CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-312.368470
Energy at 298.15K
HF Energy	-311.702819
Nuclear repulsion energy	435.993280

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3216	2992	0.00
2	A_1g	3161	2941	0.00
3	A_1g	1650	1535	0.00
4	A_1g	1557	1448	0.00
5	A_1g	1377	1282	0.00
6	A_1g	935	870	0.00
7	A_1g	660	614	0.00
8	A_1g	400	372	0.00
9	A_1u	3235	3010	0.00
10	A_1u	1636	1523	0.00
11	A_1u	1045	972	0.00
12	A_1u	304	283	0.00
13	A_1u	76i	71i	0.00
14	A_2g	3214	2991	0.00
15	A_2g	1607	1495	0.00
16	A_2g	1029	957	0.00
17	A_2g	203	189	0.00
18	A_2u	3208	2985	139.78
19	A_2u	3147	2928	38.47
20	A_2u	1652	1538	30.15
21	A_2u	1535	1429	26.21
22	A_2u	1300	1210	29.73
23	A_2u	814	757	3.05
24	A_2u	508	473	0.37
25	E_g	3235	3010	0.00
25	E_g	3235	3010	0.00
26	E_g	3199	2976	0.00
26	E_g	3199	2976	0.00
27	E_g	3142	2924	0.00
27	E_g	3142	2924	0.00
28	E_g	1653	1538	0.00
28	E_g	1653	1538	0.00
29	E_g	1623	1510	0.00
29	E_g	1623	1510	0.00
30	E_g	1512	1407	0.00
30	E_g	1512	1407	0.00
31	E_g	1344	1250	0.00
31	E_g	1344	1250	0.00
32	E_g	1149	1069	0.00
32	E_g	1149	1069	0.00
33	E_g	979	911	0.00
33	E_g	979	911	0.00
34	E_g	493	459	0.00
34	E_g	493	459	0.00
35	E_g	411	383	0.00
35	E_g	411	383	0.00
36	E_g	261	242	0.00
36	E_g	261	242	0.00
37	E_u	3228	3004	98.16
37	E_u	3228	3004	98.16
38	E_u	3202	2980	1.04
38	E_u	3202	2980	1.04
39	E_u	3146	2927	27.06
39	E_u	3146	2927	27.06
40	E_u	1637	1524	13.42
40	E_u	1637	1524	13.42
41	E_u	1619	1506	0.90
41	E_u	1619	1506	0.90
42	E_u	1523	1417	20.22
42	E_u	1523	1417	20.22
43	E_u	1282	1193	6.55
43	E_u	1282	1193	6.55
44	E_u	1099	1023	0.61
44	E_u	1099	1023	0.61
45	E_u	978	910	1.29
45	E_u	978	910	1.29
46	E_u	409	381	0.21
46	E_u	409	381	0.21
47	E_u	317	295	0.01
47	E_u	317	295	0.01
48	E_u	276	257	0.02
48	E_u	276	257	0.02

Unscaled Zero Point Vibrational Energy (zpe) 56374.0 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 52456.0 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 CID/3-21G*

