CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-311.933671
Energy at 298.15K
HF Energy	-311.933671
Nuclear repulsion energy	433.188558

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3536	3108	0.00
2	A_1g	3369	2961	0.00
3	A_1g	1715	1507	0.00
4	A_1g	1612	1417	0.00
5	A_1g	1456	1279	0.00
6	A_1g	996	875	0.00
7	A_1g	692	608	0.00
8	A_1g	387	340	0.00
9	A_1u	3549	3119	0.00
10	A_1u	1715	1507	0.00
11	A_1u	1058	930	0.00
12	A_1u	273	240	0.00
13	A_1u	79i	69i	0.00
14	A_2g	3544	3115	0.00
15	A_2g	1690	1486	0.00
16	A_2g	1049	922	0.00
17	A_2g	160	141	0.00
18	A_2u	3534	3106	10.80
19	A_2u	3364	2957	2.87
20	A_2u	1711	1504	15.09
21	A_2u	1594	1401	6.81
22	A_2u	1331	1170	57.11
23	A_2u	883	776	2.75
24	A_2u	491	431	0.27
25	E_g	3551	3121	0.00
25	E_g	3551	3121	0.00
26	E_g	3531	3104	0.00
26	E_g	3531	3104	0.00
27	E_g	3365	2957	0.00
27	E_g	3365	2957	0.00
28	E_g	1723	1515	0.00
28	E_g	1723	1515	0.00
29	E_g	1696	1491	0.00
29	E_g	1696	1491	0.00
30	E_g	1577	1386	0.00
30	E_g	1577	1386	0.00
31	E_g	1417	1245	0.00
31	E_g	1417	1245	0.00
32	E_g	1159	1019	0.00
32	E_g	1159	1019	0.00
33	E_g	1027	903	0.00
33	E_g	1027	903	0.00
34	E_g	492	433	0.00
34	E_g	492	433	0.00
35	E_g	384	338	0.00
35	E_g	384	338	0.00
36	E_g	224	197	0.00
36	E_g	224	197	0.00
37	E_u	3548	3119	5.08
37	E_u	3548	3119	5.08
38	E_u	3533	3105	0.29
38	E_u	3533	3105	0.29
39	E_u	3367	2959	4.94
39	E_u	3367	2959	4.93
40	E_u	1710	1503	5.04
40	E_u	1710	1503	5.04
41	E_u	1695	1490	1.18
41	E_u	1695	1490	1.18
42	E_u	1582	1391	2.53
42	E_u	1582	1391	2.53
43	E_u	1347	1184	14.65
43	E_u	1347	1184	14.65
44	E_u	1118	983	0.13
44	E_u	1118	983	0.13
45	E_u	1039	913	4.41
45	E_u	1039	913	4.41
46	E_u	392	344	0.37
46	E_u	392	344	0.37
47	E_u	306	269	0.00
47	E_u	306	269	0.00
48	E_u	225	197	0.02
48	E_u	225	197	0.02

Unscaled Zero Point Vibrational Energy (zpe) 59821.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 52576.9 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 mPW1PW91/STO-3G

A	B	C
0.07589	0.05421	0.05421

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
C2	0.000	0.000	-0.798
C3	0.000	1.452	1.367
C4	-1.257	-0.726	1.367
C5	1.257	-0.726	1.367
C6	0.000	-1.452	-1.367
C7	-1.257	0.726	-1.367
C8	1.257	0.726	-1.367
H9	0.000	1.413	2.464
H10	-0.890	2.007	1.050
H11	0.890	2.007	1.050
H12	-1.224	-0.707	2.464
H13	-1.293	-1.774	1.050
H14	-2.183	-0.233	1.050
H15	1.224	-0.707	2.464
H16	2.183	-0.233	1.050
H17	1.293	-1.774	1.050
H18	0.000	-1.413	-2.464
H19	-0.890	-2.007	-1.050
H20	0.890	-2.007	-1.050
H21	-1.224	0.707	-2.464
H22	-1.293	1.774	-1.050
H23	-2.183	0.233	-1.050
H24	1.224	0.707	-2.464
H25	2.183	0.233	-1.050
H26	1.293	1.774	-1.050

