CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-196.403275
Energy at 298.15K	-196.416521
Nuclear repulsion energy	192.877917

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	2938	55.20
2	A	3215	2927	96.11
3	A	3208	2921	119.16
4	A	3205	2918	79.27
5	A	3203	2916	7.78
6	A	3195	2909	5.67
7	A	3164	2881	20.93
8	A	3153	2871	9.98
9	A	3150	2868	67.39
10	A	3143	2862	35.49
11	A	3135	2854	29.61
12	A	3119	2840	8.80
13	A	1631	1485	3.52
14	A	1624	1479	10.73
15	A	1621	1476	1.73
16	A	1616	1472	9.37
17	A	1612	1468	1.20
18	A	1606	1462	0.19
19	A	1600	1457	0.29
20	A	1544	1406	4.84
21	A	1537	1400	1.17
22	A	1529	1392	5.48
23	A	1513	1378	0.56
24	A	1486	1352	1.57
25	A	1442	1313	2.94
26	A	1404	1278	1.26
27	A	1306	1189	0.13
28	A	1290	1174	1.93
29	A	1261	1148	2.07
30	A	1113	1014	0.80
31	A	1098	1000	1.19
32	A	1059	964	1.85
33	A	1034	941	0.05
34	A	1000	910	0.39
35	A	974	887	0.32
36	A	854	777	0.54
37	A	812	740	0.93
38	A	486	443	0.11
39	A	442	403	0.08
40	A	392	357	0.01
41	A	286	260	0.01
42	A	279	254	0.01
43	A	242	221	0.00
44	A	227	207	0.02
45	A	98	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37068.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33747.2 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 HF/aug-cc-pVTZ

A	B	C
0.24494	0.11197	0.08556

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.923	-0.598	0.292
H2	-2.206	-0.007	-1.192
H3	-2.191	0.987	0.250
C4	-2.094	-0.029	-0.113
H5	-0.775	-1.705	-0.000
H6	-0.669	-0.644	1.372
C7	-0.762	-0.658	0.288
H8	0.350	-0.002	-1.408
C9	0.480	-0.003	-0.328
H10	-0.169	2.074	-0.170
H11	1.560	1.874	-0.316
H12	0.765	1.508	1.201
C13	0.665	1.448	0.121
H14	2.610	-0.393	-0.475
H15	1.632	-1.843	-0.364
H16	1.908	-0.860	1.061
C17	1.730	-0.823	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7509	1.7465	1.0841	2.4339	2.4997	2.1613	3.7358	3.5092	3.8647	5.1556	4.3429	4.1332	5.5894	4.7673	4.8983	4.6677
H2	1.7509		1.7520	1.0853	2.5204	3.0568	2.1681	2.5653	2.8215	3.0863	4.3004	4.1051	3.4761	4.8846	4.3348	4.7674	4.1899
H3	1.7465	1.7520		1.0830	3.0520	2.4973	2.1791	3.1916	2.9060	2.3336	3.8962	3.1485	2.8954	5.0478	4.7963	4.5682	4.3262
C4	1.0841	1.0853	1.0830		2.1361	2.1482	1.5266	2.7661	2.5826	2.8511	4.1251	3.5016	3.1375	4.7319	4.1520	4.2524	3.9067
H5	2.4339	2.5204	3.0520	2.1361		1.7374	1.0861	2.4793	2.1398	3.8307	4.2852	3.7597	3.4677	3.6610	2.4382	3.0058	2.6553
H6	2.4997	3.0568	2.4973	2.1482	1.7374		1.0877	3.0298	2.1492	3.1647	3.7632	2.5916	2.7781	3.7716	3.1217	2.6043	2.7740
C7	2.1613	2.1681	2.1791	1.5266	1.0861	1.0877		2.1320	1.5333	2.8327	3.4888	2.8029	2.5489	3.4677	2.7502	2.7868	2.5152
H8	3.7358	2.5653	3.1916	2.7661	2.4793	3.0298	2.1320		1.0884	2.4726	2.4858	3.0435	2.1310	2.4762	2.4746	3.0429	2.1291
C9	3.5092	2.8215	2.9060	2.5826	2.1398	2.1492	1.5333	1.0884		2.1811	2.1657	2.1680	1.5293	2.1710	2.1721	2.1686	1.5288
H10	3.8647	3.0863	2.3336	2.8511	3.8307	3.1647	2.8327	2.4726	2.1811		1.7471	1.7530	1.0826	3.7286	4.3157	3.7995	3.4674
H11	5.1556	4.3004	3.8962	4.1251	4.2852	3.7632	3.4888	2.4858	2.1657	1.7471		1.7521	1.0843	2.5035	3.7184	3.0811	2.7198
H12	4.3429	4.1051	3.1485	3.5016	3.7597	2.5916	2.8029	3.0435	2.1680	1.7530	1.7521		1.0862	3.1349	3.7989	2.6331	2.7983
C13	4.1332	3.4761	2.8954	3.1375	3.4677	2.7781	2.5489	2.1310	1.5293	1.0826	1.0843	1.0862		2.7438	3.4643	2.7845	2.5114
H14	5.5894	4.8846	5.0478	4.7319	3.6610	3.7716	3.4677	2.4762	2.1710	3.7286	2.5035	3.1349	2.7438		1.7525	1.7521	1.0843
H15	4.7673	4.3348	4.7963	4.1520	2.4382	3.1217	2.7502	2.4746	2.1721	4.3157	3.7184	3.7989	3.4643	1.7525		1.7528	1.0844
H16	4.8983	4.7674	4.5682	4.2524	3.0058	2.6043	2.7868	3.0429	2.1686	3.7995	3.0811	2.6331	2.7845	1.7521	1.7528		1.0860
C17	4.6677	4.1899	4.3262	3.9067	2.6553	2.7740	2.5152	2.1291	1.5288	3.4674	2.7198	2.7983	2.5114	1.0843	1.0844	1.0860

