CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2	¹A

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.262023
Energy at 298.15K	-234.274083
HF Energy	-234.262023
Nuclear repulsion energy	242.399430

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	2981	0.00
2	A	3177	2874	0.00
3	A	3152	2851	0.00
4	A	1881	1702	0.00
5	A	1630	1474	0.00
6	A	1591	1439	0.00
7	A	1554	1406	0.00
8	A	1145	1036	0.00
9	A	1108	1002	0.00
10	A	721	652	0.00
11	A	440	398	0.00
12	A	171	154	0.00
13	A	96	87	0.00
14	B₁	3264	2952	32.54
15	B₁	3178	2874	11.67
16	B₁	3148	2848	178.19
17	B₁	1613	1459	4.69
18	B₁	1601	1448	0.63
19	B₁	1533	1386	0.34
20	B₁	1289	1166	23.42
21	B₁	1038	939	2.17
22	B₁	946	856	0.07
23	B₁	440	398	0.93
24	B₁	123	111	0.11
25	B₂	3295	2980	84.48
26	B₂	3182	2879	1.37
27	B₂	3143	2844	26.94
28	B₂	1630	1474	4.92
29	B₂	1606	1453	4.92
30	B₂	1537	1391	2.70
31	B₂	1232	1115	4.75
32	B₂	1203	1088	0.01
33	B₂	1056	955	0.93
34	B₂	575	520	0.03
35	B₂	363	328	0.03
36	B₂	148	134	0.02
37	B₃	3261	2950	4.15
38	B₃	3182	2878	133.70
39	B₃	3142	2842	3.20
40	B₃	1619	1465	22.29
41	B₃	1596	1444	2.30
42	B₃	1535	1389	0.00
43	B₃	1373	1242	0.09
44	B₃	1198	1084	1.43
45	B₃	1024	926	0.00
46	B₃	523	473	0.01
47	B₃	365	330	7.15
48	B₃	137	124	1.13

Unscaled Zero Point Vibrational Energy (zpe) 38027.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34399.7 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 HF/daug-cc-pVTZ

A	B	C
0.15006	0.09983	0.06270

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	0.000	-0.663
C3	-0.023	1.247	1.518
C4	0.023	-1.247	1.518
C5	-0.023	-1.247	-1.518
C6	0.023	1.247	-1.518
H7	-0.216	2.154	0.970
H8	0.216	-2.154	0.970
H9	-0.216	-2.154	-0.970
H10	0.216	2.154	-0.970
H11	-0.793	1.154	2.277
H12	0.920	1.364	2.044
H13	0.793	-1.154	2.277
H14	-0.920	-1.364	2.044
H15	-0.793	-1.154	-2.277
H16	0.920	-1.364	-2.044
H17	0.793	1.154	-2.277
H18	-0.920	1.364	-2.044

