CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.175152
Energy at 298.15K	-237.190272
HF Energy	-237.175152
Nuclear repulsion energy	265.754170

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2989	60.40
2	A'	3082	2982	77.09
3	A'	3079	2979	49.29
4	A'	3072	2972	1.23
5	A'	3031	2933	19.11
6	A'	3023	2925	17.07
7	A'	3012	2915	35.29
8	A'	3000	2902	29.78
9	A'	1520	1470	13.62
10	A'	1511	1462	6.52
11	A'	1508	1459	5.57
12	A'	1491	1442	0.13
13	A'	1481	1433	0.03
14	A'	1432	1385	4.15
15	A'	1413	1367	6.70
16	A'	1399	1353	6.16
17	A'	1372	1327	0.00
18	A'	1271	1229	3.01
19	A'	1235	1195	6.66
20	A'	1095	1059	1.71
21	A'	1023	989	2.17
22	A'	1013	980	2.14
23	A'	931	901	0.62
24	A'	868	839	0.14
25	A'	707	684	0.21
26	A'	484	469	0.23
27	A'	407	393	0.05
28	A'	354	343	0.01
29	A'	266	258	0.04
30	A'	254	246	0.03
31	A"	3094	2994	31.56
32	A"	3082	2982	34.99
33	A"	3075	2975	32.04
34	A"	3072	2972	0.06
35	A"	3027	2929	17.74
36	A"	3016	2918	40.92
37	A"	1513	1464	0.04
38	A"	1503	1454	11.35
39	A"	1488	1439	0.21
40	A"	1482	1434	0.11
41	A"	1400	1354	8.35
42	A"	1336	1292	0.71
43	A"	1246	1205	1.95
44	A"	1105	1069	0.15
45	A"	1000	968	0.57
46	A"	961	930	0.01
47	A"	931	901	0.02
48	A"	785	759	2.03
49	A"	417	404	0.04
50	A"	333	322	0.00
51	A"	279	270	0.00
52	A"	245	237	0.00
53	A"	206	199	0.01
54	A"	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41050.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39716.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14306	0.08286	0.08257

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.905	-1.073	0.000
C2	1.169	0.270	0.000
C3	-0.376	0.219	0.000
C4	-0.898	1.666	0.000
C5	-0.898	-0.498	1.255
C6	-0.898	-0.498	-1.255
H7	-1.990	1.688	0.000
H8	2.984	-0.909	0.000
H9	-0.529	-0.019	2.164
H10	-0.529	-0.019	-2.164
H11	-0.595	-1.545	1.280
H12	-0.595	-1.545	-1.280
H13	-1.989	-0.472	1.286
H14	-1.989	-0.472	-1.286
H15	1.668	-1.669	0.881
H16	1.668	-1.669	-0.881
H17	1.489	0.845	0.874
H18	1.489	0.845	-0.874
H19	-0.553	2.209	0.882
H20	-0.553	2.209	-0.882

