CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-197.117243
Energy at 298.15K	-197.130305
HF Energy	-196.350109
Nuclear repulsion energy	193.278386

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3022	27.79
2	A	3225	3013	41.21
3	A	3220	3008	37.43
4	A	3217	3006	26.67
5	A	3212	3002	49.13
6	A	3208	2998	2.99
7	A	3162	2955	23.13
8	A	3129	2924	20.02
9	A	3120	2916	21.89
10	A	3116	2912	29.15
11	A	3109	2905	31.49
12	A	3101	2898	6.93
13	A	1577	1474	2.60
14	A	1569	1466	8.72
15	A	1566	1463	3.15
16	A	1562	1460	8.58
17	A	1557	1455	1.48
18	A	1550	1448	0.09
19	A	1540	1439	0.06
20	A	1472	1375	4.22
21	A	1467	1371	2.20
22	A	1455	1360	5.02
23	A	1435	1341	0.54
24	A	1415	1322	1.12
25	A	1367	1277	2.60
26	A	1340	1252	1.47
27	A	1249	1167	0.16
28	A	1240	1159	0.80
29	A	1215	1135	1.89
30	A	1098	1026	0.05
31	A	1065	995	2.01
32	A	1013	946	2.96
33	A	1000	935	0.37
34	A	958	895	0.41
35	A	956	893	0.96
36	A	826	772	0.21
37	A	793	741	1.89
38	A	467	437	0.16
39	A	427	399	0.12
40	A	378	353	0.00
41	A	290	271	0.00
42	A	270	252	0.01
43	A	238	223	0.01
44	A	227	213	0.04
45	A	99	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36367.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 33981.5 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 MP2=FULL/6-31G**

A	B	C
0.24663	0.11319	0.08645

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.913	-0.616	0.284
H2	-2.185	0.022	-1.186
H3	-2.164	0.971	0.296
C4	-2.077	-0.036	-0.103
H5	-0.759	-1.726	-0.044
H6	-0.639	-0.691	1.360
C7	-0.749	-0.681	0.272
H8	0.355	-0.006	-1.423
C9	0.480	-0.003	-0.335
H10	-0.222	2.056	-0.183
H11	1.524	1.894	-0.296
H12	0.701	1.491	1.209
C13	0.624	1.444	0.122
H14	2.621	-0.346	-0.463
H15	1.665	-1.823	-0.348
H16	1.902	-0.813	1.076
C17	1.741	-0.793	-0.002

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7598	1.7553	1.0884	2.4460	2.5176	2.1657	3.7380	3.5035	3.8208	5.1308	4.2849	4.0969	5.5909	4.7770	4.8845	4.6668
H2	1.7598		1.7600	1.0895	2.5290	3.0630	2.1640	2.5520	2.7978	2.9990	4.2487	4.0275	3.4091	4.8739	4.3511	4.7456	4.1812
H3	1.7553	1.7600		1.0875	3.0609	2.4944	2.1758	3.2036	2.8884	2.2753	3.8478	3.0518	2.8336	5.0209	4.7843	4.5088	4.2961
C4	1.0884	1.0895	1.0875		2.1443	2.1538	1.5236	2.7682	2.5682	2.7972	4.0904	3.4313	3.0886	4.7220	4.1543	4.2227	3.8941
H5	2.4460	2.5290	3.0609	2.1443		1.7488	1.0923	2.4706	2.1419	3.8225	4.2869	3.7484	3.4628	3.6746	2.4448	3.0282	2.6687
H6	2.5176	3.0630	2.4944	2.1538	1.7488		1.0937	3.0343	2.1448	3.1778	3.7551	2.5649	2.7727	3.7508	3.0837	2.5599	2.7443
C7	2.1657	2.1640	2.1758	1.5236	1.0923	1.0937		2.1330	1.5290	2.8236	3.4806	2.7740	2.5342	3.4650	2.7416	2.7734	2.5075
H8	3.7380	2.5520	3.2036	2.7682	2.4706	3.0343	2.1330		1.0951	2.4748	2.4989	3.0477	2.1359	2.4838	2.4846	3.0482	2.1355
C9	3.5035	2.7978	2.8884	2.5682	2.1419	2.1448	1.5290	1.0951		2.1812	2.1657	2.1602	1.5249	2.1716	2.1715	2.1611	1.5248
H10	3.8208	2.9990	2.2753	2.7972	3.8225	3.1778	2.8236	2.4748	2.1812		1.7576	1.7629	1.0877	3.7322	4.3170	3.7852	3.4649
H11	5.1308	4.2487	3.8478	4.0904	4.2869	3.7551	3.4806	2.4989	2.1657	1.7576		1.7616	1.0892	2.4990	3.7197	3.0578	2.7115
H12	4.2849	4.0275	3.0518	3.4313	3.7484	2.5649	2.7740	3.0477	2.1602	1.7629	1.7616		1.0909	3.1389	3.7863	2.6014	2.7866
C13	4.0969	3.4091	2.8336	3.0886	3.4628	2.7727	2.5342	2.1359	1.5249	1.0877	1.0892	1.0909		2.7445	3.4612	2.7639	2.5039
H14	5.5909	4.8739	5.0209	4.7220	3.6746	3.7508	3.4650	2.4838	2.1716	3.7322	2.4990	3.1389	2.7445		1.7633	1.7617	1.0892
H15	4.7770	4.3511	4.7843	4.1543	2.4448	3.0837	2.7416	2.4846	2.1715	4.3170	3.7197	3.7863	3.4612	1.7633		1.7624	1.0892
H16	4.8845	4.7456	4.5088	4.2227	3.0282	2.5599	2.7734	3.0482	2.1611	3.7852	3.0578	2.6014	2.7639	1.7617	1.7624		1.0905
C17	4.6668	4.1812	4.2961	3.8941	2.6687	2.7443	2.5075	2.1355	1.5248	3.4649	2.7115	2.7866	2.5039	1.0892	1.0892	1.0905

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	107.802	H1	C4	H3	107.546
H1	C4	C7	110.925	H2	C4	H3	107.890
H2	C4	C7	110.722	H3	C4	C7	111.790
C4	C7	H5	108.999	C4	C7	H6	109.667
C4	C7	C9	114.563	H5	C7	H6	106.254
H5	C7	C9	108.442	H6	C7	C9	108.587
C7	C9	H8	107.599	C7	C9	C13	112.162
C7	C9	C17	110.392	H8	C9	C13	108.095
H8	C9	C17	108.066	C9	C13	H10	112.128
C9	C13	H11	110.779	C9	C13	H12	110.245
C9	C17	H14	111.257	C9	C17	H15	111.250
C9	C17	H16	110.341	H10	C13	H11	107.686
H10	C13	H12	108.035	H11	C13	H12	107.812
C13	C9	C17	110.374	H14	C17	H15	108.088
H14	C17	H16	107.854	H15	C17	H16	107.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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 C5H12 (Butane, 2-methyl-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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