CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-314.747958
Energy at 298.15K
HF Energy	-313.497723
Nuclear repulsion energy	437.844741

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3154	2997	0.00
2	A_1g	3077	2923	0.00
3	A_1g	1541	1464	0.00
4	A_1g	1448	1376	0.00
5	A_1g	1306	1241	0.00
6	A_1g	917	871	0.00
7	A_1g	659	627	0.00
8	A_1g	388	368	0.00
9	A_1u	3175	3017	0.00
10	A_1u	1517	1441	0.00
11	A_1u	967	919	0.00
12	A_1u	266	253	0.00
13	A_1u	112i	106i	0.00
14	A_2g	3158	3001	0.00
15	A_2g	1487	1413	0.00
16	A_2g	956	908	0.00
17	A_2g	130	123	0.00
18	A_2u	3151	2994	136.07
19	A_2u	3067	2914	42.43
20	A_2u	1541	1464	25.45
21	A_2u	1426	1355	29.38
22	A_2u	1220	1159	18.60
23	A_2u	820	779	3.00
24	A_2u	484	460	0.00
25	E_g	3174	3016	0.00
25	E_g	3174	3016	0.00
26	E_g	3143	2987	0.00
26	E_g	3143	2987	0.00
27	E_g	3064	2912	0.00
27	E_g	3064	2912	0.00
28	E_g	1538	1461	0.00
28	E_g	1538	1461	0.00
29	E_g	1505	1430	0.00
29	E_g	1505	1430	0.00
30	E_g	1403	1333	0.00
30	E_g	1403	1333	0.00
31	E_g	1292	1228	0.00
31	E_g	1292	1228	0.00
32	E_g	1072	1019	0.00
32	E_g	1072	1019	0.00
33	E_g	951	904	0.00
33	E_g	951	904	0.00
34	E_g	472	448	0.00
34	E_g	472	448	0.00
35	E_g	394	374	0.00
35	E_g	394	374	0.00
36	E_g	239	227	0.00
36	E_g	239	227	0.00
37	E_u	3168	3010	92.01
37	E_u	3168	3010	92.01
38	E_u	3146	2990	1.78
38	E_u	3146	2990	1.78
39	E_u	3067	2915	40.34
39	E_u	3067	2915	40.34
40	E_u	1521	1445	12.35
40	E_u	1521	1445	12.35
41	E_u	1501	1427	0.65
41	E_u	1501	1427	0.65
42	E_u	1411	1341	15.88
42	E_u	1411	1341	15.88
43	E_u	1230	1169	3.05
43	E_u	1230	1169	3.05
44	E_u	1025	974	0.16
44	E_u	1025	974	0.16
45	E_u	962	914	0.97
45	E_u	962	914	0.97
46	E_u	389	369	0.00
46	E_u	389	369	0.00
47	E_u	305	290	0.01
47	E_u	305	290	0.01
48	E_u	261	248	0.02
48	E_u	261	248	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54104.7 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 51410.3 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 MP2/6-311G**

A	B	C
0.07789	0.05548	0.05548

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

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

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	1.431	1.351
C4	-1.239	-0.715	1.351
C5	1.239	-0.715	1.351
C6	0.000	-1.431	-1.351
C7	-1.239	0.715	-1.351
C8	1.239	0.715	-1.351
H9	0.000	1.384	2.446
H10	-0.888	1.992	1.047
H11	0.888	1.992	1.047
H12	-1.199	-0.692	2.446
H13	-1.281	-1.765	1.047
H14	-2.169	-0.227	1.047
H15	1.199	-0.692	2.446
H16	2.169	-0.227	1.047
H17	1.281	-1.765	1.047
H18	0.000	-1.384	-2.446
H19	-0.888	-1.992	-1.047
H20	0.888	-1.992	-1.047
H21	-1.199	0.692	-2.446
H22	-1.281	1.765	-1.047
H23	-2.169	0.227	-1.047
H24	1.199	0.692	-2.446
H25	2.169	0.227	-1.047
H26	1.281	1.765	-1.047