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.622	H1	C4	H3	107.395
H1	C4	C7	110.623	H2	C4	H3	107.796
H2	C4	C7	111.086	H3	C4	C7	112.124
C4	C7	H5	108.514	C4	C7	H6	109.365
C4	C7	C9	115.133	H5	C7	H6	106.120
H5	C7	C9	108.343	H6	C7	C9	108.984
C7	C9	H8	107.609	C7	C9	C13	112.665
C7	C9	C17	110.454	H8	C9	C13	107.804
H8	C9	C17	107.688	C9	C13	H10	112.107
C9	C13	H11	110.763	C9	C13	H12	110.833
C9	C17	H14	111.222	C9	C17	H15	111.311
C9	C17	H16	110.935	H10	C13	H11	107.460
H10	C13	H12	107.848	H11	C13	H12	107.643
C13	C9	C17	110.420	H14	C17	H15	107.822
H14	C17	H16	107.660	H15	C17	H16	107.722

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.262
2	H	0.247
3	H	0.301
4	C	-1.008
5	H	0.306
6	H	0.256
7	C	-0.498
8	H	0.376
9	C	0.338
10	H	0.281
11	H	0.268
12	H	0.262
13	C	-1.053
14	H	0.256
15	H	0.258
16	H	0.258
17	C	-1.110

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

	x	y	z	Total
	-0.032	-0.041	-0.076	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.082	0.290	-0.235
y	0.290	-35.694	0.093
z	-0.235	0.093	-34.956

Traceless
	x	y	z
x	-0.757	0.290	-0.235
y	0.290	-0.175	0.093
z	-0.235	0.093	0.931

Polar
3z²-r²	1.863
x²-y²	-0.388
xy	0.290
xz	-0.235
yz	0.093

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

	x	y	z
x	9.851	-0.062	0.032
y	-0.062	8.976	-0.033
z	0.032	-0.033	8.131

<r²> (average value of r²) Å²

<r²>	157.612
(<r²>)^1/2	12.554

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: HF/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 C5H12 (Butane, 2-methyl-)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)