CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-314.762963
Energy at 298.15K
HF Energy	-313.473220
Nuclear repulsion energy	438.279512

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3163	2995	0.00
2	A_1g	3087	2923	0.00
3	A_1g	1562	1480	0.00
4	A_1g	1475	1397	0.00
5	A_1g	1315	1245	0.00
6	A_1g	924	875	0.00
7	A_1g	665	630	0.00
8	A_1g	397	376	0.00
9	A_1u	3185	3017	0.00
10	A_1u	1539	1457	0.00
11	A_1u	977	925	0.00
12	A_1u	290	274	0.00
13	A_1u	112i	106i	0.00
14	A_2g	3166	2998	0.00
15	A_2g	1507	1427	0.00
16	A_2g	961	910	0.00
17	A_2g	163	154	0.00
18	A_2u	3158	2991	138.47
19	A_2u	3075	2913	41.40
20	A_2u	1563	1481	34.60
21	A_2u	1451	1374	38.58
22	A_2u	1231	1166	23.25
23	A_2u	825	781	4.26
24	A_2u	498	472	0.04
25	E_g	3184	3015	0.00
25	E_g	3184	3015	0.00
26	E_g	3150	2984	0.00
26	E_g	3150	2984	0.00
27	E_g	3072	2910	0.00
27	E_g	3072	2910	0.00
28	E_g	1562	1479	0.00
28	E_g	1562	1479	0.00
29	E_g	1525	1444	0.00
29	E_g	1525	1444	0.00
30	E_g	1426	1351	0.00
30	E_g	1426	1351	0.00
31	E_g	1300	1231	0.00
31	E_g	1300	1231	0.00
32	E_g	1081	1024	0.00
32	E_g	1081	1024	0.00
33	E_g	957	907	0.00
33	E_g	957	907	0.00
34	E_g	478	453	0.00
34	E_g	478	453	0.00
35	E_g	407	386	0.00
35	E_g	407	386	0.00
36	E_g	245	232	0.00
36	E_g	245	232	0.00
37	E_u	3177	3009	94.25
37	E_u	3177	3009	94.25
38	E_u	3154	2987	1.49
38	E_u	3154	2987	1.49
39	E_u	3077	2914	37.87
39	E_u	3077	2914	37.87
40	E_u	1544	1463	18.73
40	E_u	1544	1463	18.73
41	E_u	1520	1440	0.94
41	E_u	1520	1440	0.94
42	E_u	1437	1361	24.85
42	E_u	1437	1361	24.85
43	E_u	1240	1174	3.65
43	E_u	1240	1174	3.65
44	E_u	1035	980	0.21
44	E_u	1035	980	0.21
45	E_u	969	918	1.70
45	E_u	969	918	1.70
46	E_u	399	377	0.03
46	E_u	399	377	0.03
47	E_u	313	296	0.02
47	E_u	313	296	0.02
48	E_u	271	256	0.01
48	E_u	271	256	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54552.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 51667.1 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 MP2=FULL/6-311G*

A	B	C
0.07817	0.05553	0.05553

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
C3	0.000	1.427	1.351
C4	-1.236	-0.714	1.351
C5	1.236	-0.714	1.351
C6	0.000	-1.427	-1.351
C7	-1.236	0.714	-1.351
C8	1.236	0.714	-1.351
H9	0.000	1.383	2.445
H10	-0.886	1.991	1.051
H11	0.886	1.991	1.051
H12	-1.198	-0.692	2.445
H13	-1.281	-1.763	1.051
H14	-2.167	-0.228	1.051
H15	1.198	-0.692	2.445
H16	2.167	-0.228	1.051
H17	1.281	-1.763	1.051
H18	0.000	-1.383	-2.445
H19	-0.886	-1.991	-1.051
H20	0.886	-1.991	-1.051
H21	-1.198	0.692	-2.445
H22	-1.281	1.763	-1.051
H23	-2.167	0.228	-1.051
H24	1.198	0.692	-2.445
H25	2.167	0.228	-1.051
H26	1.281	1.763	-1.051