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		1.5309	2.6219	3.9191	3.1252	3.1252	4.7745	1.0909	3.4234	3.4234	2.8482	2.8482	4.1453	4.1453	1.0903	1.0903	2.1482	2.1482	4.1938	4.1938
C2	1.5309		1.5463	2.4948	2.5377	2.5377	3.4631	2.1640	2.7660	2.7660	2.8361	2.8361	3.4902	3.4902	2.1870	2.1870	1.0941	1.0941	2.7393	2.7393
C3	2.6219	1.5463		1.5377	1.5370	1.5370	2.1822	3.5446	2.1827	2.1827	2.1906	2.1906	2.1758	2.1758	2.9186	2.9186	2.1527	2.1527	2.1832	2.1832
C4	3.9191	2.4948	1.5377		2.5012	2.5012	1.0917	4.6587	2.7673	2.7673	3.4696	3.4696	2.7229	2.7229	4.2987	4.2987	2.6715	2.6715	1.0919	1.0919
C5	3.1252	2.5377	1.5370	2.5012		2.5101	2.7469	4.1010	1.0922	3.4724	1.0905	2.7597	1.0917	2.7653	2.8451	3.5382	2.7657	3.4693	2.7537	3.4658
C6	3.1252	2.5377	1.5370	2.5012	2.5101		2.7469	4.1010	3.4724	1.0922	2.7597	1.0905	2.7653	1.0917	3.5382	2.8451	3.4693	2.7657	3.4658	2.7537
H7	4.7745	3.4631	2.1822	1.0917	2.7469	2.7469		5.6113	3.1198	3.1198	3.7468	3.7468	2.5142	2.5142	5.0421	5.0421	3.6848	3.6848	1.7646	1.7646
H8	1.0909	2.1640	3.5446	4.6587	4.1010	4.1010	5.6113		4.2210	4.2210	3.8536	3.8536	5.1555	5.1555	1.7570	1.7570	2.4650	2.4650	4.7968	4.7968
H9	3.4234	2.7660	2.1827	2.7673	1.0922	3.4724	3.1198	4.2210		4.3285	1.7649	3.7679	1.7637	3.7739	3.0319	4.1014	2.5462	3.7481	2.5700	3.7739
H10	3.4234	2.7660	2.1827	2.7673	3.4724	1.0922	3.1198	4.2210	4.3285		3.7679	1.7649	3.7739	1.7637	4.1014	3.0319	3.7481	2.5462	3.7739	2.5700
H11	2.8482	2.8361	2.1906	3.4696	1.0905	2.7597	3.7468	3.8536	1.7649	3.7679		2.5604	1.7594	3.1113	2.3004	3.1313	3.1967	3.8333	3.7746	4.3319
H12	2.8482	2.8361	2.1906	3.4696	2.7597	1.0905	3.7468	3.8536	3.7679	1.7649	2.5604		3.1113	1.7594	3.1313	2.3004	3.8333	3.1967	4.3319	3.7746
H13	4.1453	3.4902	2.1758	2.7229	1.0917	2.7653	2.5142	5.1555	1.7637	3.7739	1.7594	3.1113		2.5717	3.8688	4.4160	3.7422	4.3011	3.0680	3.7350
H14	4.1453	3.4902	2.1758	2.7229	2.7653	1.0917	2.5142	5.1555	3.7739	1.7637	3.1113	1.7594	2.5717		4.4160	3.8688	4.3011	3.7422	3.7350	3.0680
H15	1.0903	2.1870	2.9186	4.2987	2.8451	3.5382	5.0421	1.7570	3.0319	4.1014	2.3004	3.1313	3.8688	4.4160		1.7626	2.5203	3.0713	4.4681	4.8036
H16	1.0903	2.1870	2.9186	4.2987	3.5382	2.8451	5.0421	1.7570	4.1014	3.0319	3.1313	2.3004	4.4160	3.8688	1.7626		3.0713	2.5203	4.8036	4.4681
H17	2.1482	1.0941	2.1527	2.6715	2.7657	3.4693	3.6848	2.4650	2.5462	3.7481	3.1967	3.8333	3.7422	4.3011	2.5203	3.0713		1.7478	2.4554	3.0187
H18	2.1482	1.0941	2.1527	2.6715	3.4693	2.7657	3.6848	2.4650	3.7481	2.5462	3.8333	3.1967	4.3011	3.7422	3.0713	2.5203	1.7478		3.0187	2.4554
H19	4.1938	2.7393	2.1832	1.0919	2.7537	3.4658	1.7646	4.7968	2.5700	3.7739	3.7746	4.3319	3.0680	3.7350	4.4681	4.8036	2.4554	3.0187		1.7644
H20	4.1938	2.7393	2.1832	1.0919	3.4658	2.7537	1.7646	4.7968	3.7739	2.5700	4.3319	3.7746	3.7350	3.0680	4.8036	4.4681	3.0187	2.4554	1.7644

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	116.869	C1	C2	H17	108.702
C1	C2	H18	108.702	C2	C1	H8	110.123
C2	C1	H15	111.997	C2	C1	H16	111.997
C2	C3	C4	107.988	C2	C3	C5	110.786
C2	C3	C6	110.786	C3	C2	H17	108.011
C3	C2	H18	108.011	C3	C4	H7	111.043
C3	C4	H19	111.110	C3	C4	H20	111.110
C3	C5	H9	111.105	C3	C5	H11	111.849
C3	C5	H13	110.592	C3	C6	H10	111.105
C3	C6	H12	111.849	C3	C6	H14	110.592
C4	C3	C5	108.871	C4	C3	C6	108.871
C5	C3	C6	109.486	H7	C4	H19	107.816
H7	C4	H20	107.816	H8	C1	H15	107.319
H8	C1	H16	107.319	H9	C5	H11	107.922
H9	C5	H13	107.726	H10	C6	H12	107.922
H10	C6	H14	107.726	H11	C5	H13	107.471
H12	C6	H14	107.471	H15	C1	H16	107.860
H17	C2	H18	106.024	H19	C4	H20	107.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.834
2	C	-0.610
3	C	3.058
4	C	-1.358
5	C	-1.222
6	C	-1.222
7	H	0.127
8	H	0.125
9	H	0.151
10	H	0.151
11	H	0.186
12	H	0.186
13	H	0.135
14	H	0.135
15	H	0.188
16	H	0.188
17	H	0.176
18	H	0.176
19	H	0.133
20	H	0.133

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

	x	y	z	Total
	0.060	0.008	0.000	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.516	0.247	0.000
y	0.247	-43.070	0.000
z	0.000	0.000	-42.553

Traceless
	x	y	z
x	0.295	0.247	0.000
y	0.247	-0.536	0.000
z	0.000	0.000	0.240

Polar
3z²-r²	0.480
x²-y²	0.554
xy	0.247
xz	0.000
yz	0.000

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

	x	y	z
x	11.876	-0.513	0.000
y	-0.513	11.479	0.000
z	0.000	0.000	11.079

<r²> (average value of r²) Å²

<r²>	197.213
(<r²>)^1/2	14.043

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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