CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.257081
Energy at 298.15K	-270.270610
HF Energy	-269.676641
Nuclear repulsion energy	254.066848

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3336	0.36
2	A'	3155	3001	61.85
3	A'	3147	2994	41.75
4	A'	3091	2940	21.69
5	A'	3076	2926	17.71
6	A'	3071	2922	8.71
7	A'	3053	2904	25.21
8	A'	1634	1554	1.84
9	A'	1610	1531	9.52
10	A'	1606	1528	10.06
11	A'	1585	1507	3.58
12	A'	1499	1426	2.55
13	A'	1495	1422	5.99
14	A'	1439	1369	0.96
15	A'	1373	1306	17.36
16	A'	1278	1216	29.99
17	A'	1252	1191	1.85
18	A'	1175	1118	11.10
19	A'	1026	976	23.68
20	A'	999	950	18.47
21	A'	959	913	24.71
22	A'	788	750	6.01
23	A'	564	536	0.87
24	A'	407	387	5.47
25	A'	324	309	9.10
26	A'	262	249	0.03
27	A'	222	211	3.68
28	A"	3149	2996	5.40
29	A"	3145	2992	23.17
30	A"	3138	2985	23.94
31	A"	3087	2937	58.57
32	A"	3072	2922	7.86
33	A"	1599	1521	1.47
34	A"	1590	1512	0.63
35	A"	1480	1408	7.65
36	A"	1429	1359	1.74
37	A"	1382	1315	0.41
38	A"	1281	1219	0.41
39	A"	1208	1149	5.13
40	A"	1043	992	0.05
41	A"	1005	956	0.37
42	A"	971	923	1.23
43	A"	836	796	0.04
44	A"	378	359	0.18
45	A"	299	285	130.83
46	A"	258	246	3.73
47	A"	115	110	0.16
48	A"	64	61	11.35

Unscaled Zero Point Vibrational Energy (zpe) 37061.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35256.9 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 MP2/3-21G*

