CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-314.530904
Energy at 298.15K
HF Energy	-313.418742
Nuclear repulsion energy	438.386112

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3189	3005	0.00
2	A_1g	3112	2932	0.00
3	A_1g	1584	1493	0.00
4	A_1g	1497	1410	0.00
5	A_1g	1335	1258	0.00
6	A_1g	931	877	0.00
7	A_1g	667	629	0.00
8	A_1g	400	377	0.00
9	A_1u	3211	3026	0.00
10	A_1u	1568	1477	0.00
11	A_1u	992	935	0.00
12	A_1u	298	281	0.00
13	A_1u	97i	91i	0.00
14	A_2g	3193	3008	0.00
15	A_2g	1535	1447	0.00
16	A_2g	979	922	0.00
17	A_2g	180	170	0.00
18	A_2u	3185	3001	126.58
19	A_2u	3101	2922	34.40
20	A_2u	1586	1495	27.61
21	A_2u	1473	1388	27.30
22	A_2u	1250	1178	23.87
23	A_2u	829	781	4.30
24	A_2u	503	474	0.09
25	E_g	3210	3025	0.00
25	E_g	3210	3025	0.00
26	E_g	3177	2994	0.00
26	E_g	3177	2994	0.00
27	E_g	3099	2920	0.00
27	E_g	3099	2920	0.00
28	E_g	1588	1496	0.00
28	E_g	1588	1496	0.00
29	E_g	1552	1462	0.00
29	E_g	1552	1462	0.00
30	E_g	1448	1365	0.00
30	E_g	1448	1365	0.00
31	E_g	1321	1244	0.00
31	E_g	1321	1244	0.00
32	E_g	1097	1034	0.00
32	E_g	1097	1034	0.00
33	E_g	967	911	0.00
33	E_g	967	911	0.00
34	E_g	485	457	0.00
34	E_g	485	457	0.00
35	E_g	409	386	0.00
35	E_g	409	386	0.00
36	E_g	253	238	0.00
36	E_g	253	238	0.00
37	E_u	3204	3018	86.43
37	E_u	3204	3018	86.43
38	E_u	3181	2997	1.42
38	E_u	3181	2997	1.42
39	E_u	3103	2923	31.06
39	E_u	3103	2923	31.06
40	E_u	1570	1479	12.16
40	E_u	1570	1479	12.16
41	E_u	1548	1459	0.68
41	E_u	1548	1459	0.68
42	E_u	1458	1374	15.54
42	E_u	1458	1374	15.54
43	E_u	1257	1184	3.58
43	E_u	1257	1184	3.58
44	E_u	1048	988	0.11
44	E_u	1048	988	0.11
45	E_u	978	922	1.86
45	E_u	978	922	1.86
46	E_u	402	379	0.08
46	E_u	402	379	0.08
47	E_u	315	297	0.01
47	E_u	315	297	0.01
48	E_u	274	259	0.01
48	E_u	274	259	0.01

Unscaled Zero Point Vibrational Energy (zpe) 55193.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 52003.7 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 MP2=FULL/6-31G*

A	B	C
0.07822	0.05557	0.05557

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
C3	0.000	1.427	1.351
C4	-1.236	-0.713	1.351
C5	1.236	-0.713	1.351
C6	0.000	-1.427	-1.351
C7	-1.236	0.713	-1.351
C8	1.236	0.713	-1.351
H9	0.000	1.382	2.445
H10	-0.886	1.991	1.049
H11	0.886	1.991	1.049
H12	-1.197	-0.691	2.445
H13	-1.281	-1.763	1.049
H14	-2.167	-0.228	1.049
H15	1.197	-0.691	2.445
H16	2.167	-0.228	1.049
H17	1.281	-1.763	1.049
H18	0.000	-1.382	-2.445
H19	-0.886	-1.991	-1.049
H20	0.886	-1.991	-1.049
H21	-1.197	0.691	-2.445
H22	-1.281	1.763	-1.049
H23	-2.167	0.228	-1.049
H24	1.197	0.691	-2.445
H25	2.167	0.228	-1.049
H26	1.281	1.763	-1.049

