CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-236.923527
Energy at 298.15K	-236.938581
Nuclear repulsion energy	266.880588

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	2996	40.87
2	A'	3149	2990	62.62
3	A'	3143	2984	70.34
4	A'	3138	2979	0.98
5	A'	3081	2925	21.04
6	A'	3069	2913	10.06
7	A'	3060	2905	34.62
8	A'	3051	2896	32.92
9	A'	1546	1468	10.89
10	A'	1538	1460	8.19
11	A'	1535	1457	5.73
12	A'	1516	1439	0.20
13	A'	1505	1429	0.15
14	A'	1451	1377	4.41
15	A'	1435	1363	6.56
16	A'	1421	1349	6.89
17	A'	1389	1319	0.08
18	A'	1300	1234	2.99
19	A'	1261	1197	7.07
20	A'	1108	1052	1.73
21	A'	1052	998	2.64
22	A'	1018	966	3.58
23	A'	952	903	1.07
24	A'	894	849	0.20
25	A'	727	690	0.45
26	A'	479	455	0.46
27	A'	395	375	0.09
28	A'	345	328	0.01
29	A'	273	259	0.03
30	A'	245	233	0.07
31	A"	3161	3000	29.32
32	A"	3146	2987	28.15
33	A"	3140	2981	33.53
34	A"	3138	2979	1.11
35	A"	3090	2934	20.29
36	A"	3063	2908	37.94
37	A"	1542	1464	0.09
38	A"	1529	1452	10.83
39	A"	1511	1434	0.49
40	A"	1508	1431	0.13
41	A"	1423	1351	9.74
42	A"	1353	1284	0.31
43	A"	1265	1201	1.28
44	A"	1113	1057	0.34
45	A"	1010	959	0.51
46	A"	963	914	0.06
47	A"	952	904	0.32
48	A"	790	750	2.67
49	A"	405	385	0.09
50	A"	334	317	0.01
51	A"	289	274	0.00
52	A"	257	244	0.00
53	A"	202	192	0.01
54	A"	81	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41747.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 39631.2 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 B1B95/6-31G*

A	B	C
0.14430	0.08401	0.08372

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	-1.076	0.000
C2	1.166	0.269	0.000
C3	-0.372	0.222	0.000
C4	-0.889	1.661	0.000
C5	-0.889	-0.493	1.248
C6	-0.889	-0.493	-1.248
H7	-1.984	1.686	0.000
H8	2.963	-0.936	0.000
H9	-0.512	-0.017	2.159
H10	-0.512	-0.017	-2.159
H11	-0.587	-1.543	1.267
H12	-0.587	-1.543	-1.267
H13	-1.983	-0.465	1.285
H14	-1.983	-0.465	-1.285
H15	1.628	-1.670	0.883
H16	1.628	-1.670	-0.883
H17	1.489	0.845	0.876
H18	1.489	0.845	-0.876
H19	-0.542	2.204	0.884
H20	-0.542	2.204	-0.884