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		1.5717	1.5381	1.5381	1.5381	2.5714	2.5714	2.5714	2.1613	2.1963	2.1963	2.1613	2.1963	2.1963	2.1613	2.1963	2.1963	3.5157	2.8485	2.8485	3.5157	2.8485	2.8485	3.5157	2.8485	2.8485
C2	1.5717		2.5714	2.5714	2.5714	1.5381	1.5381	1.5381	3.5157	2.8485	2.8485	3.5157	2.8485	2.8485	3.5157	2.8485	2.8485	2.1613	2.1963	2.1963	2.1613	2.1963	2.1963	2.1613	2.1963	2.1963
C3	1.5381	2.5714		2.4777	2.4777	3.9351	3.0572	3.0572	1.0960	1.0938	1.0938	2.6722	3.4561	2.7464	2.6722	2.7464	3.4561	4.7262	4.2718	4.2718	4.0494	2.7387	3.4500	4.0494	3.4500	2.7387
C4	1.5381	2.5714	2.4777		2.4777	3.0572	3.0572	3.9351	2.6722	2.7464	3.4561	1.0960	1.0938	1.0938	2.6722	3.4561	2.7464	4.0494	2.7387	3.4500	4.0494	3.4500	2.7387	4.7262	4.2718	4.2718
C5	1.5381	2.5714	2.4777	2.4777		3.0572	3.9351	3.0572	2.6722	3.4561	2.7464	2.6722	2.7464	3.4561	1.0960	1.0938	1.0938	4.0494	3.4500	2.7387	4.7262	4.2718	4.2718	4.0494	2.7387	3.4500
C6	2.5714	1.5381	3.9351	3.0572	3.0572		2.4777	2.4777	4.7262	4.2718	4.2718	4.0494	2.7387	3.4500	4.0494	3.4500	2.7387	1.0960	1.0938	1.0938	2.6722	3.4561	2.7464	2.6722	2.7464	3.4561
C7	2.5714	1.5381	3.0572	3.0572	3.9351	2.4777		2.4777	4.0494	2.7387	3.4500	4.0494	3.4500	2.7387	4.7262	4.2718	4.2718	2.6722	2.7464	3.4561	1.0960	1.0938	1.0938	2.6722	3.4561	2.7464
C8	2.5714	1.5381	3.0572	3.9351	3.0572	2.4777	2.4777		4.0494	3.4500	2.7387	4.7262	4.2718	4.2718	4.0494	2.7387	3.4500	2.6722	3.4561	2.7464	2.6722	2.7464	3.4561	1.0960	1.0938	1.0938
H9	2.1613	3.5157	1.0960	2.6722	2.6722	4.7262	4.0494	4.0494		1.7653	1.7653	2.3971	3.6762	3.0424	2.3971	3.0424	3.6762	5.6206	4.9378	4.9378	5.0839	3.7395	4.2711	5.0839	4.2711	3.7395
H10	2.1963	2.8485	1.0938	2.7464	3.4561	4.2718	2.7387	3.4500	1.7653		1.7765	3.0424	3.7772	2.5614	3.6762	3.7772	4.3379	4.9378	4.4999	4.8379	3.7395	2.1418	3.0229	4.2711	4.1042	3.0229
H11	2.1963	2.8485	1.0938	3.4561	2.7464	4.2718	3.4500	2.7387	1.7653	1.7765		3.6762	4.3379	3.7772	3.0424	2.5614	3.7772	4.9378	4.8379	4.4999	4.2711	3.0229	4.1042	3.7395	3.0229	2.1418
H12	2.1613	3.5157	2.6722	1.0960	2.6722	4.0494	4.0494	4.7262	2.3971	3.0424	3.6762		1.7653	1.7653	2.3971	3.6762	3.0424	5.0839	3.7395	4.2711	5.0839	4.2711	3.7395	5.6206	4.9378	4.9378
H13	2.1963	2.8485	3.4561	1.0938	2.7464	2.7387	3.4500	4.2718	3.6762	3.7772	4.3379	1.7653		1.7765	3.0424	3.7772	2.5614	3.7395	2.1418	3.0229	4.2711	4.1042	3.0229	4.9378	4.4999	4.8379
H14	2.1963	2.8485	2.7464	1.0938	3.4561	3.4500	2.7387	4.2718	3.0424	2.5614	3.7772	1.7653	1.7765		3.6762	4.3379	3.7772	4.2711	3.0229	4.1042	3.7395	3.0229	2.1418	4.9378	4.8379	4.4999
H15	2.1613	3.5157	2.6722	2.6722	1.0960	4.0494	4.7262	4.0494	2.3971	3.6762	3.0424	2.3971	3.0424	3.6762		1.7653	1.7653	5.0839	4.2711	3.7395	5.6206	4.9378	4.9378	5.0839	3.7395	4.2711
H16	2.1963	2.8485	2.7464	3.4561	1.0938	3.4500	4.2718	2.7387	3.0424	3.7772	2.5614	3.6762	3.7772	4.3379	1.7653		1.7765	4.2711	4.1042	3.0229	4.9378	4.4999	4.8379	3.7395	2.1418	3.0229
H17	2.1963	2.8485	3.4561	2.7464	1.0938	2.7387	4.2718	3.4500	3.6762	4.3379	3.7772	3.0424	2.5614	3.7772	1.7653	1.7765		3.7395	3.0229	2.1418	4.9378	4.8379	4.4999	4.2711	3.0229	4.1042
H18	3.5157	2.1613	4.7262	4.0494	4.0494	1.0960	2.6722	2.6722	5.6206	4.9378	4.9378	5.0839	3.7395	4.2711	5.0839	4.2711	3.7395		1.7653	1.7653	2.3971	3.6762	3.0424	2.3971	3.0424	3.6762
H19	2.8485	2.1963	4.2718	2.7387	3.4500	1.0938	2.7464	3.4561	4.9378	4.4999	4.8379	3.7395	2.1418	3.0229	4.2711	4.1042	3.0229	1.7653		1.7765	3.0424	3.7772	2.5614	3.6762	3.7772	4.3379
H20	2.8485	2.1963	4.2718	3.4500	2.7387	1.0938	3.4561	2.7464	4.9378	4.8379	4.4999	4.2711	3.0229	4.1042	3.7395	3.0229	2.1418	1.7653	1.7765		3.6762	4.3379	3.7772	3.0424	2.5614	3.7772
H21	3.5157	2.1613	4.0494	4.0494	4.7262	2.6722	1.0960	2.6722	5.0839	3.7395	4.2711	5.0839	4.2711	3.7395	5.6206	4.9378	4.9378	2.3971	3.0424	3.6762		1.7653	1.7653	2.3971	3.6762	3.0424
H22	2.8485	2.1963	2.7387	3.4500	4.2718	3.4561	1.0938	2.7464	3.7395	2.1418	3.0229	4.2711	4.1042	3.0229	4.9378	4.4999	4.8379	3.6762	3.7772	4.3379	1.7653		1.7765	3.0424	3.7772	2.5614
H23	2.8485	2.1963	3.4500	2.7387	4.2718	2.7464	1.0938	3.4561	4.2711	3.0229	4.1042	3.7395	3.0229	2.1418	4.9378	4.8379	4.4999	3.0424	2.5614	3.7772	1.7653	1.7765		3.6762	4.3379	3.7772
H24	3.5157	2.1613	4.0494	4.7262	4.0494	2.6722	2.6722	1.0960	5.0839	4.2711	3.7395	5.6206	4.9378	4.9378	5.0839	3.7395	4.2711	2.3971	3.6762	3.0424	2.3971	3.0424	3.6762		1.7653	1.7653
H25	2.8485	2.1963	3.4500	4.2718	2.7387	2.7464	3.4561	1.0938	4.2711	4.1042	3.0229	4.9378	4.4999	4.8379	3.7395	2.1418	3.0229	3.0424	3.7772	2.5614	3.6762	3.7772	4.3379	1.7653		1.7765
H26	2.8485	2.1963	2.7387	4.2718	3.4500	3.4561	2.7464	1.0938	3.7395	3.0229	2.1418	4.9378	4.8379	4.4999	4.2711	3.0229	4.1042	3.6762	4.3379	3.7772	3.0424	2.5614	3.7772	1.7653	1.7765