A	B	C
0.19714	0.06127	0.05498

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.249	-0.341	2.177
H2	1.249	-0.341	-2.177
H3	0.476	-1.680	-1.294
H4	0.476	-1.680	1.294
H5	2.243	-1.527	-1.297
H6	2.243	-1.527	1.297
H7	0.028	1.502	0.884
H8	0.028	1.502	-0.884
H9	-1.458	-0.498	-0.890
H10	-1.458	-0.498	0.890
C11	1.304	-0.963	-1.275
C12	1.304	-0.963	1.275
C13	0.000	0.854	0.000
C14	-1.359	0.138	0.000
H15	-3.256	0.805	0.000
O16	-2.357	1.226	0.000
H17	2.124	0.568	0.000
C18	1.238	-0.082	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3530	3.7996	1.7798	3.8031	1.7798	2.5608	3.7760	4.0928	3.0006	3.5073	1.0964	2.7795	3.4304	5.1330	4.4940	2.5160	2.1919
H2	4.3530		1.7798	3.7996	1.7798	3.8031	3.7760	2.5608	3.0006	4.0928	1.0964	3.5073	2.7795	3.4304	5.1330	4.4940	2.5160	2.1919
H3	3.7996	1.7798		2.5889	1.7745	3.1411	3.8827	3.2397	2.3017	3.1472	1.0957	2.7931	2.8851	2.8890	4.6670	4.2597	3.0736	2.1929
H4	1.7798	3.7996	2.5889		3.1411	1.7745	3.2397	3.8827	3.1472	2.3017	2.7931	1.0957	2.8851	2.8890	4.6670	4.2597	3.0736	2.1929
H5	3.8031	1.7798	1.7745	3.1411		2.5949	4.3409	3.7753	3.8629	4.4204	1.0963	2.7961	3.5193	4.1753	6.1132	5.5161	2.4672	2.1867
H6	1.7798	3.8031	3.1411	1.7745	2.5949		3.7753	4.3409	4.4204	3.8629	2.7961	1.0963	3.5193	4.1753	6.1132	5.5161	2.4672	2.1867
H7	2.5608	3.7760	3.8827	3.2397	4.3409	3.7753		1.7690	3.0592	2.4920	3.5165	2.8028	1.0970	2.1376	3.4725	2.5592	2.4588	2.1808
H8	3.7760	2.5608	3.2397	3.8827	3.7753	4.3409	1.7690		2.4920	3.0592	2.8028	3.5165	1.0970	2.1376	3.4725	2.5592	2.4588	2.1808
H9	4.0928	3.0006	2.3017	3.1472	3.8629	4.4204	3.0592	2.4920		1.7797	2.8264	3.5393	2.1784	1.0982	2.3931	2.1386	3.8413	2.8687
H10	3.0006	4.0928	3.1472	2.3017	4.4204	3.8629	2.4920	3.0592	1.7797		3.5393	2.8264	2.1784	1.0982	2.3931	2.1386	3.8413	2.8687
C11	3.5073	1.0964	1.0957	2.7931	1.0963	2.7961	3.5165	2.8028	2.8264	3.5393		2.5498	2.5741	3.1507	5.0543	4.4517	2.1545	1.5508
C12	1.0964	3.5073	2.7931	1.0957	2.7961	1.0963	2.8028	3.5165	3.5393	2.8264	2.5498		2.5741	3.1507	5.0543	4.4517	2.1545	1.5508
C13	2.7795	2.7795	2.8851	2.8851	3.5193	3.5193	1.0970	1.0970	2.1784	2.1784	2.5741	2.5741		1.5364	3.2568	2.3864	2.1429	1.5520
C14	3.4304	3.4304	2.8890	2.8890	4.1753	4.1753	2.1376	2.1376	1.0982	1.0982	3.1507	3.1507	1.5364		2.0113	1.4765	3.5094	2.6062
H15	5.1330	5.1330	4.6670	4.6670	6.1132	6.1132	3.4725	3.4725	2.3931	2.3931	5.0543	5.0543	3.2568	2.0113		0.9927	5.3855	4.5810
O16	4.4940	4.4940	4.2597	4.2597	5.5161	5.5161	2.5592	2.5592	2.1386	2.1386	4.4517	4.4517	2.3864	1.4765	0.9927		4.5290	3.8256
H17	2.5160	2.5160	3.0736	3.0736	2.4672	2.4672	2.4588	2.4588	3.8413	3.8413	2.1545	2.1545	2.1429	3.5094	5.3855	4.5290		1.0993
C18	2.1919	2.1919	2.1929	2.1929	2.1867	2.1867	2.1808	2.1808	2.8687	2.8687	1.5508	1.5508	1.5520	2.6062	4.5810	3.8256	1.0993

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	108.569	H1	C12	H6	108.523
H1	C12	C18	110.617	H2	C11	H3	108.569
H2	C11	H5	108.523	H2	C11	C18	110.617
H3	C11	H5	108.100	H3	C11	C18	110.745
H4	C12	H6	108.100	H4	C12	C18	110.745
H5	C11	C18	110.210	H6	C12	C18	110.210
H7	C13	H8	107.475	H7	C13	C14	107.359
H7	C13	C18	109.630	H8	C13	C14	107.359
H8	C13	C18	109.630	H9	C14	H10	108.250
H9	C14	C13	110.445	H9	C14	O16	111.481
H10	C14	C13	110.445	H10	C14	O16	111.481
C11	C18	C12	110.592	C11	C18	C13	112.115
C11	C18	H17	107.562	C12	C18	C13	112.115
C12	C18	H17	107.562	C13	C14	O16	104.738
C13	C18	H17	106.601	C14	C13	C18	115.098
C14	O16	H15	107.461

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: MP2/3-21G*

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 (1-Butanol, 3-methyl-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)