CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-313.767306
Energy at 298.15K
HF Energy	-313.767306
Nuclear repulsion energy	431.045431

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3039	3022	0.00
2	A_1g	2988	2972	0.00
3	A_1g	1546	1538	0.00
4	A_1g	1444	1436	0.00
5	A_1g	1252	1245	0.00
6	A_1g	842	837	0.00
7	A_1g	609	605	0.00
8	A_1g	374	371	0.00
9	A_1u	3054	3037	0.00
10	A_1u	1534	1526	0.00
11	A_1u	964	959	0.00
12	A_1u	282	281	0.00
13	A_1u	64i	64i	0.00
14	A_2g	3042	3025	0.00
15	A_2g	1500	1492	0.00
16	A_2g	952	947	0.00
17	A_2g	166	165	0.00
18	A_2u	3036	3019	144.47
19	A_2u	2980	2964	53.08
20	A_2u	1547	1539	27.44
21	A_2u	1421	1414	23.57
22	A_2u	1201	1194	40.94
23	A_2u	758	754	3.48
24	A_2u	466	463	0.44
25	E_g	3056	3039	0.00
25	E_g	3056	3039	0.00
26	E_g	3025	3008	0.00
26	E_g	3025	3008	0.00
27	E_g	2973	2957	0.00
27	E_g	2973	2957	0.00
28	E_g	1551	1543	0.00
28	E_g	1551	1543	0.00
29	E_g	1518	1510	0.00
29	E_g	1518	1510	0.00
30	E_g	1398	1390	0.00
30	E_g	1398	1390	0.00
31	E_g	1235	1228	0.00
31	E_g	1235	1228	0.00
32	E_g	1060	1054	0.00
32	E_g	1060	1054	0.00
33	E_g	901	896	0.00
33	E_g	901	896	0.00
34	E_g	453	451	0.00
34	E_g	453	451	0.00
35	E_g	378	376	0.00
35	E_g	378	376	0.00
36	E_g	227	226	0.00
36	E_g	227	226	0.00
37	E_u	3053	3036	108.03
37	E_u	3053	3036	108.01
38	E_u	3028	3011	4.65
38	E_u	3028	3011	4.65
39	E_u	2975	2959	35.49
39	E_u	2975	2959	35.46
40	E_u	1535	1526	9.82
40	E_u	1535	1526	9.82
41	E_u	1514	1506	0.88
41	E_u	1514	1506	0.88
42	E_u	1409	1401	14.62
42	E_u	1409	1401	14.62
43	E_u	1182	1175	9.85
43	E_u	1182	1175	9.85
44	E_u	1015	1010	0.67
44	E_u	1015	1010	0.67
45	E_u	899	894	1.28
45	E_u	899	894	1.28
46	E_u	375	372	0.26
46	E_u	375	372	0.26
47	E_u	302	300	0.00
47	E_u	302	300	0.00
48	E_u	230	228	0.03
48	E_u	230	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 52755.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 52465.5 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 BLYP/3-21G

A	B	C
0.07533	0.05360	0.05360

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

Geometric Data calculated at BLYP/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
C2	0.000	0.000	-0.803
C3	0.000	1.457	1.376
C4	-1.262	-0.729	1.376
C5	1.262	-0.729	1.376
C6	0.000	-1.457	-1.376
C7	-1.262	0.729	-1.376
C8	1.262	0.729	-1.376
H9	0.000	1.412	2.479
H10	-0.895	2.016	1.060
H11	0.895	2.016	1.060
H12	-1.223	-0.706	2.479
H13	-1.298	-1.783	1.060
H14	-2.193	-0.232	1.060
H15	1.223	-0.706	2.479
H16	2.193	-0.232	1.060
H17	1.298	-1.783	1.060
H18	0.000	-1.412	-2.479
H19	-0.895	-2.016	-1.060
H20	0.895	-2.016	-1.060
H21	-1.223	0.706	-2.479
H22	-1.298	1.783	-1.060
H23	-2.193	0.232	-1.060
H24	1.223	0.706	-2.479
H25	2.193	0.232	-1.060
H26	1.298	1.783	-1.060

