CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-236.723256
Energy at 298.15K	-236.738168
Nuclear repulsion energy	264.306307

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3007	41.62
2	A'	3052	3002	69.84
3	A'	3047	2997	61.54
4	A'	3042	2992	0.29
5	A'	2986	2937	21.70
6	A'	2977	2928	10.97
7	A'	2967	2918	34.32
8	A'	2951	2902	31.60
9	A'	1500	1476	11.69
10	A'	1492	1467	6.20
11	A'	1488	1463	5.08
12	A'	1469	1445	0.11
13	A'	1457	1433	0.02
14	A'	1405	1382	3.84
15	A'	1389	1366	6.76
16	A'	1373	1350	5.30
17	A'	1338	1316	0.12
18	A'	1249	1228	4.08
19	A'	1213	1193	9.03
20	A'	1075	1057	2.11
21	A'	1018	1001	2.88
22	A'	989	973	3.71
23	A'	920	905	1.31
24	A'	862	847	0.30
25	A'	702	690	0.43
26	A'	471	463	0.61
27	A'	394	387	0.02
28	A'	345	339	0.02
29	A'	266	262	0.07
30	A'	250	246	0.04
31	A"	3062	3011	33.94
32	A"	3049	2999	27.02
33	A"	3044	2994	29.81
34	A"	3041	2991	0.41
35	A"	2988	2939	20.50
36	A"	2970	2921	37.28
37	A"	1495	1470	0.05
38	A"	1483	1459	10.51
39	A"	1465	1441	0.22
40	A"	1460	1436	0.11
41	A"	1374	1351	7.84
42	A"	1308	1286	0.83
43	A"	1220	1200	1.66
44	A"	1079	1061	0.53
45	A"	978	962	0.62
46	A"	936	921	0.02
47	A"	922	906	0.40
48	A"	767	755	3.09
49	A"	405	399	0.02
50	A"	325	320	0.02
51	A"	281	276	0.00
52	A"	247	243	0.00
53	A"	207	204	0.01
54	A"	86	84	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40468.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 39800.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.14168	0.08225	0.08197

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.911	-1.075	0.000
C2	1.175	0.271	0.000
C3	-0.378	0.220	0.000
C4	-0.901	1.671	0.000
C5	-0.901	-0.499	1.260
C6	-0.901	-0.499	-1.260
H7	-2.006	1.695	0.000
H8	3.004	-0.918	0.000
H9	-0.529	-0.014	2.180
H10	-0.529	-0.014	-2.180
H11	-0.593	-1.559	1.287
H12	-0.593	-1.559	-1.287
H13	-2.006	-0.476	1.292
H14	-2.006	-0.476	-1.292
H15	1.668	-1.679	0.891
H16	1.668	-1.679	-0.891
H17	1.498	0.856	0.884
H18	1.498	0.856	-0.884
H19	-0.552	2.221	0.893
H20	-0.552	2.221	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5344	2.6298	3.9309	3.1352	3.1352	4.7981	1.1037	3.4397	3.4397	2.8564	2.8564	4.1677	4.1677	1.1037	1.1037	2.1639	2.1639	4.2108	4.2108
C2	1.5344		1.5537	2.5043	2.5481	2.5481	3.4856	2.1808	2.7813	2.7813	2.8513	2.8513	3.5137	3.5137	2.2001	2.2001	1.1082	1.1082	2.7537	2.7537
C3	2.6298	1.5537		1.5426	1.5421	1.5421	2.1975	3.5674	2.1975	2.1975	2.2059	2.2059	2.1919	2.1919	2.9299	2.9299	2.1692	2.1692	2.1982	2.1982
C4	3.9309	2.5043	1.5426		2.5091	2.5091	1.1050	4.6850	2.7798	2.7798	3.4902	3.4902	2.7383	2.7383	4.3148	4.3148	2.6840	2.6840	1.1052	1.1052
C5	3.1352	2.5481	1.5421	2.5091		2.5193	2.7609	4.1244	1.1054	3.4936	1.1039	2.7756	1.1049	2.7805	2.8512	3.5524	2.7815	3.4916	2.7670	3.4863
C6	3.1352	2.5481	1.5421	2.5091	2.5193		2.7609	4.1244	3.4936	1.1054	2.7756	1.1039	2.7805	1.1049	3.5524	2.8512	3.4916	2.7815	3.4863	2.7670
H7	4.7981	3.4856	2.1975	1.1050	2.7609	2.7609		5.6502	3.1392	3.1392	3.7740	3.7740	2.5268	2.5268	5.0675	5.0675	3.7104	3.7104	1.7853	1.7853
H8	1.1037	2.1808	3.5674	4.6850	4.1244	4.1244	5.6502		4.2480	4.2480	3.8730	3.8730	5.1919	5.1919	1.7772	1.7772	2.4887	2.4887	4.8261	4.8261
H9	3.4397	2.7813	2.1975	2.7798	1.1054	3.4936	3.1392	4.2480		4.3597	1.7857	3.7963	1.7843	3.8014	3.0430	4.1268	2.5580	3.7751	2.5788	3.7991
H10	3.4397	2.7813	2.1975	2.7798	3.4936	1.1054	3.1392	4.2480	4.3597		3.7963	1.7857	3.8014	1.7843	4.1268	3.0430	3.7751	2.5580	3.7991	2.5788
H11	2.8564	2.8513	2.2059	3.4902	1.1039	2.7756	3.7740	3.8730	1.7857	3.7963		2.5743	1.7800	3.1339	2.2980	3.1415	3.2195	3.8622	3.8005	4.3634
H12	2.8564	2.8513	2.2059	3.4902	2.7756	1.1039	3.7740	3.8730	3.7963	1.7857	2.5743		3.1339	1.7800	3.1415	2.2980	3.8622	3.2195	4.3634	3.8005
H13	4.1677	3.5137	2.1919	2.7383	1.1049	2.7805	2.5268	5.1919	1.7843	3.8014	1.7800	3.1339		2.5843	3.8861	4.4394	3.7708	4.3345	3.0899	3.7631
H14	4.1677	3.5137	2.1919	2.7383	2.7805	1.1049	2.5268	5.1919	3.8014	1.7843	3.1339	1.7800	2.5843		4.4394	3.8861	4.3345	3.7708	3.7631	3.0899
H15	1.1037	2.2001	2.9299	4.3148	2.8512	3.5524	5.0675	1.7772	3.0430	4.1268	2.2980	3.1415	3.8861	4.4394		1.7823	2.5410	3.0997	4.4878	4.8293
H16	1.1037	2.2001	2.9299	4.3148	3.5524	2.8512	5.0675	1.7772	4.1268	3.0430	3.1415	2.2980	4.4394	3.8861	1.7823		3.0997	2.5410	4.8293	4.4878
H17	2.1639	1.1082	2.1692	2.6840	2.7815	3.4916	3.7104	2.4887	2.5580	3.7751	3.2195	3.8622	3.7708	4.3345	2.5410	3.0997		1.7680	2.4633	3.0371
H18	2.1639	1.1082	2.1692	2.6840	3.4916	2.7815	3.7104	2.4887	3.7751	2.5580	3.8622	3.2195	4.3345	3.7708	3.0997	2.5410	1.7680		3.0371	2.4633
H19	4.2108	2.7537	2.1982	1.1052	2.7670	3.4863	1.7853	4.8261	2.5788	3.7991	3.8005	4.3634	3.0899	3.7631	4.4878	4.8293	2.4633	3.0371		1.7852
H20	4.2108	2.7537	2.1982	1.1052	3.4863	2.7670	1.7853	4.8261	3.7991	2.5788	4.3634	3.8005	3.7631	3.0899	4.8293	4.4878	3.0371	2.4633	1.7852

