CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-235.807652
Energy at 298.15K	-235.822941
Nuclear repulsion energy	264.573536

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3009	52.78
2	A'	3109	3000	74.14
3	A'	3107	2998	37.13
4	A'	3099	2990	0.32
5	A'	3056	2949	15.37
6	A'	3046	2939	10.46
7	A'	3035	2929	33.06
8	A'	3029	2922	18.18
9	A'	1583	1528	14.52
10	A'	1577	1522	8.63
11	A'	1571	1516	6.84
12	A'	1555	1500	0.28
13	A'	1542	1488	0.05
14	A'	1477	1425	2.99
15	A'	1459	1408	14.54
16	A'	1446	1395	7.01
17	A'	1400	1351	0.26
18	A'	1296	1250	6.46
19	A'	1258	1214	8.90
20	A'	1122	1083	4.77
21	A'	1048	1011	4.89
22	A'	1018	982	1.81
23	A'	942	909	1.49
24	A'	876	845	0.20
25	A'	702	677	0.44
26	A'	486	469	0.87
27	A'	407	393	0.01
28	A'	361	348	0.06
29	A'	280	271	0.06
30	A'	262	253	0.05
31	A"	3127	3018	34.15
32	A"	3111	3002	26.91
33	A"	3102	2993	27.83
34	A"	3098	2990	0.14
35	A"	3062	2954	11.64
36	A"	3039	2932	29.52
37	A"	1580	1525	0.23
38	A"	1569	1514	13.17
39	A"	1553	1498	0.19
40	A"	1547	1492	0.17
41	A"	1447	1396	12.30
42	A"	1374	1326	1.90
43	A"	1270	1225	2.68
44	A"	1139	1099	0.95
45	A"	1039	1002	1.31
46	A"	1000	965	0.01
47	A"	946	913	0.09
48	A"	811	782	4.05
49	A"	418	404	0.00
50	A"	343	331	0.02
51	A"	293	283	0.00
52	A"	261	252	0.00
53	A"	222	214	0.03
54	A"	99	95	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41858.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40388.9 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 B3LYP/3-21G

A	B	C
0.14166	0.08226	0.08207

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.192	0.000
C2	0.838	-0.876	0.000
C3	0.000	0.435	0.000
C4	0.984	1.631	0.000
C5	-0.887	0.520	1.264
C6	-0.887	0.520	-1.264
H7	0.434	2.580	0.000
H8	0.711	-3.051	0.000
H9	-0.271	0.450	2.170
H10	-0.271	0.450	-2.170
H11	-1.628	-0.285	1.283
H12	-1.628	-0.285	-1.283
H13	-1.422	1.477	1.285
H14	-1.422	1.477	-1.285
H15	-0.606	-2.268	0.888
H16	-0.606	-2.268	-0.888
H17	1.492	-0.859	0.883
H18	1.492	-0.859	-0.883
H19	1.625	1.602	0.890
H20	1.625	1.602	-0.890