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		1.5226	2.5989	3.8936	3.0929	3.0929	4.7488	1.0930	3.3921	3.3921	2.8120	2.8120	4.1162	4.1162	1.0932	1.0932	2.1472	2.1472	4.1724	4.1724
C2	1.5226		1.5387	2.4827	2.5227	2.5227	3.4537	2.1639	2.7499	2.7499	2.8219	2.8219	3.4793	3.4793	2.1798	2.1798	1.0972	1.0972	2.7288	2.7288
C3	2.5989	1.5387		1.5290	1.5289	1.5289	2.1769	3.5307	2.1771	2.1771	2.1838	2.1838	2.1722	2.1722	2.8912	2.8912	2.1493	2.1493	2.1772	2.1772
C4	3.8936	2.4827	1.5290		2.4893	2.4893	1.0944	4.6466	2.7604	2.7604	3.4590	3.4590	2.7138	2.7138	4.2676	4.2676	2.6633	2.6633	1.0946	1.0946
C5	3.0929	2.5227	1.5289	2.4893		2.4968	2.7386	4.0744	1.0948	3.4615	1.0935	2.7429	1.0943	2.7595	2.8032	3.5024	2.7544	3.4586	2.7437	3.4560
C6	3.0929	2.5227	1.5289	2.4893	2.4968		2.7386	4.0744	3.4615	1.0948	2.7429	1.0935	2.7595	1.0943	3.5024	2.8032	3.4586	2.7544	3.4560	2.7437
H7	4.7488	3.4537	2.1769	1.0944	2.7386	2.7386		5.5988	3.1185	3.1185	3.7392	3.7392	2.5048	2.5048	5.0082	5.0082	3.6792	3.6792	1.7691	1.7691
H8	1.0930	2.1639	3.5307	4.6466	4.0744	4.0744	5.5988		4.1940	4.1940	3.8183	3.8183	5.1322	5.1322	1.7609	1.7609	2.4723	2.4723	4.7890	4.7890
H9	3.3921	2.7499	2.1771	2.7604	1.0948	3.4615	3.1185	4.1940		4.3188	1.7697	3.7519	1.7684	3.7719	2.9906	4.0706	2.5291	3.7369	2.5614	3.7682
H10	3.3921	2.7499	2.1771	2.7604	3.4615	1.0948	3.1185	4.1940	4.3188		3.7519	1.7697	3.7719	1.7684	4.0706	2.9906	3.7369	2.5291	3.7682	2.5614
H11	2.8120	2.8219	2.1838	3.4590	1.0935	2.7429	3.7392	3.8183	1.7697	3.7519		2.5343	1.7642	3.1025	2.2518	3.0896	3.1887	3.8221	3.7676	4.3217
H12	2.8120	2.8219	2.1838	3.4590	2.7429	1.0935	3.7392	3.8183	3.7519	1.7697	2.5343		3.1025	1.7642	3.0896	2.2518	3.8221	3.1887	4.3217	3.7676
H13	4.1162	3.4793	2.1722	2.7138	1.0943	2.7595	2.5048	5.1322	1.7684	3.7719	1.7642	3.1025		2.5701	3.8280	4.3808	3.7334	4.2944	3.0595	3.7291
H14	4.1162	3.4793	2.1722	2.7138	2.7595	1.0943	2.5048	5.1322	3.7719	1.7684	3.1025	1.7642	2.5701		4.3808	3.8280	4.2944	3.7334	3.7291	3.0595
H15	1.0932	2.1798	2.8912	4.2676	2.8032	3.5024	5.0082	1.7609	2.9906	4.0706	2.2518	3.0896	3.8280	4.3808		1.7658	2.5185	3.0720	4.4407	4.7794
H16	1.0932	2.1798	2.8912	4.2676	3.5024	2.8032	5.0082	1.7609	4.0706	2.9906	3.0896	2.2518	4.3808	3.8280	1.7658		3.0720	2.5185	4.7794	4.4407
H17	2.1472	1.0972	2.1493	2.6633	2.7544	3.4586	3.6792	2.4723	2.5291	3.7369	3.1887	3.8221	3.7334	4.2944	2.5185	3.0720		1.7523	2.4445	3.0124
H18	2.1472	1.0972	2.1493	2.6633	3.4586	2.7544	3.6792	2.4723	3.7369	2.5291	3.8221	3.1887	4.2944	3.7334	3.0720	2.5185	1.7523		3.0124	2.4445
H19	4.1724	2.7288	2.1772	1.0946	2.7437	3.4560	1.7691	4.7890	2.5614	3.7682	3.7676	4.3217	3.0595	3.7291	4.4407	4.7794	2.4445	3.0124		1.7687
H20	4.1724	2.7288	2.1772	1.0946	3.4560	2.7437	1.7691	4.7890	3.7682	2.5614	4.3217	3.7676	3.7291	3.0595	4.7794	4.4407	3.0124	2.4445	1.7687

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	116.199	C1	C2	H17	109.011
C1	C2	H18	109.011	C2	C1	H8	110.572
C2	C1	H15	111.838	C2	C1	H16	111.838
C2	C3	C4	108.056	C2	C3	C5	110.647
C2	C3	C6	110.647	C3	C2	H17	108.082
C3	C2	H18	108.082	C3	C4	H7	111.076
C3	C4	H19	111.081	C3	C4	H20	111.081
C3	C5	H9	111.073	C3	C5	H11	111.689
C3	C5	H13	110.710	C3	C6	H10	111.073
C3	C6	H12	111.689	C3	C6	H14	110.710
C4	C3	C5	108.984	C4	C3	C6	108.984
C5	C3	C6	109.478	H7	C4	H19	107.836
H7	C4	H20	107.836	H8	C1	H15	107.313
H8	C1	H16	107.313	H9	C5	H11	107.945
H9	C5	H13	107.769	H10	C6	H12	107.945
H10	C6	H14	107.769	H11	C5	H13	107.484
H12	C6	H14	107.484	H15	C1	H16	107.739
H17	C2	H18	105.981	H19	C4	H20	107.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.501
2	C	-0.279
3	C	0.027
4	C	-0.475
5	C	-0.479
6	C	-0.479
7	H	0.155
8	H	0.162
9	H	0.155
10	H	0.155
11	H	0.159
12	H	0.159
13	H	0.156
14	H	0.156
15	H	0.162
16	H	0.162
17	H	0.147
18	H	0.147
19	H	0.155
20	H	0.155

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

	x	y	z	Total
	0.042	0.002	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.121	0.167	0.000
y	0.167	-41.625	0.000
z	0.000	0.000	-41.254

Traceless
	x	y	z
x	0.319	0.167	0.000
y	0.167	-0.438	0.000
z	0.000	0.000	0.119

Polar
3z²-r²	0.238
x²-y²	0.505
xy	0.167
xz	0.000
yz	0.000

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

	x	y	z
x	9.907	-0.392	0.000
y	-0.392	9.379	0.000
z	0.000	0.000	9.188

<r²> (average value of r²) Å²

<r²>	194.346
(<r²>)^1/2	13.941

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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