CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-237.124559
Energy at 298.15K	-237.139480
HF Energy	-237.124559
Nuclear repulsion energy	265.268113

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2994	53.66
2	A'	3096	2988	66.15
3	A'	3090	2982	82.03
4	A'	3084	2976	0.55
5	A'	3036	2929	24.19
6	A'	3023	2917	12.15
7	A'	3013	2908	39.97
8	A'	3005	2900	34.80
9	A'	1527	1474	8.31
10	A'	1520	1467	3.67
11	A'	1517	1464	3.60
12	A'	1498	1445	0.10
13	A'	1487	1435	0.10
14	A'	1433	1383	2.42
15	A'	1417	1368	3.24
16	A'	1397	1348	2.61
17	A'	1366	1318	0.72
18	A'	1273	1229	3.71
19	A'	1237	1194	7.53
20	A'	1093	1055	1.45
21	A'	1026	990	1.69
22	A'	1003	968	2.23
23	A'	928	896	0.56
24	A'	870	840	0.13
25	A'	705	680	0.26
26	A'	467	451	0.29
27	A'	382	368	0.08
28	A'	334	322	0.00
29	A'	251	242	0.03
30	A'	239	231	0.04
31	A"	3109	3000	42.32
32	A"	3094	2986	27.12
33	A"	3087	2979	36.53
34	A"	3084	2976	0.33
35	A"	3040	2934	21.16
36	A"	3017	2911	43.41
37	A"	1524	1470	0.13
38	A"	1513	1460	7.14
39	A"	1494	1442	0.05
40	A"	1490	1438	0.07
41	A"	1399	1350	3.95
42	A"	1334	1287	0.61
43	A"	1247	1203	2.02
44	A"	1104	1065	0.20
45	A"	991	957	0.48
46	A"	947	914	0.01
47	A"	931	899	0.08
48	A"	779	752	1.94
49	A"	395	381	0.06
50	A"	319	308	0.01
51	A"	273	264	0.00
52	A"	245	237	0.00
53	A"	198	191	0.01
54	A"	90	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41061.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39623.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.14239	0.08277	0.08248

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.899	-1.079	0.000
C2	1.172	0.272	0.000
C3	-0.375	0.221	0.000
C4	-0.897	1.670	0.000
C5	-0.897	-0.498	1.258
C6	-0.897	-0.498	-1.258
H7	-1.993	1.693	0.000
H8	2.983	-0.923	0.000
H9	-0.522	-0.017	2.169
H10	-0.522	-0.017	-2.169
H11	-0.593	-1.550	1.281
H12	-0.593	-1.550	-1.281
H13	-1.993	-0.471	1.291
H14	-1.993	-0.471	-1.291
H15	1.653	-1.675	0.885
H16	1.653	-1.675	-0.885
H17	1.495	0.848	0.878
H18	1.495	0.848	-0.878
H19	-0.549	2.215	0.886
H20	-0.549	2.215	-0.886