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		1.5968	1.5593	1.5593	1.5593	2.6071	2.6071	2.6071	2.1841	2.2097	2.2097	2.1841	2.2097	2.2097	2.1841	2.2097	2.2097	3.5550	2.8697	2.8697	3.5550	2.8697	2.8697	3.5550	2.8697	2.8697
C2	1.5968		2.6071	2.6071	2.6071	1.5593	1.5593	1.5593	3.5550	2.8697	2.8697	3.5550	2.8697	2.8697	3.5550	2.8697	2.8697	2.1841	2.2097	2.2097	2.1841	2.2097	2.2097	2.1841	2.2097	2.2097
C3	1.5593	2.6071		2.5147	2.5147	3.9883	3.0956	3.0956	1.0972	1.0958	1.0958	2.7129	3.4900	2.7755	2.7129	2.7755	3.4900	4.7836	4.3122	4.3122	4.0898	2.7597	3.4775	4.0898	3.4775	2.7597
C4	1.5593	2.6071	2.5147		2.5147	3.0956	3.0956	3.9883	2.7129	2.7755	3.4900	1.0972	1.0958	1.0958	2.7129	3.4900	2.7755	4.0898	2.7597	3.4775	4.0898	3.4775	2.7597	4.7836	4.3122	4.3122
C5	1.5593	2.6071	2.5147	2.5147		3.0956	3.9883	3.0956	2.7129	3.4900	2.7755	2.7129	2.7755	3.4900	1.0972	1.0958	1.0958	4.0898	3.4775	2.7597	4.7836	4.3122	4.3122	4.0898	2.7597	3.4775
C6	2.6071	1.5593	3.9883	3.0956	3.0956		2.5147	2.5147	4.7836	4.3122	4.3122	4.0898	2.7597	3.4775	4.0898	3.4775	2.7597	1.0972	1.0958	1.0958	2.7129	3.4900	2.7755	2.7129	2.7755	3.4900
C7	2.6071	1.5593	3.0956	3.0956	3.9883	2.5147		2.5147	4.0898	2.7597	3.4775	4.0898	3.4775	2.7597	4.7836	4.3122	4.3122	2.7129	2.7755	3.4900	1.0972	1.0958	1.0958	2.7129	3.4900	2.7755
C8	2.6071	1.5593	3.0956	3.9883	3.0956	2.5147	2.5147		4.0898	3.4775	2.7597	4.7836	4.3122	4.3122	4.0898	2.7597	3.4775	2.7129	3.4900	2.7755	2.7129	2.7755	3.4900	1.0972	1.0958	1.0958
H9	2.1841	3.5550	1.0972	2.7129	2.7129	4.7836	4.0898	4.0898		1.7730	1.7730	2.4479	3.7190	3.0779	2.4479	3.0779	3.7190	5.6803	4.9832	4.9832	5.1258	3.7610	4.3015	5.1258	4.3015	3.7610
H10	2.2097	2.8697	1.0958	2.7755	3.4900	4.3122	2.7597	3.4775	1.7730		1.7802	3.0779	3.8024	2.5858	3.7190	3.8024	4.3660	4.9832	4.5295	4.8668	3.7610	2.1503	3.0376	4.3015	4.1230	3.0376
H11	2.2097	2.8697	1.0958	3.4900	2.7755	4.3122	3.4775	2.7597	1.7730	1.7802		3.7190	4.3660	3.8024	3.0779	2.5858	3.8024	4.9832	4.8668	4.5295	4.3015	3.0376	4.1230	3.7610	3.0376	2.1503
H12	2.1841	3.5550	2.7129	1.0972	2.7129	4.0898	4.0898	4.7836	2.4479	3.0779	3.7190		1.7730	1.7730	2.4479	3.7190	3.0779	5.1258	3.7610	4.3015	5.1258	4.3015	3.7610	5.6803	4.9832	4.9832
H13	2.2097	2.8697	3.4900	1.0958	2.7755	2.7597	3.4775	4.3122	3.7190	3.8024	4.3660	1.7730		1.7802	3.0779	3.8024	2.5858	3.7610	2.1503	3.0376	4.3015	4.1230	3.0376	4.9832	4.5295	4.8668
H14	2.2097	2.8697	2.7755	1.0958	3.4900	3.4775	2.7597	4.3122	3.0779	2.5858	3.8024	1.7730	1.7802		3.7190	4.3660	3.8024	4.3015	3.0376	4.1230	3.7610	3.0376	2.1503	4.9832	4.8668	4.5295
H15	2.1841	3.5550	2.7129	2.7129	1.0972	4.0898	4.7836	4.0898	2.4479	3.7190	3.0779	2.4479	3.0779	3.7190		1.7730	1.7730	5.1258	4.3015	3.7610	5.6803	4.9832	4.9832	5.1258	3.7610	4.3015
H16	2.2097	2.8697	2.7755	3.4900	1.0958	3.4775	4.3122	2.7597	3.0779	3.8024	2.5858	3.7190	3.8024	4.3660	1.7730		1.7802	4.3015	4.1230	3.0376	4.9832	4.5295	4.8668	3.7610	2.1503	3.0376
H17	2.2097	2.8697	3.4900	2.7755	1.0958	2.7597	4.3122	3.4775	3.7190	4.3660	3.8024	3.0779	2.5858	3.8024	1.7730	1.7802		3.7610	3.0376	2.1503	4.9832	4.8668	4.5295	4.3015	3.0376	4.1230
H18	3.5550	2.1841	4.7836	4.0898	4.0898	1.0972	2.7129	2.7129	5.6803	4.9832	4.9832	5.1258	3.7610	4.3015	5.1258	4.3015	3.7610		1.7730	1.7730	2.4479	3.7190	3.0779	2.4479	3.0779	3.7190
H19	2.8697	2.2097	4.3122	2.7597	3.4775	1.0958	2.7755	3.4900	4.9832	4.5295	4.8668	3.7610	2.1503	3.0376	4.3015	4.1230	3.0376	1.7730		1.7802	3.0779	3.8024	2.5858	3.7190	3.8024	4.3660
H20	2.8697	2.2097	4.3122	3.4775	2.7597	1.0958	3.4900	2.7755	4.9832	4.8668	4.5295	4.3015	3.0376	4.1230	3.7610	3.0376	2.1503	1.7730	1.7802		3.7190	4.3660	3.8024	3.0779	2.5858	3.8024
H21	3.5550	2.1841	4.0898	4.0898	4.7836	2.7129	1.0972	2.7129	5.1258	3.7610	4.3015	5.1258	4.3015	3.7610	5.6803	4.9832	4.9832	2.4479	3.0779	3.7190		1.7730	1.7730	2.4479	3.7190	3.0779
H22	2.8697	2.2097	2.7597	3.4775	4.3122	3.4900	1.0958	2.7755	3.7610	2.1503	3.0376	4.3015	4.1230	3.0376	4.9832	4.5295	4.8668	3.7190	3.8024	4.3660	1.7730		1.7802	3.0779	3.8024	2.5858
H23	2.8697	2.2097	3.4775	2.7597	4.3122	2.7755	1.0958	3.4900	4.3015	3.0376	4.1230	3.7610	3.0376	2.1503	4.9832	4.8668	4.5295	3.0779	2.5858	3.8024	1.7730	1.7802		3.7190	4.3660	3.8024
H24	3.5550	2.1841	4.0898	4.7836	4.0898	2.7129	2.7129	1.0972	5.1258	4.3015	3.7610	5.6803	4.9832	4.9832	5.1258	3.7610	4.3015	2.4479	3.7190	3.0779	2.4479	3.0779	3.7190		1.7730	1.7730
H25	2.8697	2.2097	3.4775	4.3122	2.7597	2.7755	3.4900	1.0958	4.3015	4.1230	3.0376	4.9832	4.5295	4.8668	3.7610	2.1503	3.0376	3.0779	3.8024	2.5858	3.7190	3.8024	4.3660	1.7730		1.7802
H26	2.8697	2.2097	2.7597	4.3122	3.4775	3.4900	2.7755	1.0958	3.7610	3.0376	2.1503	4.9832	4.8668	4.5295	4.3015	3.0376	4.1230	3.7190	4.3660	3.8024	3.0779	2.5858	3.8024	1.7730	1.7802