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		1.6064	1.5658	1.5658	1.5658	2.6217	2.6217	2.6217	2.1917	2.2205	2.2205	2.1917	2.2205	2.2205	2.1917	2.2205	2.2205	3.5733	2.8872	2.8872	3.5733	2.8872	2.8872	3.5733	2.8872	2.8872
C2	1.6064		2.6217	2.6217	2.6217	1.5658	1.5658	1.5658	3.5733	2.8872	2.8872	3.5733	2.8872	2.8872	3.5733	2.8872	2.8872	2.1917	2.2205	2.2205	2.1917	2.2205	2.2205	2.1917	2.2205	2.2205
C3	1.5658	2.6217		2.5240	2.5240	4.0087	3.1144	3.1144	1.1039	1.1016	1.1016	2.7190	3.5050	2.7866	2.7190	2.7866	3.5050	4.8061	4.3356	4.3356	4.1139	2.7796	3.4994	4.1139	3.4994	2.7796
C4	1.5658	2.6217	2.5240		2.5240	3.1144	3.1144	4.0087	2.7190	2.7866	3.5050	1.1039	1.1016	1.1016	2.7190	3.5050	2.7866	4.1139	2.7796	3.4994	4.1139	3.4994	2.7796	4.8061	4.3356	4.3356
C5	1.5658	2.6217	2.5240	2.5240		3.1144	4.0087	3.1144	2.7190	3.5050	2.7866	2.7190	2.7866	3.5050	1.1039	1.1016	1.1016	4.1139	3.4994	2.7796	4.8061	4.3356	4.3356	4.1139	2.7796	3.4994
C6	2.6217	1.5658	4.0087	3.1144	3.1144		2.5240	2.5240	4.8061	4.3356	4.3356	4.1139	2.7796	3.4994	4.1139	3.4994	2.7796	1.1039	1.1016	1.1016	2.7190	3.5050	2.7866	2.7190	2.7866	3.5050
C7	2.6217	1.5658	3.1144	3.1144	4.0087	2.5240		2.5240	4.1139	2.7796	3.4994	4.1139	3.4994	2.7796	4.8061	4.3356	4.3356	2.7190	2.7866	3.5050	1.1039	1.1016	1.1016	2.7190	3.5050	2.7866
C8	2.6217	1.5658	3.1144	4.0087	3.1144	2.5240	2.5240		4.1139	3.4994	2.7796	4.8061	4.3356	4.3356	4.1139	2.7796	3.4994	2.7190	3.5050	2.7866	2.7190	2.7866	3.5050	1.1039	1.1016	1.1016
H9	2.1917	3.5733	1.1039	2.7190	2.7190	4.8061	4.1139	4.1139		1.7832	1.7832	2.4462	3.7296	3.0870	2.4462	3.0870	3.7296	5.7065	5.0079	5.0079	5.1556	3.7879	4.3277	5.1556	4.3277	3.7879
H10	2.2205	2.8872	1.1016	2.7866	3.5050	4.3356	2.7796	3.4994	1.7832		1.7907	3.0870	3.8201	2.5958	3.7296	3.8201	4.3865	5.0079	4.5548	4.8941	3.7879	2.1704	3.0593	4.3277	4.1490	3.0593
H11	2.2205	2.8872	1.1016	3.5050	2.7866	4.3356	3.4994	2.7796	1.7832	1.7907		3.7296	4.3865	3.8201	3.0870	2.5958	3.8201	5.0079	4.8941	4.5548	4.3277	3.0593	4.1490	3.7879	3.0593	2.1704
H12	2.1917	3.5733	2.7190	1.1039	2.7190	4.1139	4.1139	4.8061	2.4462	3.0870	3.7296		1.7832	1.7832	2.4462	3.7296	3.0870	5.1556	3.7879	4.3277	5.1556	4.3277	3.7879	5.7065	5.0079	5.0079
H13	2.2205	2.8872	3.5050	1.1016	2.7866	2.7796	3.4994	4.3356	3.7296	3.8201	4.3865	1.7832		1.7907	3.0870	3.8201	2.5958	3.7879	2.1704	3.0593	4.3277	4.1490	3.0593	5.0079	4.5548	4.8941
H14	2.2205	2.8872	2.7866	1.1016	3.5050	3.4994	2.7796	4.3356	3.0870	2.5958	3.8201	1.7832	1.7907		3.7296	4.3865	3.8201	4.3277	3.0593	4.1490	3.7879	3.0593	2.1704	5.0079	4.8941	4.5548
H15	2.1917	3.5733	2.7190	2.7190	1.1039	4.1139	4.8061	4.1139	2.4462	3.7296	3.0870	2.4462	3.0870	3.7296		1.7832	1.7832	5.1556	4.3277	3.7879	5.7065	5.0079	5.0079	5.1556	3.7879	4.3277
H16	2.2205	2.8872	2.7866	3.5050	1.1016	3.4994	4.3356	2.7796	3.0870	3.8201	2.5958	3.7296	3.8201	4.3865	1.7832		1.7907	4.3277	4.1490	3.0593	5.0079	4.5548	4.8941	3.7879	2.1704	3.0593
H17	2.2205	2.8872	3.5050	2.7866	1.1016	2.7796	4.3356	3.4994	3.7296	4.3865	3.8201	3.0870	2.5958	3.8201	1.7832	1.7907		3.7879	3.0593	2.1704	5.0079	4.8941	4.5548	4.3277	3.0593	4.1490
H18	3.5733	2.1917	4.8061	4.1139	4.1139	1.1039	2.7190	2.7190	5.7065	5.0079	5.0079	5.1556	3.7879	4.3277	5.1556	4.3277	3.7879		1.7832	1.7832	2.4462	3.7296	3.0870	2.4462	3.0870	3.7296
H19	2.8872	2.2205	4.3356	2.7796	3.4994	1.1016	2.7866	3.5050	5.0079	4.5548	4.8941	3.7879	2.1704	3.0593	4.3277	4.1490	3.0593	1.7832		1.7907	3.0870	3.8201	2.5958	3.7296	3.8201	4.3865
H20	2.8872	2.2205	4.3356	3.4994	2.7796	1.1016	3.5050	2.7866	5.0079	4.8941	4.5548	4.3277	3.0593	4.1490	3.7879	3.0593	2.1704	1.7832	1.7907		3.7296	4.3865	3.8201	3.0870	2.5958	3.8201
H21	3.5733	2.1917	4.1139	4.1139	4.8061	2.7190	1.1039	2.7190	5.1556	3.7879	4.3277	5.1556	4.3277	3.7879	5.7065	5.0079	5.0079	2.4462	3.0870	3.7296		1.7832	1.7832	2.4462	3.7296	3.0870
H22	2.8872	2.2205	2.7796	3.4994	4.3356	3.5050	1.1016	2.7866	3.7879	2.1704	3.0593	4.3277	4.1490	3.0593	5.0079	4.5548	4.8941	3.7296	3.8201	4.3865	1.7832		1.7907	3.0870	3.8201	2.5958
H23	2.8872	2.2205	3.4994	2.7796	4.3356	2.7866	1.1016	3.5050	4.3277	3.0593	4.1490	3.7879	3.0593	2.1704	5.0079	4.8941	4.5548	3.0870	2.5958	3.8201	1.7832	1.7907		3.7296	4.3865	3.8201
H24	3.5733	2.1917	4.1139	4.8061	4.1139	2.7190	2.7190	1.1039	5.1556	4.3277	3.7879	5.7065	5.0079	5.0079	5.1556	3.7879	4.3277	2.4462	3.7296	3.0870	2.4462	3.0870	3.7296		1.7832	1.7832
H25	2.8872	2.2205	3.4994	4.3356	2.7796	2.7866	3.5050	1.1016	4.3277	4.1490	3.0593	5.0079	4.5548	4.8941	3.7879	2.1704	3.0593	3.0870	3.8201	2.5958	3.7296	3.8201	4.3865	1.7832		1.7907
H26	2.8872	2.2205	2.7796	4.3356	3.4994	3.5050	2.7866	1.1016	3.7879	3.0593	2.1704	5.0079	4.8941	4.5548	4.3277	3.0593	4.1490	3.7296	4.3865	3.8201	3.0870	2.5958	3.8201	1.7832	1.7907

