448
C2	C4	H11	111.015	C2	C4	H12	111.015
C3	C2	C4	117.474	C3	C5	H13	110.093
C3	C5	H14	110.582	C3	C5	H15	110.613
C3	C6	H16	110.093	C3	C6	H17	110.582
C3	C6	H18	110.613	C5	C3	C6	110.346
C5	C3	H9	108.053	C6	C3	H9	108.053
H7	C1	H8	116.535	H10	C4	H11	108.250
H10	C4	H12	108.250	H11	C4	H12	107.750
H13	C5	H14	108.641	H13	C5	H15	108.131
H14	C5	H15	108.715	H16	C6	H17	108.641
H16	C6	H18	108.131	H17	C6	H18	108.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G*

States and conformations

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