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.770	C1	C2	H17	108.867
C1	C2	H18	108.867	C2	C1	H8	110.449
C2	C1	H15	111.986	C2	C1	H16	111.986
C2	C3	C4	107.960	C2	C3	C5	110.785
C2	C3	C6	110.785	C3	C2	H17	107.987
C3	C2	H18	107.987	C3	C4	H7	111.121
C3	C4	H19	111.162	C3	C4	H20	111.162
C3	C5	H9	111.132	C3	C5	H11	111.890
C3	C5	H13	110.717	C3	C6	H10	111.132
C3	C6	H12	111.890	C3	C6	H14	110.717
C4	C3	C5	108.859	C4	C3	C6	108.859
C5	C3	C6	109.538	H7	C4	H19	107.751
H7	C4	H20	107.751	H8	C1	H15	107.241
H8	C1	H16	107.241	H9	C5	H11	107.860
H9	C5	H13	107.667	H10	C6	H12	107.860
H10	C6	H14	107.667	H11	C5	H13	107.387
H12	C6	H14	107.387	H15	C1	H16	107.693
H17	C2	H18	105.826	H19	C4	H20	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	-0.266
3	C	0.085
4	C	-0.475
5	C	-0.479
6	C	-0.479
7	H	0.149
8	H	0.156
9	H	0.149
10	H	0.149
11	H	0.154
12	H	0.154
13	H	0.150
14	H	0.150
15	H	0.159
16	H	0.159
17	H	0.139
18	H	0.139
19	H	0.150
20	H	0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.041	-0.004	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.329	0.161	0.000
y	0.161	-41.787	0.000
z	0.000	0.000	-41.456

Traceless
	x	y	z
x	0.292	0.161	0.000
y	0.161	-0.395	0.000
z	0.000	0.000	0.103

Polar
3z²-r²	0.205
x²-y²	0.458
xy	0.161
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.290	-0.434	0.000
y	-0.434	9.704	0.000
z	0.000	0.000	9.482

<r²> (average value of r²) Å²

<r²>	197.985
(<r²>)^1/2	14.071

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: PBEPBEultrafine/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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)