CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-313.461442
Energy at 298.15K
HF Energy	-313.461442
Nuclear repulsion energy	436.764817

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3246	2939	0.00
2	A_1g	3192	2891	0.00
3	A_1g	1645	1489	0.00
4	A_1g	1570	1422	0.00
5	A_1g	1400	1268	0.00
6	A_1g	955	865	0.00
7	A_1g	679	615	0.00
8	A_1g	403	365	0.00
9	A_1u	3262	2954	0.00
10	A_1u	1625	1471	0.00
11	A_1u	1038	940	0.00
12	A_1u	293	265	0.00
13	A_1u	90i	82i	0.00
14	A_2g	3239	2933	0.00
15	A_2g	1594	1444	0.00
16	A_2g	1025	928	0.00
17	A_2g	167	151	0.00
18	A_2u	3238	2932	207.82
19	A_2u	3179	2879	52.32
20	A_2u	1645	1489	16.63
21	A_2u	1549	1403	16.80
22	A_2u	1311	1187	25.70
23	A_2u	846	766	1.19
24	A_2u	522	472	0.00
25	E_g	3263	2955	0.00
25	E_g	3263	2955	0.00
26	E_g	3226	2921	0.00
26	E_g	3226	2921	0.00
27	E_g	3172	2872	0.00
27	E_g	3172	2872	0.00
28	E_g	1646	1490	0.00
28	E_g	1646	1490	0.00
29	E_g	1611	1459	0.00
29	E_g	1611	1459	0.00
30	E_g	1524	1380	0.00
30	E_g	1524	1380	0.00
31	E_g	1374	1244	0.00
31	E_g	1374	1244	0.00
32	E_g	1156	1046	0.00
32	E_g	1156	1046	0.00
33	E_g	995	901	0.00
33	E_g	995	901	0.00
34	E_g	500	453	0.00
34	E_g	500	453	0.00
35	E_g	414	375	0.00
35	E_g	414	375	0.00
36	E_g	264	239	0.00
36	E_g	264	239	0.00
37	E_u	3257	2949	152.51
37	E_u	3257	2949	152.51
38	E_u	3230	2924	0.56
38	E_u	3230	2924	0.56
39	E_u	3176	2876	38.79
39	E_u	3176	2876	38.79
40	E_u	1627	1473	7.35
40	E_u	1627	1473	7.35
41	E_u	1609	1457	0.25
41	E_u	1609	1457	0.25
42	E_u	1532	1387	7.59
42	E_u	1532	1387	7.59
43	E_u	1302	1179	5.71
43	E_u	1302	1179	5.71
44	E_u	1100	996	0.62
44	E_u	1100	996	0.62
45	E_u	999	904	0.25
45	E_u	999	904	0.25
46	E_u	415	375	0.06
46	E_u	415	375	0.06
47	E_u	318	288	0.02
47	E_u	318	288	0.02
48	E_u	278	252	0.02
48	E_u	278	252	0.02

Unscaled Zero Point Vibrational Energy (zpe) 56751.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 51388.1 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/6-31G(2df,p)