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3269	1.5115	1.5115	2.5126	2.5126	2.1862	2.1862	2.7120	2.7120	2.1367	2.1483	2.1367	2.1483	3.2572	3.1687	3.2572	3.1687
C2	1.3269		2.5126	2.5126	1.5115	1.5115	2.7120	2.7120	2.1862	2.1862	3.2572	3.1687	3.2572	3.1687	2.1367	2.1483	2.1367	2.1483
C3	1.5115	2.5126		2.4938	3.9284	3.0360	1.0770	3.4525	4.2180	2.6592	1.0858	1.0865	2.6468	2.8107	4.5564	4.5162	3.8831	3.6755
C4	1.5115	2.5126	2.4938		3.0360	3.9284	3.4525	1.0770	2.6592	4.2180	2.6468	2.8107	1.0858	1.0865	3.8831	3.6755	4.5564	4.5162
C5	2.5126	1.5115	3.9284	3.0360		2.4938	4.2180	2.6592	1.0770	3.4525	4.5564	4.5162	3.8831	3.6755	1.0858	1.0865	2.6468	2.8107
C6	2.5126	1.5115	3.0360	3.9284	2.4938		2.6592	4.2180	3.4525	1.0770	3.8831	3.6755	4.5564	4.5162	2.6468	2.8107	1.0858	1.0865
H7	2.1862	2.7120	1.0770	3.4525	4.2180	2.6592		4.3292	4.7245	1.9884	1.7438	1.7519	3.6971	3.7451	4.6714	4.7704	3.5449	3.1950
H8	2.1862	2.7120	3.4525	1.0770	2.6592	4.2180	4.3292		1.9884	4.7245	3.6971	3.7451	1.7438	1.7519	3.5449	3.1950	4.6714	4.7704
H9	2.7120	2.1862	4.2180	2.6592	1.0770	3.4525	4.7245	1.9884		4.3292	4.6714	4.7704	3.5449	3.1950	1.7438	1.7519	3.6971	3.7451
H10	2.7120	2.1862	2.6592	4.2180	3.4525	1.0770	1.9884	4.7245	4.3292		3.5449	3.1950	4.6714	4.7704	3.6971	3.7451	1.7438	1.7519
H11	2.1367	3.2572	1.0858	2.6468	4.5564	3.8831	1.7438	3.6971	4.6714	3.5449		1.7420	2.8005	2.5321	5.1061	5.2873	4.8231	4.3288
H12	2.1483	3.1687	1.0865	2.8107	4.5162	3.6755	1.7519	3.7451	4.7704	3.1950	1.7420		2.5321	3.2913	5.2873	4.9156	4.3288	4.4841
H13	2.1367	3.2572	2.6468	1.0858	3.8831	4.5564	3.6971	1.7438	3.5449	4.6714	2.8005	2.5321		1.7420	4.8231	4.3288	5.1061	5.2873
H14	2.1483	3.1687	2.8107	1.0865	3.6755	4.5162	3.7451	1.7519	3.1950	4.7704	2.5321	3.2913	1.7420		4.3288	4.4841	5.2873	4.9156
H15	3.2572	2.1367	4.5564	3.8831	1.0858	2.6468	4.6714	3.5449	1.7438	3.6971	5.1061	5.2873	4.8231	4.3288		1.7420	2.8005	2.5321
H16	3.1687	2.1483	4.5162	3.6755	1.0865	2.8107	4.7704	3.1950	1.7519	3.7451	5.2873	4.9156	4.3288	4.4841	1.7420		2.5321	3.2913
H17	3.2572	2.1367	3.8831	4.5564	2.6468	1.0858	3.5449	4.6714	3.6971	1.7438	4.8231	4.3288	5.1061	5.2873	2.8005	2.5321		1.7420
H18	3.1687	2.1483	3.6755	4.5162	2.8107	1.0865	3.1950	4.7704	3.7451	1.7519	4.3288	4.4841	5.2873	4.9156	2.5321	3.2913	1.7420

picture of 2,3-dimethyl-but-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	124.419	C1	C2	C6	124.419
C1	C3	H7	114.205	C1	C3	H11	109.611
C1	C3	H12	110.491	C1	C4	H8	114.205
C1	C4	H13	109.611	C1	C4	H14	110.491
C2	C1	C3	124.419	C2	C1	C4	124.419
C2	C5	H9	114.205	C2	C5	H15	109.611
C2	C5	H16	110.491	C2	C6	H10	114.205
C2	C6	H17	109.611	C2	C6	H18	110.491
C3	C1	C4	111.162	C5	C2	C6	111.162
H7	C3	H11	107.459	H7	C3	H12	108.136
H8	C4	H13	107.459	H8	C4	H14	108.136
H9	C5	H15	107.459	H9	C5	H16	108.136
H10	C6	H17	107.459	H10	C6	H18	108.136
H11	C3	H12	106.622	H13	C4	H14	106.622
H15	C5	H16	106.622	H17	C6	H18	106.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.402
2	C	1.402
3	C	-1.418
4	C	-1.418
5	C	-1.418
6	C	-1.418
7	H	0.266
8	H	0.266
9	H	0.266
10	H	0.266
11	H	0.101
12	H	0.350
13	H	0.101
14	H	0.350
15	H	0.101
16	H	0.350
17	H	0.101
18	H	0.350

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.065	0.000	0.000
y	0.000	-39.764	0.000
z	0.000	0.000	-39.424

Traceless
	x	y	z
x	-1.471	0.000	0.000
y	0.000	0.480	0.000
z	0.000	0.000	0.991

Polar
3z²-r²	1.981
x²-y²	-1.301
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.406	0.000	0.000
y	0.000	10.538	0.000
z	0.000	0.000	13.741

<r²> (average value of r²) Å²

<r²>	201.575
(<r²>)^1/2	14.198

All results from a given calculation for C₆H₁₂ (2,3-dimethyl-but-2-ene)

using model chemistry: HF/daug-cc-pVTZ

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-dimethyl-but-2-ene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethyl-but-2-ene)