CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-235.294047
Energy at 298.15K	-235.309605
Nuclear repulsion energy	265.194191

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2955	112.95
2	A'	3270	2944	206.07
3	A'	3266	2941	18.53
4	A'	3258	2933	5.79
5	A'	3203	2884	13.54
6	A'	3192	2874	50.74
7	A'	3181	2864	101.87
8	A'	3178	2861	8.28
9	A'	1666	1500	19.53
10	A'	1659	1494	12.77
11	A'	1656	1491	8.03
12	A'	1643	1479	0.00
13	A'	1634	1471	0.55
14	A'	1581	1423	5.00
15	A'	1567	1411	12.84
16	A'	1552	1397	10.17
17	A'	1515	1364	0.75
18	A'	1413	1272	5.62
19	A'	1363	1227	7.75
20	A'	1202	1082	3.19
21	A'	1119	1007	4.97
22	A'	1114	1003	1.35
23	A'	1017	916	0.89
24	A'	945	851	0.25
25	A'	747	673	0.21
26	A'	523	471	0.35
27	A'	440	396	0.01
28	A'	382	344	0.03
29	A'	286	258	0.02
30	A'	270	243	0.03
31	A"	3289	2962	67.50
32	A"	3272	2946	93.93
33	A"	3263	2938	29.77
34	A"	3256	2932	1.24
35	A"	3222	2901	18.64
36	A"	3183	2866	68.12
37	A"	1662	1496	0.00
38	A"	1652	1487	17.79
39	A"	1638	1475	0.41
40	A"	1633	1470	0.07
41	A"	1554	1399	14.70
42	A"	1462	1316	1.75
43	A"	1373	1237	2.99
44	A"	1214	1093	0.40
45	A"	1104	994	1.05
46	A"	1062	956	0.01
47	A"	1018	917	0.03
48	A"	863	777	3.59
49	A"	451	406	0.00
50	A"	356	320	0.01
51	A"	299	270	0.00
52	A"	261	235	0.00
53	A"	209	188	0.00
54	A"	88	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44250.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 39843.5 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 HF/SDD

A	B	C
0.14211	0.08228	0.08197

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.198	0.000
C2	0.826	-0.880	0.000
C3	0.000	0.435	0.000
C4	0.995	1.619	0.000
C5	-0.887	0.532	1.261
C6	-0.887	0.532	-1.261
H7	0.468	2.569	0.000
H8	0.712	-3.042	0.000
H9	-0.291	0.437	2.164
H10	-0.291	0.437	-2.164
H11	-1.647	-0.241	1.278
H12	-1.647	-0.241	-1.278
H13	-1.394	1.491	1.297
H14	-1.394	1.491	-1.297
H15	-0.600	-2.290	0.877
H16	-0.600	-2.290	-0.877
H17	1.478	-0.870	0.870
H18	1.478	-0.870	-0.870
H19	1.633	1.591	0.878
H20	1.633	1.591	-0.878