A	B	C
0.07702	0.05487	0.05487

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

Geometric Data calculated at CID/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.441	1.360
C4	-1.248	-0.721	1.360
C5	1.248	-0.721	1.360
C6	0.000	-1.441	-1.360
C7	-1.248	0.721	-1.360
C8	1.248	0.721	-1.360
H9	0.000	1.391	2.450
H10	-0.886	1.994	1.051
H11	0.886	1.994	1.051
H12	-1.205	-0.695	2.450
H13	-1.284	-1.764	1.051
H14	-2.170	-0.230	1.051
H15	1.205	-0.695	2.450
H16	2.170	-0.230	1.051
H17	1.284	-1.764	1.051
H18	0.000	-1.391	-2.450
H19	-0.886	-1.994	-1.051
H20	0.886	-1.994	-1.051
H21	-1.205	0.695	-2.450
H22	-1.284	1.764	-1.051
H23	-2.170	0.230	-1.051
H24	1.205	0.695	-2.450
H25	2.170	0.230	-1.051
H26	1.284	1.764	-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		1.5778	1.5505	1.5505	1.5505	2.5877	2.5877	2.5877	2.1667	2.1977	2.1977	2.1667	2.1977	2.1976	2.1667	2.1976	2.1977	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542
C2	1.5778		2.5877	2.5877	2.5877	1.5505	1.5505	1.5505	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	2.1667	2.1977	2.1977	2.1667	2.1977	2.1976	2.1667	2.1976	2.1977
C3	1.5505	2.5877		2.4967	2.4967	3.9637	3.0786	3.0786	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508
C4	1.5505	2.5877	2.4967		2.4967	3.0786	3.0786	3.9637	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897
C5	1.5505	2.5877	2.4967	2.4967		3.0786	3.9637	3.0786	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626
C6	2.5877	1.5505	3.9637	3.0786	3.0786		2.4967	2.4967	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670
C7	2.5877	1.5505	3.0786	3.0786	3.9637	2.4967		2.4967	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563
C8	2.5877	1.5505	3.0786	3.9637	3.0786	2.4967	2.4967		4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888
H9	2.1667	3.5252	1.0913	2.6843	2.6843	4.7477	4.0653	4.0653		1.7624	1.7624	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480
H10	2.1977	2.8542	1.0888	2.7563	3.4670	4.2897	2.7508	3.4626	1.7624		1.7715	3.0484	3.7792	2.5681	3.6824	3.7792	4.3396	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299
H11	2.1977	2.8542	1.0888	3.4670	2.7563	4.2897	3.4626	2.7508	1.7624	1.7715		3.6824	4.3396	3.7792	3.0484	2.5681	3.7792	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520
H12	2.1667	3.5252	2.6843	1.0913	2.6843	4.0653	4.0653	4.7477	2.4090	3.0484	3.6824		1.7624	1.7624	2.4090	3.6824	3.0484	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499
H13	2.1977	2.8542	3.4670	1.0888	2.7563	2.7508	3.4626	4.2897	3.6824	3.7792	4.3396	1.7624		1.7715	3.0484	3.7793	2.5681	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439
H14	2.1976	2.8542	2.7563	1.0888	3.4670	3.4626	2.7508	4.2897	3.0484	2.5681	3.7792	1.7624	1.7715		3.6824	4.3396	3.7793	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083
H15	2.1667	3.5252	2.6843	2.6843	1.0913	4.0653	4.7477	4.0653	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824		1.7624	1.7624	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797
H16	2.1976	2.8542	2.7563	3.4670	1.0888	3.4626	4.2897	2.7508	3.0484	3.7792	2.5681	3.6824	3.7793	4.3396	1.7624		1.7715	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299
H17	2.1977	2.8542	3.4670	2.7563	1.0888	2.7508	4.2897	3.4626	3.6824	4.3396	3.7792	3.0484	2.5681	3.7793	1.7624	1.7715		3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071
H18	3.5252	2.1667	4.7477	4.0653	4.0653	1.0913	2.6843	2.6843	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480		1.7624	1.7624	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824
H19	2.8542	2.1977	4.2897	2.7508	3.4626	1.0888	2.7563	3.4670	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	1.7624		1.7715	3.0484	3.7792	2.5681	3.6824	3.7792	4.3396
H20	2.8542	2.1977	4.2897	3.4626	2.7508	1.0888	3.4670	2.7563	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	1.7624	1.7715		3.6824	4.3396	3.7792	3.0484	2.5681	3.7792
H21	3.5252	2.1667	4.0653	4.0653	4.7477	2.6843	1.0913	2.6843	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	2.4090	3.0484	3.6824		1.7624	1.7624	2.4090	3.6824	3.0484
H22	2.8542	2.1977	2.7508	3.4626	4.2897	3.4670	1.0888	2.7563	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.6824	3.7792	4.3396	1.7624		1.7715	3.0484	3.7793	2.5681
H23	2.8542	2.1976	3.4626	2.7508	4.2897	2.7563	1.0888	3.4670	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	3.0484	2.5681	3.7792	1.7624	1.7715		3.6824	4.3396	3.7793
H24	3.5252	2.1667	4.0653	4.7477	4.0653	2.6843	2.6843	1.0913	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824		1.7624	1.7624
H25	2.8542	2.1976	3.4626	4.2897	2.7508	2.7563	3.4670	1.0888	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	3.0484	3.7792	2.5681	3.6824	3.7793	4.3396	1.7624		1.7715
H26	2.8542	2.1977	2.7508	4.2897	3.4626	3.4670	2.7563	1.0888	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.6824	4.3396	3.7792	3.0484	2.5681	3.7793	1.7624	1.7715

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.617	C1	C2	C7	111.617
C1	C2	C8	111.617	C1	C3	H9	108.959
C1	C3	H10	111.550	C1	C3	H11	111.550
C1	C4	H12	108.959	C1	C4	H13	111.550
C1	C4	H14	111.550	C1	C5	H15	108.959
C1	C5	H16	111.550	C1	C5	H17	111.550
C2	C1	C3	111.617	C2	C1	C4	111.617
C2	C1	C5	111.617	C2	C6	H18	108.959
C2	C6	H19	111.550	C2	C6	H20	111.550
C2	C7	H21	108.959	C2	C7	H22	111.550
C2	C7	H23	111.550	C2	C8	H24	108.959
C2	C8	H25	111.550	C2	C8	H26	111.550
C3	C1	C4	107.243	C3	C1	C5	107.243
C4	C1	C5	107.243	C6	C2	C7	107.243
C6	C2	C8	107.243	C7	C2	C8	107.243
H9	C3	H10	107.880	H9	C3	H11	107.880
H10	C3	H11	108.886	H12	C4	H13	107.880
H12	C4	H14	107.880	H13	C4	H14	108.886
H15	C5	H16	107.880	H15	C5	H17	107.880
H16	C5	H17	108.886	H18	C6	H19	107.880
H18	C6	H20	107.880	H19	C6	H20	108.886
H21	C7	H22	107.880	H21	C7	H23	107.880
H22	C7	H23	108.886	H24	C8	H25	107.880
H24	C8	H26	107.880	H25	C8	H26	108.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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