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		1.5714	1.5351	1.5351	1.5351	2.5696	2.5696	2.5696	2.1602	2.1955	2.1955	2.1602	2.1955	2.1955	2.1602	2.1955	2.1955	3.5143	2.8504	2.8504	3.5143	2.8504	2.8504	3.5143	2.8504	2.8504
C2	1.5714		2.5696	2.5696	2.5696	1.5351	1.5351	1.5351	3.5143	2.8504	2.8504	3.5143	2.8504	2.8504	3.5143	2.8504	2.8504	2.1602	2.1955	2.1955	2.1602	2.1955	2.1955	2.1602	2.1955	2.1955
C3	1.5351	2.5696		2.4719	2.4719	3.9306	3.0560	3.0560	1.0945	1.0923	1.0923	2.6686	3.4508	2.7437	2.6686	2.7437	3.4508	4.7232	4.2711	4.2711	4.0479	2.7435	3.4507	4.0479	3.4507	2.7435
C4	1.5351	2.5696	2.4719		2.4719	3.0560	3.0560	3.9306	2.6686	2.7437	3.4508	1.0945	1.0923	1.0923	2.6686	3.4508	2.7437	4.0479	2.7435	3.4507	4.0479	3.4507	2.7435	4.7232	4.2711	4.2711
C5	1.5351	2.5696	2.4719	2.4719		3.0560	3.9306	3.0560	2.6686	3.4508	2.7437	2.6686	2.7437	3.4508	1.0945	1.0923	1.0923	4.0479	3.4507	2.7435	4.7232	4.2711	4.2711	4.0479	2.7435	3.4507
C6	2.5696	1.5351	3.9306	3.0560	3.0560		2.4719	2.4719	4.7232	4.2711	4.2711	4.0479	2.7435	3.4507	4.0479	3.4507	2.7435	1.0945	1.0923	1.0923	2.6686	3.4508	2.7437	2.6686	2.7437	3.4508
C7	2.5696	1.5351	3.0560	3.0560	3.9306	2.4719		2.4719	4.0479	2.7435	3.4507	4.0479	3.4507	2.7435	4.7232	4.2711	4.2711	2.6686	2.7437	3.4508	1.0945	1.0923	1.0923	2.6686	3.4508	2.7437
C8	2.5696	1.5351	3.0560	3.9306	3.0560	2.4719	2.4719		4.0479	3.4507	2.7435	4.7232	4.2711	4.2711	4.0479	2.7435	3.4507	2.6686	3.4508	2.7437	2.6686	2.7437	3.4508	1.0945	1.0923	1.0923
H9	2.1602	3.5143	1.0945	2.6686	2.6686	4.7232	4.0479	4.0479		1.7595	1.7595	2.3962	3.6720	3.0392	2.3962	3.0392	3.6720	5.6182	4.9393	4.9393	5.0816	3.7429	4.2726	5.0816	4.2726	3.7429
H10	2.1955	2.8504	1.0923	2.7437	3.4508	4.2711	2.7435	3.4507	1.7595		1.7721	3.0392	3.7748	2.5627	3.6720	3.7748	4.3348	4.9393	4.5034	4.8395	3.7429	2.1517	3.0284	4.2726	4.1052	3.0284
H11	2.1955	2.8504	1.0923	3.4508	2.7437	4.2711	3.4507	2.7435	1.7595	1.7721		3.6720	4.3348	3.7748	3.0392	2.5627	3.7748	4.9393	4.8395	4.5034	4.2726	3.0284	4.1052	3.7429	3.0284	2.1517
H12	2.1602	3.5143	2.6686	1.0945	2.6686	4.0479	4.0479	4.7232	2.3962	3.0392	3.6720		1.7595	1.7595	2.3962	3.6720	3.0392	5.0816	3.7429	4.2726	5.0816	4.2726	3.7429	5.6182	4.9393	4.9393
H13	2.1955	2.8504	3.4508	1.0923	2.7437	2.7435	3.4507	4.2711	3.6720	3.7748	4.3348	1.7595		1.7721	3.0392	3.7748	2.5627	3.7429	2.1517	3.0284	4.2726	4.1052	3.0284	4.9393	4.5034	4.8395
H14	2.1955	2.8504	2.7437	1.0923	3.4508	3.4507	2.7435	4.2711	3.0392	2.5627	3.7748	1.7595	1.7721		3.6720	4.3348	3.7748	4.2726	3.0284	4.1052	3.7429	3.0284	2.1517	4.9393	4.8395	4.5034
H15	2.1602	3.5143	2.6686	2.6686	1.0945	4.0479	4.7232	4.0479	2.3962	3.6720	3.0392	2.3962	3.0392	3.6720		1.7595	1.7595	5.0816	4.2726	3.7429	5.6182	4.9393	4.9393	5.0816	3.7429	4.2726
H16	2.1955	2.8504	2.7437	3.4508	1.0923	3.4507	4.2711	2.7435	3.0392	3.7748	2.5627	3.6720	3.7748	4.3348	1.7595		1.7721	4.2726	4.1052	3.0284	4.9393	4.5034	4.8395	3.7429	2.1517	3.0284
H17	2.1955	2.8504	3.4508	2.7437	1.0923	2.7435	4.2711	3.4507	3.6720	4.3348	3.7748	3.0392	2.5627	3.7748	1.7595	1.7721		3.7429	3.0284	2.1517	4.9393	4.8395	4.5034	4.2726	3.0284	4.1052
H18	3.5143	2.1602	4.7232	4.0479	4.0479	1.0945	2.6686	2.6686	5.6182	4.9393	4.9393	5.0816	3.7429	4.2726	5.0816	4.2726	3.7429		1.7595	1.7595	2.3962	3.6720	3.0392	2.3962	3.0392	3.6720
H19	2.8504	2.1955	4.2711	2.7435	3.4507	1.0923	2.7437	3.4508	4.9393	4.5034	4.8395	3.7429	2.1517	3.0284	4.2726	4.1052	3.0284	1.7595		1.7721	3.0392	3.7748	2.5627	3.6720	3.7748	4.3348
H20	2.8504	2.1955	4.2711	3.4507	2.7435	1.0923	3.4508	2.7437	4.9393	4.8395	4.5034	4.2726	3.0284	4.1052	3.7429	3.0284	2.1517	1.7595	1.7721		3.6720	4.3348	3.7748	3.0392	2.5627	3.7748
H21	3.5143	2.1602	4.0479	4.0479	4.7232	2.6686	1.0945	2.6686	5.0816	3.7429	4.2726	5.0816	4.2726	3.7429	5.6182	4.9393	4.9393	2.3962	3.0392	3.6720		1.7595	1.7595	2.3962	3.6720	3.0392
H22	2.8504	2.1955	2.7435	3.4507	4.2711	3.4508	1.0923	2.7437	3.7429	2.1517	3.0284	4.2726	4.1052	3.0284	4.9393	4.5034	4.8395	3.6720	3.7748	4.3348	1.7595		1.7721	3.0392	3.7748	2.5627
H23	2.8504	2.1955	3.4507	2.7435	4.2711	2.7437	1.0923	3.4508	4.2726	3.0284	4.1052	3.7429	3.0284	2.1517	4.9393	4.8395	4.5034	3.0392	2.5627	3.7748	1.7595	1.7721		3.6720	4.3348	3.7748
H24	3.5143	2.1602	4.0479	4.7232	4.0479	2.6686	2.6686	1.0945	5.0816	4.2726	3.7429	5.6182	4.9393	4.9393	5.0816	3.7429	4.2726	2.3962	3.6720	3.0392	2.3962	3.0392	3.6720		1.7595	1.7595
H25	2.8504	2.1955	3.4507	4.2711	2.7435	2.7437	3.4508	1.0923	4.2726	4.1052	3.0284	4.9393	4.5034	4.8395	3.7429	2.1517	3.0284	3.0392	3.7748	2.5627	3.6720	3.7748	4.3348	1.7595		1.7721
H26	2.8504	2.1955	2.7435	4.2711	3.4507	3.4508	2.7437	1.0923	3.7429	3.0284	2.1517	4.9393	4.8395	4.5034	4.2726	3.0284	4.1052	3.6720	4.3348	3.7748	3.0392	2.5627	3.7748	1.7595	1.7721