A	B	C
0.07773	0.05481	0.05481

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.432	1.364
C4	-1.241	-0.716	1.364
C5	1.241	-0.716	1.364
C6	0.000	-1.432	-1.364
C7	-1.241	0.716	-1.364
C8	1.241	0.716	-1.364
H9	0.000	1.389	2.450
H10	-0.878	1.995	1.068
H11	0.878	1.995	1.068
H12	-1.203	-0.695	2.450
H13	-1.289	-1.758	1.068
H14	-2.167	-0.237	1.068
H15	1.203	-0.695	2.450
H16	2.167	-0.237	1.068
H17	1.289	-1.758	1.068
H18	0.000	-1.389	-2.450
H19	-0.878	-1.995	-1.068
H20	0.878	-1.995	-1.068
H21	-1.203	0.695	-2.450
H22	-1.289	1.758	-1.068
H23	-2.167	0.237	-1.068
H24	1.203	0.695	-2.450
H25	2.167	0.237	-1.068
H26	1.289	1.758	-1.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5835	1.5427	1.5427	1.5427	2.5886	2.5886	2.5886	2.1631	2.1972	2.1972	2.1631	2.1972	2.1972	2.1631	2.1972	2.1972	3.5267	2.8652	2.8652	3.5267	2.8652	2.8652	3.5267	2.8652	2.8652
C2	1.5835		2.5886	2.5886	2.5886	1.5427	1.5427	1.5427	3.5267	2.8652	2.8652	3.5267	2.8652	2.8652	3.5267	2.8652	2.8652	2.1631	2.1972	2.1972	2.1631	2.1972	2.1972	2.1631	2.1972	2.1972
C3	1.5427	2.5886		2.4811	2.4811	3.9565	3.0819	3.0819	1.0863	1.0841	1.0841	2.6739	3.4537	2.7517	2.6739	2.7517	3.4537	4.7444	4.2936	4.2936	4.0669	2.7718	3.4697	4.0669	3.4697	2.7718
C4	1.5427	2.5886	2.4811		2.4811	3.0819	3.0819	3.9565	2.6739	2.7517	3.4537	1.0863	1.0841	1.0841	2.6739	3.4537	2.7517	4.0669	2.7718	3.4697	4.0669	3.4697	2.7718	4.7444	4.2936	4.2936
C5	1.5427	2.5886	2.4811	2.4811		3.0819	3.9565	3.0819	2.6739	3.4537	2.7517	2.6739	2.7517	3.4537	1.0863	1.0841	1.0841	4.0669	3.4697	2.7718	4.7444	4.2936	4.2936	4.0669	2.7718	3.4697
C6	2.5886	1.5427	3.9565	3.0819	3.0819		2.4811	2.4811	4.7444	4.2936	4.2936	4.0669	2.7718	3.4697	4.0669	3.4697	2.7718	1.0863	1.0841	1.0841	2.6739	3.4537	2.7517	2.6739	2.7517	3.4537
C7	2.5886	1.5427	3.0819	3.0819	3.9565	2.4811		2.4811	4.0669	2.7718	3.4697	4.0669	3.4697	2.7718	4.7444	4.2936	4.2936	2.6739	2.7517	3.4537	1.0863	1.0841	1.0841	2.6739	3.4537	2.7517
C8	2.5886	1.5427	3.0819	3.9565	3.0819	2.4811	2.4811		4.0669	3.4697	2.7718	4.7444	4.2936	4.2936	4.0669	2.7718	3.4697	2.6739	3.4537	2.7517	2.6739	2.7517	3.4537	1.0863	1.0841	1.0841
H9	2.1631	3.5267	1.0863	2.6739	2.6739	4.7444	4.0669	4.0669		1.7459	1.7459	2.4061	3.6709	3.0416	2.4061	3.0416	3.6709	5.6325	4.9597	4.9597	5.0928	3.7644	4.2890	5.0928	4.2890	3.7644
H10	2.1972	2.8652	1.0841	2.7517	3.4537	4.2936	2.7718	3.4697	1.7459		1.7557	3.0416	3.7756	2.5781	3.6709	3.7756	4.3337	4.9597	4.5260	4.8546	3.7644	2.1877	3.0516	4.2890	4.1135	3.0516
H11	2.1972	2.8652	1.0841	3.4537	2.7517	4.2936	3.4697	2.7718	1.7459	1.7557		3.6709	4.3337	3.7756	3.0416	2.5781	3.7756	4.9597	4.8546	4.5260	4.2890	3.0516	4.1135	3.7644	3.0516	2.1877
H12	2.1631	3.5267	2.6739	1.0863	2.6739	4.0669	4.0669	4.7444	2.4061	3.0416	3.6709		1.7459	1.7459	2.4061	3.6709	3.0416	5.0928	3.7644	4.2890	5.0928	4.2890	3.7644	5.6325	4.9597	4.9597
H13	2.1972	2.8652	3.4537	1.0841	2.7517	2.7718	3.4697	4.2936	3.6709	3.7756	4.3337	1.7459		1.7557	3.0416	3.7756	2.5781	3.7644	2.1877	3.0516	4.2890	4.1135	3.0516	4.9597	4.5260	4.8546
H14	2.1972	2.8652	2.7517	1.0841	3.4537	3.4697	2.7718	4.2936	3.0416	2.5781	3.7756	1.7459	1.7557		3.6709	4.3338	3.7756	4.2890	3.0516	4.1135	3.7644	3.0516	2.1877	4.9597	4.8546	4.5260
H15	2.1631	3.5267	2.6739	2.6739	1.0863	4.0669	4.7444	4.0669	2.4061	3.6709	3.0416	2.4061	3.0416	3.6709		1.7459	1.7459	5.0928	4.2890	3.7644	5.6325	4.9597	4.9597	5.0928	3.7644	4.2890
H16	2.1972	2.8652	2.7517	3.4537	1.0841	3.4697	4.2936	2.7718	3.0416	3.7756	2.5781	3.6709	3.7756	4.3338	1.7459		1.7557	4.2890	4.1135	3.0516	4.9597	4.5260	4.8546	3.7644	2.1877	3.0516
H17	2.1972	2.8652	3.4537	2.7517	1.0841	2.7718	4.2936	3.4697	3.6709	4.3337	3.7756	3.0416	2.5781	3.7756	1.7459	1.7557		3.7644	3.0516	2.1877	4.9597	4.8546	4.5260	4.2890	3.0516	4.1135
H18	3.5267	2.1631	4.7444	4.0669	4.0669	1.0863	2.6739	2.6739	5.6325	4.9597	4.9597	5.0928	3.7644	4.2890	5.0928	4.2890	3.7644		1.7459	1.7459	2.4061	3.6709	3.0416	2.4061	3.0416	3.6709
H19	2.8652	2.1972	4.2936	2.7718	3.4697	1.0841	2.7517	3.4537	4.9597	4.5260	4.8546	3.7644	2.1877	3.0516	4.2890	4.1135	3.0516	1.7459		1.7557	3.0416	3.7756	2.5781	3.6709	3.7756	4.3337
H20	2.8652	2.1972	4.2936	3.4697	2.7718	1.0841	3.4537	2.7517	4.9597	4.8546	4.5260	4.2890	3.0516	4.1135	3.7644	3.0516	2.1877	1.7459	1.7557		3.6709	4.3337	3.7756	3.0416	2.5781	3.7756
H21	3.5267	2.1631	4.0669	4.0669	4.7444	2.6739	1.0863	2.6739	5.0928	3.7644	4.2890	5.0928	4.2890	3.7644	5.6325	4.9597	4.9597	2.4061	3.0416	3.6709		1.7459	1.7459	2.4061	3.6709	3.0416
H22	2.8652	2.1972	2.7718	3.4697	4.2936	3.4537	1.0841	2.7517	3.7644	2.1877	3.0516	4.2890	4.1135	3.0516	4.9597	4.5260	4.8546	3.6709	3.7756	4.3337	1.7459		1.7557	3.0416	3.7756	2.5781
H23	2.8652	2.1972	3.4697	2.7718	4.2936	2.7517	1.0841	3.4537	4.2890	3.0516	4.1135	3.7644	3.0516	2.1877	4.9597	4.8546	4.5260	3.0416	2.5781	3.7756	1.7459	1.7557		3.6709	4.3338	3.7756
H24	3.5267	2.1631	4.0669	4.7444	4.0669	2.6739	2.6739	1.0863	5.0928	4.2890	3.7644	5.6325	4.9597	4.9597	5.0928	3.7644	4.2890	2.4061	3.6709	3.0416	2.4061	3.0416	3.6709		1.7459	1.7459
H25	2.8652	2.1972	3.4697	4.2936	2.7718	2.7517	3.4537	1.0841	4.2890	4.1135	3.0516	4.9597	4.5260	4.8546	3.7644	2.1877	3.0516	3.0416	3.7756	2.5781	3.6709	3.7756	4.3338	1.7459		1.7557
H26	2.8652	2.1972	2.7718	4.2936	3.4697	3.4537	2.7517	1.0841	3.7644	3.0516	2.1877	4.9597	4.8546	4.5260	4.2890	3.0516	4.1135	3.6709	4.3337	3.7756	3.0416	2.5781	3.7756	1.7459	1.7557