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.387	C1	C2	C7	111.387
C1	C2	C8	111.387	C1	C3	H9	109.372
C1	C3	H10	111.465	C1	C3	H11	111.465
C1	C4	H12	109.372	C1	C4	H13	111.465
C1	C4	H14	111.465	C1	C5	H15	109.372
C1	C5	H16	111.465	C1	C5	H17	111.465
C2	C1	C3	111.387	C2	C1	C4	111.387
C2	C1	C5	111.387	C2	C6	H18	109.372
C2	C6	H19	111.465	C2	C6	H20	111.465
C2	C7	H21	109.372	C2	C7	H22	111.465
C2	C7	H23	111.465	C2	C8	H24	109.372
C2	C8	H25	111.465	C2	C8	H26	111.465
C3	C1	C4	107.489	C3	C1	C5	107.489
C4	C1	C5	107.489	C6	C2	C7	107.489
C6	C2	C8	107.489	C7	C2	C8	107.489
H9	C3	H10	107.889	H9	C3	H11	107.889
H10	C3	H11	108.630	H12	C4	H13	107.889
H12	C4	H14	107.889	H13	C4	H14	108.630
H15	C5	H16	107.889	H15	C5	H17	107.889
H16	C5	H17	108.630	H18	C6	H19	107.889
H18	C6	H20	107.889	H19	C6	H20	108.630
H21	C7	H22	107.889	H21	C7	H23	107.889
H22	C7	H23	108.630	H24	C8	H25	107.889
H24	C8	H26	107.889	H25	C8	H26	108.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	-0.232
4	C	-0.232
5	C	-0.232
6	C	-0.232
7	C	-0.232
8	C	-0.232
9	H	0.073
10	H	0.074
11	H	0.074
12	H	0.073
13	H	0.074
14	H	0.074
15	H	0.073
16	H	0.074
17	H	0.074
18	H	0.073
19	H	0.074
20	H	0.074
21	H	0.073
22	H	0.074
23	H	0.074
24	H	0.073
25	H	0.074
26	H	0.074

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	-51.195	0.000	0.000
y	0.000	-51.195	0.000
z	0.000	0.000	-50.763

Traceless
	x	y	z
x	-0.216	0.000	0.000
y	0.000	-0.216	0.000
z	0.000	0.000	0.431

Polar
3z²-r²	0.862
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	6.247	0.000	0.000
y	0.000	6.247	0.000
z	0.000	0.000	6.823

<r²> (average value of r²) Å²

<r²>	302.152
(<r²>)^1/2	17.383

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

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