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.614	C1	C2	C7	111.614
C1	C2	C8	111.614	C1	C3	H9	109.328
C1	C3	H10	112.270	C1	C3	H11	112.270
C1	C4	H12	109.328	C1	C4	H13	112.270
C1	C4	H14	112.270	C1	C5	H15	109.328
C1	C5	H16	112.270	C1	C5	H17	112.270
C2	C1	C3	111.614	C2	C1	C4	111.614
C2	C1	C5	111.614	C2	C6	H18	109.328
C2	C6	H19	112.270	C2	C6	H20	112.270
C2	C7	H21	109.328	C2	C7	H22	112.270
C2	C7	H23	112.270	C2	C8	H24	109.328
C2	C8	H25	112.270	C2	C8	H26	112.270
C3	C1	C4	107.246	C3	C1	C5	107.246
C4	C1	C5	107.246	C6	C2	C7	107.246
C6	C2	C8	107.246	C7	C2	C8	107.246
H9	C3	H10	107.147	H9	C3	H11	107.147
H10	C3	H11	108.427	H12	C4	H13	107.147
H12	C4	H14	107.147	H13	C4	H14	108.427
H15	C5	H16	107.147	H15	C5	H17	107.147
H16	C5	H17	108.427	H18	C6	H19	107.147
H18	C6	H20	107.147	H19	C6	H20	108.427
H21	C7	H22	107.147	H21	C7	H23	107.147
H22	C7	H23	108.427	H24	C8	H25	107.147
H24	C8	H26	107.147	H25	C8	H26	108.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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