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.554	C1	C2	C7	111.554
C1	C2	C8	111.554	C1	C3	H9	109.120
C1	C3	H10	112.022	C1	C3	H11	112.022
C1	C4	H12	109.120	C1	C4	H13	112.022
C1	C4	H14	112.022	C1	C5	H15	109.120
C1	C5	H16	112.022	C1	C5	H17	112.022
C2	C1	C3	111.554	C2	C1	C4	111.554
C2	C1	C5	111.554	C2	C6	H18	109.120
C2	C6	H19	112.022	C2	C6	H20	112.022
C2	C7	H21	109.120	C2	C7	H22	112.022
C2	C7	H23	112.022	C2	C8	H24	109.120
C2	C8	H25	112.022	C2	C8	H26	112.022
C3	C1	C4	107.311	C3	C1	C5	107.311
C4	C1	C5	107.311	C6	C2	C7	107.311
C6	C2	C8	107.311	C7	C2	C8	107.311
H9	C3	H10	107.439	H9	C3	H11	107.439
H10	C3	H11	108.595	H12	C4	H13	107.439
H12	C4	H14	107.439	H13	C4	H14	108.595
H15	C5	H16	107.439	H15	C5	H17	107.439
H16	C5	H17	108.595	H18	C6	H19	107.439
H18	C6	H20	107.439	H19	C6	H20	108.595
H21	C7	H22	107.439	H21	C7	H23	107.439
H22	C7	H23	108.595	H24	C8	H25	107.439
H24	C8	H26	107.439	H25	C8	H26	108.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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: MP2/6-311G**

States and conformations

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