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.467	C1	C2	C7	111.467
C1	C2	C8	111.467	C1	C3	H9	109.137
C1	C3	H10	111.514	C1	C3	H11	111.514
C1	C4	H12	109.137	C1	C4	H13	111.513
C1	C4	H14	111.514	C1	C5	H15	109.137
C1	C5	H16	111.514	C1	C5	H17	111.513
C2	C1	C3	111.467	C2	C1	C4	111.467
C2	C1	C5	111.467	C2	C6	H18	109.137
C2	C6	H19	111.514	C2	C6	H20	111.514
C2	C7	H21	109.137	C2	C7	H22	111.513
C2	C7	H23	111.514	C2	C8	H24	109.137
C2	C8	H25	111.514	C2	C8	H26	111.513
C3	C1	C4	107.404	C3	C1	C5	107.404
C4	C1	C5	107.404	C6	C2	C7	107.404
C6	C2	C8	107.404	C7	C2	C8	107.404
H9	C3	H10	107.903	H9	C3	H11	107.903
H10	C3	H11	108.739	H12	C4	H13	107.903
H12	C4	H14	107.903	H13	C4	H14	108.739
H15	C5	H16	107.903	H15	C5	H17	107.903
H16	C5	H17	108.739	H18	C6	H19	107.903
H18	C6	H20	107.903	H19	C6	H20	108.739
H21	C7	H22	107.903	H21	C7	H23	107.903
H22	C7	H23	108.739	H24	C8	H25	107.903
H24	C8	H26	107.903	H25	C8	H26	108.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.489
4	C	-0.489
5	C	-0.489
6	C	-0.489
7	C	-0.489
8	C	-0.489
9	H	0.168
10	H	0.173
11	H	0.173
12	H	0.168
13	H	0.173
14	H	0.173
15	H	0.168
16	H	0.173
17	H	0.173
18	H	0.168
19	H	0.173
20	H	0.173
21	H	0.168
22	H	0.173
23	H	0.173
24	H	0.168
25	H	0.173
26	H	0.173

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	-55.246	0.000	0.000
y	0.000	-55.246	0.000
z	0.000	0.000	-54.987

Traceless
	x	y	z
x	-0.130	0.000	0.000
y	0.000	-0.130	0.000
z	0.000	0.000	0.259

Polar
3z²-r²	0.518
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	11.701	0.000	0.000
y	0.000	11.702	0.000
z	0.000	0.000	12.995

<r²> (average value of r²) Å²

<r²>	307.524
(<r²>)^1/2	17.536

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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