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		1.5446	2.6274	3.9405	3.1299	3.1299	4.7892	1.0961	3.4318	3.4318	2.8342	2.8342	4.1502	4.1502	1.0948	1.0948	2.1671	2.1671	4.2109	4.2109
C2	1.5446		1.5562	2.5114	2.5541	2.5541	3.4795	2.1790	2.7742	2.7742	2.8424	2.8424	3.5069	3.5069	2.1937	2.1937	1.0990	1.0990	2.7479	2.7479
C3	2.6274	1.5562		1.5488	1.5465	1.5465	2.1884	3.5580	2.1867	2.1867	2.1948	2.1948	2.1818	2.1818	2.9093	2.9093	2.1634	2.1634	2.1895	2.1895
C4	3.9405	2.5114	1.5488		2.5162	2.5162	1.0966	4.6904	2.7713	2.7713	3.4847	3.4847	2.7323	2.7323	4.3037	4.3037	2.6902	2.6902	1.0969	1.0969
C5	3.1299	2.5541	1.5465	2.5162		2.5287	2.7541	4.1117	1.0969	3.4895	1.0952	2.7731	1.0966	2.7755	2.8279	3.5339	2.7758	3.4888	2.7600	3.4810
C6	3.1299	2.5541	1.5465	2.5162	2.5287		2.7541	4.1117	3.4895	1.0969	2.7731	1.0952	2.7755	1.0966	3.5339	2.8279	3.4888	2.7758	3.4810	2.7600
H7	4.7892	3.4795	2.1884	1.0966	2.7541	2.7541		5.6380	3.1216	3.1216	3.7563	3.7563	2.5128	2.5128	5.0375	5.0375	3.7045	3.7045	1.7792	1.7792
H8	1.0961	2.1790	3.5580	4.6904	4.1117	4.1117	5.6380		4.2341	4.2341	3.8429	3.8429	5.1678	5.1678	1.7705	1.7705	2.4896	2.4896	4.8250	4.8250
H9	3.4318	2.7742	2.1867	2.7713	1.0969	3.4895	3.1216	4.2341		4.3395	1.7794	3.7822	1.7783	3.7839	3.0234	4.1047	2.5450	3.7605	2.5618	3.7795
H10	3.4318	2.7742	2.1867	2.7713	3.4895	1.0969	3.1216	4.2341	4.3395		3.7822	1.7794	3.7839	1.7783	4.1047	3.0234	3.7605	2.5450	3.7795	2.5618
H11	2.8342	2.8424	2.1948	3.4847	1.0952	2.7731	3.7563	3.8429	1.7794	3.7822		2.5669	1.7744	3.1220	2.2658	3.1134	3.1977	3.8418	3.7815	4.3436
H12	2.8342	2.8424	2.1948	3.4847	2.7731	1.0952	3.7563	3.8429	3.7822	1.7794	2.5669		3.1220	1.7744	3.1134	2.2658	3.8418	3.1977	4.3436	3.7815
H13	4.1502	3.5069	2.1818	2.7323	1.0966	2.7755	2.5128	5.1678	1.7783	3.7839	1.7744	3.1220		2.5708	3.8538	4.4066	3.7564	4.3187	3.0751	3.7458
H14	4.1502	3.5069	2.1818	2.7323	2.7755	1.0966	2.5128	5.1678	3.7839	1.7783	3.1220	1.7744	2.5708		4.4066	3.8538	4.3187	3.7564	3.7458	3.0751
H15	1.0948	2.1937	2.9093	4.3037	2.8279	3.5339	5.0375	1.7705	3.0234	4.1047	2.2658	3.1134	3.8538	4.4066		1.7762	2.5276	3.0864	4.4672	4.8080
H16	1.0948	2.1937	2.9093	4.3037	3.5339	2.8279	5.0375	1.7705	4.1047	3.0234	3.1134	2.2658	4.4066	3.8538	1.7762		3.0864	2.5276	4.8080	4.4672
H17	2.1671	1.0990	2.1634	2.6902	2.7758	3.4888	3.7045	2.4896	2.5450	3.7605	3.1977	3.8418	3.7564	4.3187	2.5276	3.0864		1.7663	2.4643	3.0357
H18	2.1671	1.0990	2.1634	2.6902	3.4888	2.7758	3.7045	2.4896	3.7605	2.5450	3.8418	3.1977	4.3187	3.7564	3.0864	2.5276	1.7663		3.0357	2.4643
H19	4.2109	2.7479	2.1895	1.0969	2.7600	3.4810	1.7792	4.8250	2.5618	3.7795	3.7815	4.3436	3.0751	3.7458	4.4672	4.8080	2.4643	3.0357		1.7794
H20	4.2109	2.7479	2.1895	1.0969	3.4810	2.7600	1.7792	4.8250	3.7795	2.5618	4.3436	3.7815	3.7458	3.0751	4.8080	4.4672	3.0357	2.4643	1.7794

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	115.849	C1	C2	H17	108.956
C1	C2	H18	108.956	C2	C1	H8	110.051
C2	C1	H15	111.295	C2	C1	H16	111.295
C2	C3	C4	107.960	C2	C3	C5	110.808
C2	C3	C6	110.808	C3	C2	H17	107.892
C3	C2	H18	107.892	C3	C4	H7	110.462
C3	C4	H19	110.534	C3	C4	H20	110.534
C3	C5	H9	110.474	C3	C5	H11	111.215
C3	C5	H13	110.104	C3	C6	H10	110.474
C3	C6	H12	111.215	C3	C6	H14	110.104
C4	C3	C5	108.761	C4	C3	C6	108.761
C5	C3	C6	109.678	H7	C4	H19	108.413
H7	C4	H20	108.413	H8	C1	H15	107.824
H8	C1	H16	107.824	H9	C5	H11	108.534
H9	C5	H13	108.325	H10	C6	H12	108.534
H10	C6	H14	108.325	H11	C5	H13	108.103
H12	C6	H14	108.103	H15	C1	H16	108.421
H17	C2	H18	106.944	H19	C4	H20	108.411

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.565	-0.262
2	C	-0.323	-0.055
3	C	-0.150	0.522
4	C	-0.498	-0.576
5	C	-0.507	-0.494
6	C	-0.507	-0.494
7	H	0.179	0.149
8	H	0.186	0.079
9	H	0.179	0.118
10	H	0.179	0.118
11	H	0.185	0.119
12	H	0.185	0.119
13	H	0.181	0.115
14	H	0.181	0.115
15	H	0.188	0.065
16	H	0.188	0.065
17	H	0.180	0.022
18	H	0.180	0.022
19	H	0.180	0.127
20	H	0.180	0.127

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

	x	y	z	Total
	0.003	-0.031	0.000	0.031
CHELPG
AIM
ESP	-0.014	-0.025	0.000	0.028

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.697	-0.210	0.000
y	-0.210	-41.724	0.000
z	0.000	0.000	-41.627

Traceless
	x	y	z
x	-0.022	-0.210	0.000
y	-0.210	-0.062	0.000
z	0.000	0.000	0.083

Polar
3z²-r²	0.166
x²-y²	0.027
xy	-0.210
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	197.651
(<r²>)^1/2	14.059

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

using model chemistry: B3LYP/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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: B3LYP/3-21G

States and conformations

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