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		1.5392	2.6334	3.9370	3.1435	3.1435	4.7866	1.0855	3.4251	3.4251	2.8769	2.8769	4.1615	4.1615	1.0840	1.0840	2.1487	2.1487	4.2072	4.2072
C2	1.5392		1.5533	2.5051	2.5527	2.5527	3.4674	2.1648	2.7689	2.7689	2.8560	2.8560	3.4974	3.4974	2.1885	2.1885	1.0875	1.0875	2.7446	2.7446
C3	2.6334	1.5533		1.5461	1.5445	1.5445	2.1841	3.5496	2.1838	2.1838	2.1917	2.1917	2.1770	2.1770	2.9253	2.9253	2.1553	2.1553	2.1850	2.1850
C4	3.9370	2.5051	1.5461		2.5121	2.5121	1.0857	4.6697	2.7808	2.7808	3.4742	3.4742	2.7206	2.7206	4.3120	4.3120	2.6808	2.6808	1.0859	1.0859
C5	3.1435	2.5527	1.5445	2.5121		2.5221	2.7521	4.1134	1.0862	3.4780	1.0840	2.7611	1.0858	2.7784	2.8623	3.5521	2.7765	3.4783	2.7600	3.4708
C6	3.1435	2.5527	1.5445	2.5121	2.5221		2.7521	4.1134	3.4780	1.0862	2.7611	1.0840	2.7784	1.0858	3.5521	2.8623	3.4783	2.7765	3.4708	2.7600
H7	4.7866	3.4674	2.1841	1.0857	2.7521	2.7521		5.6160	3.1310	3.1310	3.7417	3.7417	2.5118	2.5118	5.0515	5.0515	3.6880	3.6880	1.7556	1.7556
H8	1.0855	2.1648	3.5496	4.6697	4.1134	4.1134	5.6160		4.2186	4.2186	3.8791	3.8791	5.1641	5.1641	1.7485	1.7485	2.4620	2.4620	4.8051	4.8051
H9	3.4251	2.7689	2.1838	2.7808	1.0862	3.4780	3.1310	4.2186		4.3286	1.7559	3.7617	1.7550	3.7823	3.0316	4.0970	2.5519	3.7478	2.5861	3.7801
H10	3.4251	2.7689	2.1838	2.7808	3.4780	1.0862	3.1310	4.2186	4.3286		3.7617	1.7559	3.7823	1.7550	4.0970	3.0316	3.7478	2.5519	3.7801	2.5861
H11	2.8769	2.8560	2.1917	3.4742	1.0840	2.7611	3.7417	3.8791	1.7559	3.7617		2.5568	1.7504	3.1136	2.3359	3.1532	3.2135	3.8440	3.7782	4.3318
H12	2.8769	2.8560	2.1917	3.4742	2.7611	1.0840	3.7417	3.8791	3.7617	1.7559	2.5568		3.1136	1.7504	3.1532	2.3359	3.8440	3.2135	4.3318	3.7782
H13	4.1615	3.4974	2.1770	2.7206	1.0858	2.7784	2.5118	5.1641	1.7550	3.7823	1.7504	3.1136		2.5934	3.8864	4.4333	3.7422	4.3032	3.0572	3.7283
H14	4.1615	3.4974	2.1770	2.7206	2.7784	1.0858	2.5118	5.1641	3.7823	1.7550	3.1136	1.7504	2.5934		4.4333	3.8864	4.3032	3.7422	3.7283	3.0572
H15	1.0840	2.1885	2.9253	4.3120	2.8623	3.5521	5.0515	1.7485	3.0316	4.0970	2.3359	3.1532	3.8864	4.4333		1.7546	2.5168	3.0640	4.4781	4.8098
H16	1.0840	2.1885	2.9253	4.3120	3.5521	2.8623	5.0515	1.7485	4.0970	3.0316	3.1532	2.3359	4.4333	3.8864	1.7546		3.0640	2.5168	4.8098	4.4781
H17	2.1487	1.0875	2.1553	2.6808	2.7765	3.4783	3.6880	2.4620	2.5519	3.7478	3.2135	3.8440	3.7422	4.3032	2.5168	3.0640		1.7404	2.4665	3.0232
H18	2.1487	1.0875	2.1553	2.6808	3.4783	2.7765	3.6880	2.4620	3.7478	2.5519	3.8440	3.2135	4.3032	3.7422	3.0640	2.5168	1.7404		3.0232	2.4665
H19	4.2072	2.7446	2.1850	1.0859	2.7600	3.4708	1.7556	4.8051	2.5861	3.7801	3.7782	4.3318	3.0572	3.7283	4.4781	4.8098	2.4665	3.0232		1.7560
H20	4.2072	2.7446	2.1850	1.0859	3.4708	2.7600	1.7556	4.8051	3.7801	2.5861	4.3318	3.7782	3.7283	3.0572	4.8098	4.4781	3.0232	2.4665	1.7560

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	116.758	C1	C2	H17	108.550
C1	C2	H18	108.550	C2	C1	H8	109.923
C2	C1	H15	111.916	C2	C1	H16	111.916
C2	C3	C4	107.853	C2	C3	C5	110.983
C2	C3	C6	110.983	C3	C2	H17	108.107
C3	C2	H18	108.107	C3	C4	H7	110.966
C3	C4	H19	111.025	C3	C4	H20	111.025
C3	C5	H9	111.020	C3	C5	H11	111.783
C3	C5	H13	110.499	C3	C6	H10	111.020
C3	C6	H12	111.783	C3	C6	H14	110.499
C4	C3	C5	108.746	C4	C3	C6	108.746
C5	C3	C6	109.462	H7	C4	H19	107.888
H7	C4	H20	107.888	H8	C1	H15	107.410
H8	C1	H16	107.410	H9	C5	H11	108.017
H9	C5	H13	107.809	H10	C6	H12	108.017
H10	C6	H14	107.809	H11	C5	H13	107.550
H12	C6	H14	107.550	H15	C1	H16	108.058
H17	C2	H18	106.291	H19	C4	H20	107.907

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.610
2	C	-0.278
3	C	0.272
4	C	-0.593
5	C	-0.607
6	C	-0.607
7	H	0.174
8	H	0.180
9	H	0.172
10	H	0.172
11	H	0.179
12	H	0.179
13	H	0.174
14	H	0.174
15	H	0.179
16	H	0.179
17	H	0.158
18	H	0.158
19	H	0.173
20	H	0.173

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

	x	y	z	Total
	0.049	-0.031	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.467	-0.343	0.000
y	-0.343	-42.638	0.000
z	0.000	0.000	-42.349

Traceless
	x	y	z
x	0.026	-0.343	0.000
y	-0.343	-0.230	0.000
z	0.000	0.000	0.203

Polar
3z²-r²	0.407
x²-y²	0.170
xy	-0.343
xz	0.000
yz	0.000

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

	x	y	z
x	9.522	0.018	0.000
y	0.018	8.755	0.000
z	0.000	0.000	8.770

<r²> (average value of r²) Å²

<r²>	198.063
(<r²>)^1/2	14.073

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

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