CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.246756
Energy at 298.15K	-272.260346
HF Energy	-271.236483
Nuclear repulsion energy	265.176532

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3635	13.84
2	A	3199	3030	12.31
3	A	3186	3017	18.25
4	A	3172	3005	30.42
5	A	3157	2990	78.65
6	A	3155	2988	8.26
7	A	3151	2984	8.05
8	A	3078	2915	40.68
9	A	3074	2911	11.48
10	A	3071	2908	21.57
11	A	3070	2908	13.16
12	A	3010	2851	45.13
13	A	1561	1479	7.87
14	A	1546	1464	8.33
15	A	1541	1459	18.02
16	A	1531	1450	7.73
17	A	1529	1448	1.79
18	A	1524	1443	4.74
19	A	1462	1384	10.01
20	A	1450	1373	9.34
21	A	1442	1366	18.39
22	A	1435	1359	10.27
23	A	1401	1327	7.58
24	A	1373	1301	1.35
25	A	1360	1288	17.35
26	A	1296	1228	24.97
27	A	1221	1157	5.17
28	A	1210	1146	14.91
29	A	1180	1117	2.32
30	A	1134	1074	86.03
31	A	1117	1058	6.62
32	A	1008	955	4.54
33	A	994	941	4.62
34	A	980	928	10.46
35	A	949	899	1.03
36	A	919	870	7.97
37	A	809	766	2.33
38	A	538	509	4.73
39	A	474	449	9.85
40	A	420	398	1.20
41	A	379	359	3.42
42	A	378	358	8.58
43	A	300	284	25.70
44	A	293	277	96.14
45	A	240	227	1.91
46	A	231	219	2.34
47	A	211	200	0.55
48	A	86	82	2.03

Unscaled Zero Point Vibrational Energy (zpe) 36840.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34891.4 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/6-311G*

A	B	C
0.14669	0.10079	0.06508

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	-1.143	0.077
H2	-2.539	-1.087	-0.419
H3	-1.094	-2.088	-0.186
H4	-1.742	-1.136	1.159
C5	1.639	1.055	-0.043
H6	1.307	2.008	0.373
H7	2.639	0.857	0.356
H8	1.721	1.147	-1.129
O9	1.232	-1.326	-0.147
H10	2.103	-1.431	0.245
C11	0.695	-0.086	0.310
H12	0.566	-0.120	1.405
C13	-0.686	0.039	-0.324
H14	-0.531	0.005	-1.411
C15	-1.358	1.361	0.042
H16	-1.407	1.483	1.129
H17	-0.835	2.224	-0.374
H18	-2.383	1.383	-0.338

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0935	1.0893	1.0955	3.8881	4.2741	4.6648	4.1836	2.8133	3.6846	2.5070	2.7115	1.5269	2.1460	2.5121	2.8327	3.4744	2.6870
H2	1.0935		1.7735	1.7681	4.7100	4.9995	5.5849	4.8622	3.7885	4.7021	3.4631	3.7282	2.1700	2.4921	2.7561	3.2062	3.7237	2.4764
H3	1.0893	1.7735		1.7705	4.1680	4.7810	4.7861	4.3912	2.4485	3.2926	2.7311	3.0264	2.1705	2.4905	3.4666	3.8185	4.3242	3.7064
H4	1.0955	1.7681	1.7705		4.2041	4.4492	4.8795	4.7367	3.2538	3.9633	2.7862	2.5331	2.1663	3.0614	2.7616	2.6400	3.8023	2.9994
C5	3.8881	4.7100	4.1680	4.2041		1.0914	1.0949	1.0931	2.4177	2.5456	1.5219	2.1520	2.5531	2.7713	3.0139	3.2920	2.7560	4.0459
H6	4.2741	4.9995	4.7810	4.4492	1.0914		1.7606	1.7803	3.3750	3.5324	2.1820	2.4789	2.8872	3.2511	2.7625	2.8662	2.2785	3.8091
H7	4.6648	5.5849	4.7861	4.8795	1.0949	1.7606		1.7698	2.6453	2.3527	2.1609	2.5210	3.4913	3.7275	4.0411	4.1670	3.8039	5.0969
H8	4.1836	4.8622	4.3912	4.7367	1.0931	1.7803	1.7698		2.7049	2.9463	2.1544	3.0600	2.7695	2.5401	3.3013	3.8730	2.8747	4.1861
O9	2.8133	3.7885	2.4485	3.2538	2.4177	3.3750	2.6453	2.7049		0.9613	1.4267	2.0755	2.3609	2.5447	3.7367	4.0602	4.1139	4.5215
H10	3.6846	4.7021	3.2926	3.9633	2.5456	3.5324	2.3527	2.9463	0.9613		1.9487	2.3297	3.2041	3.4268	4.4517	4.6473	4.7303	5.3279
C11	2.5070	3.4631	2.7311	2.7862	1.5219	2.1820	2.1609	2.1544	1.4267	1.9487		1.1036	1.5250	2.1146	2.5258	2.7481	2.8534	3.4715
H12	2.7115	3.7282	3.0264	2.5331	2.1520	2.4789	2.5210	3.0600	2.0755	2.3297	1.1036		2.1408	3.0246	2.7846	2.5572	3.2591	3.7408
C13	1.5269	2.1700	2.1705	2.1663	2.5531	2.8872	3.4913	2.7695	2.3609	3.2041	1.5250	2.1408		1.0985	1.5273	2.1719	2.1906	2.1648
H14	2.1460	2.4921	2.4905	3.0614	2.7713	3.2511	3.7275	2.5401	2.5447	3.4268	2.1146	3.0246	1.0985		2.1524	3.0667	2.4680	2.5459
C15	2.5121	2.7561	3.4666	2.7616	3.0139	2.7625	4.0411	3.3013	3.7367	4.4517	2.5258	2.7846	1.5273	2.1524		1.0954	1.0916	1.0929
H16	2.8327	3.2062	3.8185	2.6400	3.2920	2.8662	4.1670	3.8730	4.0602	4.6473	2.7481	2.5572	2.1719	3.0667	1.0954		1.7708	1.7646
H17	3.4744	3.7237	4.3242	3.8023	2.7560	2.2785	3.8039	2.8747	4.1139	4.7303	2.8534	3.2591	2.1906	2.4680	1.0916	1.7708		1.7617
H18	2.6870	2.4764	3.7064	2.9994	4.0459	3.8091	5.0969	4.1861	4.5215	5.3279	3.4715	3.7408	2.1648	2.5459	1.0929	1.7646	1.7617

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.462	C1	C13	H14	108.553
C1	C13	C15	110.674	H2	C1	H3	108.672
H2	C1	H4	107.749	H2	C1	C13	110.723
H3	C1	H4	108.264	H3	C1	C13	111.016
H4	C1	C13	110.317	C5	C11	O9	110.112
C5	C11	H12	109.058	C5	C11	C13	113.841
H6	C5	H7	107.276	H6	C5	H8	109.167
H6	C5	C11	112.168	H7	C5	H8	107.978
H7	C5	C11	110.268	H8	C5	C11	109.863
O9	C11	H12	109.557	O9	C11	C13	106.182
H10	O9	C11	107.787	C11	C13	H14	106.284
C11	C13	C15	111.692	H12	C11	C13	107.992
C13	C15	H16	110.740	C13	C15	H17	112.476
C13	C15	H18	110.321	H14	C13	C15	109.021
H16	C15	H17	108.130	H16	C15	H18	107.490
H17	C15	H18	107.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

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 C5H12O (2-Butanol, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)