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.789	C1	C2	C7	111.789
C1	C2	C8	111.789	C1	C3	H9	109.503
C1	C3	H10	112.365	C1	C3	H11	112.365
C1	C4	H12	109.503	C1	C4	H13	112.365
C1	C4	H14	112.365	C1	C5	H15	109.503
C1	C5	H16	112.365	C1	C5	H17	112.365
C2	C1	C3	111.789	C2	C1	C4	111.789
C2	C1	C5	111.789	C2	C6	H18	109.503
C2	C6	H19	112.365	C2	C6	H20	112.365
C2	C7	H21	109.503	C2	C7	H22	112.365
C2	C7	H23	112.365	C2	C8	H24	109.503
C2	C8	H25	112.365	C2	C8	H26	112.365
C3	C1	C4	107.058	C3	C1	C5	107.058
C4	C1	C5	107.058	C6	C2	C7	107.058
C6	C2	C8	107.058	C7	C2	C8	107.058
H9	C3	H10	107.102	H9	C3	H11	107.102
H10	C3	H11	108.138	H12	C4	H13	107.102
H12	C4	H14	107.102	H13	C4	H14	108.138
H15	C5	H16	107.102	H15	C5	H17	107.102
H16	C5	H17	108.138	H18	C6	H19	107.102
H18	C6	H20	107.102	H19	C6	H20	108.138
H21	C7	H22	107.102	H21	C7	H23	107.102
H22	C7	H23	108.138	H24	C8	H25	107.102
H24	C8	H26	107.102	H25	C8	H26	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	C	-0.417
4	C	-0.417
5	C	-0.417
6	C	-0.417
7	C	-0.417
8	C	-0.417
9	H	0.130
10	H	0.132
11	H	0.132
12	H	0.130
13	H	0.132
14	H	0.132
15	H	0.130
16	H	0.132
17	H	0.132
18	H	0.130
19	H	0.132
20	H	0.132
21	H	0.130
22	H	0.132
23	H	0.132
24	H	0.130
25	H	0.132
26	H	0.132

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	-55.627	0.000	0.000
y	0.000	-55.627	0.000
z	0.000	0.000	-55.337

Traceless
	x	y	z
x	-0.145	0.000	0.000
y	0.000	-0.145	0.000
z	0.000	0.000	0.290

Polar
3z²-r²	0.580
x²-y²	0.000
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	11.945	0.000	0.000
y	0.000	11.945	0.000
z	0.000	0.000	12.945

<r²> (average value of r²) Å²

<r²>	301.379
(<r²>)^1/2	17.360

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)

using model chemistry: HF/6-31G(2df,p)

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 (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)