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		1.5705	1.5347	1.5347	1.5347	2.5686	2.5686	2.5686	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482
C2	1.5705		2.5686	2.5686	2.5686	1.5347	1.5347	1.5347	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949
C3	1.5347	2.5686		2.4710	2.4710	3.9293	3.0551	3.0551	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409
C4	1.5347	2.5686	2.4710		2.4710	3.0551	3.0551	3.9293	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687
C5	1.5347	2.5686	2.4710	2.4710		3.0551	3.9293	3.0551	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485
C6	2.5686	1.5347	3.9293	3.0551	3.0551		2.4710	2.4710	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503
C7	2.5686	1.5347	3.0551	3.0551	3.9293	2.4710		2.4710	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431
C8	2.5686	1.5347	3.0551	3.9293	3.0551	2.4710	2.4710		4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929
H9	2.1599	3.5135	1.0952	2.6674	2.6674	4.7220	4.0474	4.0474		1.7620	1.7620	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408
H10	2.1949	2.8482	1.0929	2.7431	3.4503	4.2687	2.7409	3.4485	1.7620		1.7724	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248
H11	2.1949	2.8482	1.0929	3.4503	2.7431	4.2687	3.4485	2.7409	1.7620	1.7724		3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469
H12	2.1599	3.5135	2.6674	1.0952	2.6674	4.0474	4.0474	4.7220	2.3939	3.0392	3.6715		1.7620	1.7620	2.3939	3.6715	3.0392	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365
H13	2.1949	2.8482	3.4503	1.0929	2.7431	2.7409	3.4485	4.2687	3.6715	3.7741	4.3341	1.7620		1.7724	3.0392	3.7741	2.5617	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367
H14	2.1949	2.8482	2.7431	1.0929	3.4503	3.4485	2.7409	4.2687	3.0392	2.5617	3.7741	1.7620	1.7724		3.6715	4.3341	3.7741	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003
H15	2.1599	3.5135	2.6674	2.6674	1.0952	4.0474	4.7220	4.0474	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715		1.7620	1.7620	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704
H16	2.1949	2.8482	2.7431	3.4503	1.0929	3.4485	4.2687	2.7409	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	1.7620		1.7724	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248
H17	2.1949	2.8482	3.4503	2.7431	1.0929	2.7409	4.2687	3.4485	3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	1.7620	1.7724		3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026
H18	3.5135	2.1599	4.7220	4.0474	4.0474	1.0952	2.6674	2.6674	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408		1.7620	1.7620	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715
H19	2.8482	2.1949	4.2687	2.7409	3.4485	1.0929	2.7431	3.4503	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	1.7620		1.7724	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341
H20	2.8482	2.1949	4.2687	3.4485	2.7409	1.0929	3.4503	2.7431	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	1.7620	1.7724		3.6715	4.3341	3.7741	3.0392	2.5617	3.7741
H21	3.5135	2.1599	4.0474	4.0474	4.7220	2.6674	1.0952	2.6674	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	2.3939	3.0392	3.6715		1.7620	1.7620	2.3939	3.6715	3.0392
H22	2.8482	2.1949	2.7409	3.4485	4.2687	3.4503	1.0929	2.7431	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.6715	3.7741	4.3341	1.7620		1.7724	3.0392	3.7741	2.5617
H23	2.8482	2.1949	3.4485	2.7409	4.2687	2.7431	1.0929	3.4503	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	3.0392	2.5617	3.7741	1.7620	1.7724		3.6715	4.3341	3.7741
H24	3.5135	2.1599	4.0474	4.7220	4.0474	2.6674	2.6674	1.0952	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715		1.7620	1.7620
H25	2.8482	2.1949	3.4485	4.2687	2.7409	2.7431	3.4503	1.0929	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	1.7620		1.7724
H26	2.8482	2.1949	2.7409	4.2687	3.4485	3.4503	2.7431	1.0929	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	1.7620	1.7724

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.623	C1	C2	C7	111.623
C1	C2	C8	111.623	C1	C3	H9	109.293
C1	C3	H10	112.208	C1	C3	H11	112.208
C1	C4	H12	109.293	C1	C4	H13	112.208
C1	C4	H14	112.208	C1	C5	H15	109.293
C1	C5	H16	112.208	C1	C5	H17	112.208
C2	C1	C3	111.623	C2	C1	C4	111.623
C2	C1	C5	111.623	C2	C6	H18	109.293
C2	C6	H19	112.208	C2	C6	H20	112.208
C2	C7	H21	109.293	C2	C7	H22	112.208
C2	C7	H23	112.208	C2	C8	H24	109.293
C2	C8	H25	112.208	C2	C8	H26	112.208
C3	C1	C4	107.236	C3	C1	C5	107.236
C4	C1	C5	107.236	C6	C2	C7	107.236
C6	C2	C8	107.236	C7	C2	C8	107.236
H9	C3	H10	107.269	H9	C3	H11	107.269
H10	C3	H11	108.358	H12	C4	H13	107.269
H12	C4	H14	107.269	H13	C4	H14	108.358
H15	C5	H16	107.269	H15	C5	H17	107.269
H16	C5	H17	108.358	H18	C6	H19	107.269
H18	C6	H20	107.269	H19	C6	H20	108.358
H21	C7	H22	107.269	H21	C7	H23	107.269
H22	C7	H23	108.358	H24	C8	H25	107.269
H24	C8	H26	107.269	H25	C8	H26	108.358

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/6-31G*

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/6-31G*

States and conformations

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