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		1.5341	2.6192	3.9211	3.1206	3.1206	4.7778	1.0951	3.4195	3.4195	2.8413	2.8413	4.1448	4.1448	1.0951	1.0951	2.1558	2.1558	4.1982	4.1982
C2	1.5341		1.5478	2.4969	2.5408	2.5408	3.4688	2.1700	2.7672	2.7672	2.8417	2.8417	3.4972	3.4972	2.1923	2.1923	1.0988	1.0988	2.7422	2.7422
C3	2.6192	1.5478		1.5408	1.5401	1.5401	2.1871	3.5476	2.1871	2.1871	2.1964	2.1964	2.1818	2.1818	2.9139	2.9139	2.1589	2.1589	2.1891	2.1891
C4	3.9211	2.4969	1.5408		2.5070	2.5070	1.0961	4.6669	2.7739	2.7739	3.4793	3.4793	2.7299	2.7299	4.2986	4.2986	2.6770	2.6770	1.0965	1.0965
C5	3.1206	2.5408	1.5401	2.5070		2.5164	2.7537	4.1010	1.0962	3.4812	1.0955	2.7653	1.0964	2.7744	2.8333	3.5328	2.7706	3.4779	2.7605	3.4754
C6	3.1206	2.5408	1.5401	2.5070	2.5164		2.7537	4.1010	3.4812	1.0962	2.7653	1.0955	2.7744	1.0964	3.5328	2.8333	3.4779	2.7706	3.4754	2.7605
H7	4.7778	3.4688	2.1871	1.0961	2.7537	2.7537		5.6215	3.1294	3.1294	3.7572	3.7572	2.5195	2.5195	5.0416	5.0416	3.6941	3.6941	1.7728	1.7728
H8	1.0951	2.1700	3.5476	4.6669	4.1010	4.1010	5.6215		4.2202	4.2202	3.8499	3.8499	5.1601	5.1601	1.7657	1.7657	2.4746	2.4746	4.8068	4.8068
H9	3.4195	2.7672	2.1871	2.7739	1.0962	3.4812	3.1294	4.2202		4.3383	1.7731	3.7759	1.7722	3.7867	3.0213	4.0994	2.5460	3.7552	2.5751	3.7838
H10	3.4195	2.7672	2.1871	2.7739	3.4812	1.0962	3.1294	4.2202	4.3383		3.7759	1.7731	3.7867	1.7722	4.0994	3.0213	3.7552	2.5460	3.7838	2.5751
H11	2.8413	2.8417	2.1964	3.4793	1.0955	2.7653	3.7572	3.8499	1.7731	3.7759		2.5618	1.7674	3.1203	2.2840	3.1225	3.2051	3.8434	3.7861	4.3443
H12	2.8413	2.8417	2.1964	3.4793	2.7653	1.0955	3.7572	3.8499	3.7759	1.7731	2.5618		3.1203	1.7674	3.1225	2.2840	3.8434	3.2051	4.3443	3.7861
H13	4.1448	3.4972	2.1818	2.7299	1.0964	2.7744	2.5195	5.1601	1.7722	3.7867	1.7674	3.1203		2.5812	3.8606	4.4128	3.7511	4.3132	3.0763	3.7465
H14	4.1448	3.4972	2.1818	2.7299	2.7744	1.0964	2.5195	5.1601	3.7867	1.7722	3.1203	1.7674	2.5812		4.4128	3.8606	4.3132	3.7511	3.7465	3.0763
H15	1.0951	2.1923	2.9139	4.2986	2.8333	3.5328	5.0416	1.7657	3.0213	4.0994	2.2840	3.1225	3.8606	4.4128		1.7696	2.5283	3.0823	4.4700	4.8079
H16	1.0951	2.1923	2.9139	4.2986	3.5328	2.8333	5.0416	1.7657	4.0994	3.0213	3.1225	2.2840	4.4128	3.8606	1.7696		3.0823	2.5283	4.8079	4.4700
H17	2.1558	1.0988	2.1589	2.6770	2.7706	3.4779	3.6941	2.4746	2.5460	3.7552	3.2051	3.8434	3.7511	4.3132	2.5283	3.0823		1.7562	2.4583	3.0257
H18	2.1558	1.0988	2.1589	2.6770	3.4779	2.7706	3.6941	2.4746	3.7552	2.5460	3.8434	3.2051	4.3132	3.7511	3.0823	2.5283	1.7562		3.0257	2.4583
H19	4.1982	2.7422	2.1891	1.0965	2.7605	3.4754	1.7728	4.8068	2.5751	3.7838	3.7861	4.3443	3.0763	3.7465	4.4700	4.8079	2.4583	3.0257		1.7716
H20	4.1982	2.7422	2.1891	1.0965	3.4754	2.7605	1.7728	4.8068	3.7838	2.5751	4.3443	3.7861	3.7465	3.0763	4.8079	4.4700	3.0257	2.4583	1.7716

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	116.399	C1	C2	H17	108.809
C1	C2	H18	108.809	C2	C1	H8	110.128
C2	C1	H15	111.904	C2	C1	H16	111.904
C2	C3	C4	107.890	C2	C3	C5	110.740
C2	C3	C6	110.740	C3	C2	H17	108.124
C3	C2	H18	108.124	C3	C4	H7	110.956
C3	C4	H19	111.088	C3	C4	H20	111.088
C3	C5	H9	111.002	C3	C5	H11	111.782
C3	C5	H13	110.566	C3	C6	H10	111.002
C3	C6	H12	111.782	C3	C6	H14	110.566
C4	C3	C5	108.925	C4	C3	C6	108.925
C5	C3	C6	109.567	H7	C4	H19	107.896
H7	C4	H20	107.896	H8	C1	H15	107.447
H8	C1	H16	107.447	H9	C5	H11	107.996
H9	C5	H13	107.855	H10	C6	H12	107.996
H10	C6	H14	107.855	H11	C5	H13	107.475
H12	C6	H14	107.475	H15	C1	H16	107.801
H17	C2	H18	106.101	H19	C4	H20	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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