CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-50.980191
Energy at 298.15K	-50.993549
HF Energy	-50.125448
Nuclear repulsion energy	147.564908

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3609	19.69
2	A'	3152	3003	77.39
3	A'	3149	3000	60.68
4	A'	3071	2926	39.31
5	A'	3058	2914	24.28
6	A'	3056	2912	34.63
7	A'	3046	2902	22.01
8	A'	1564	1491	1.04
9	A'	1551	1477	12.60
10	A'	1545	1472	9.75
11	A'	1528	1456	3.86
12	A'	1480	1410	3.30
13	A'	1457	1388	6.24
14	A'	1389	1323	1.63
15	A'	1362	1298	21.55
16	A'	1260	1201	35.77
17	A'	1229	1171	3.58
18	A'	1132	1078	8.27
19	A'	1070	1019	78.57
20	A'	1016	968	18.44
21	A'	976	930	5.96
22	A'	815	776	5.37
23	A'	559	532	1.73
24	A'	406	387	6.81
25	A'	327	312	6.16
26	A'	260	248	0.12
27	A'	214	204	2.66
28	A"	3148	3000	20.81
29	A"	3146	2998	4.90
30	A"	3131	2984	57.22
31	A"	3099	2953	29.52
32	A"	3051	2907	30.87
33	A"	1537	1464	1.82
34	A"	1521	1449	0.82
35	A"	1439	1371	10.68
36	A"	1391	1325	0.46
37	A"	1333	1270	0.29
38	A"	1256	1197	0.04
39	A"	1196	1139	4.64
40	A"	1026	977	0.43
41	A"	978	932	0.00
42	A"	935	891	0.43
43	A"	793	755	0.00
44	A"	373	355	0.02
45	A"	275	262	123.95
46	A"	240	228	4.26
47	A"	101	96	0.36
48	A"	44	42	13.62

Unscaled Zero Point Vibrational Energy (zpe) 36735.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 35001.3 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/CEP-121G*

A	B	C
0.19879	0.06183	0.05547

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.213	-0.319	2.173
H2	1.213	-0.319	-2.173
H3	0.531	-1.692	-1.279
H4	0.531	-1.692	1.279
H5	2.282	-1.448	-1.317
H6	2.282	-1.448	1.317
H7	0.029	1.519	0.883
H8	0.029	1.519	-0.883
H9	-1.455	-0.484	-0.893
H10	-1.455	-0.484	0.893
C11	1.317	-0.928	-1.267
C12	1.317	-0.928	1.267
C13	0.000	0.867	0.000
C14	-1.349	0.148	0.000
H15	-3.227	0.737	0.000
O16	-2.363	1.182	0.000
H17	2.115	0.606	0.000
C18	1.237	-0.056	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		4.3463	3.7775	1.7751	3.8203	1.7746	2.5390	3.7582	4.0674	2.9638	3.4955	1.0967	2.7571	3.3919	5.0552	4.4456	2.5282	2.1891
H2	4.3463		1.7751	3.7775	1.7746	3.8203	3.7582	2.5390	2.9638	4.0674	1.0967	3.4955	2.7571	3.3919	5.0552	4.4456	2.5282	2.1891
H3	3.7775	1.7751		2.5581	1.7679	3.1404	3.9043	3.2749	2.3563	3.1811	1.0964	2.7723	2.9103	2.9255	4.6543	4.2749	3.0705	2.1933
H4	1.7751	3.7775	2.5581		3.1404	1.7679	3.2749	3.9043	3.1811	2.3563	2.7723	1.0964	2.9103	2.9255	4.6543	4.2749	3.0705	2.1933
H5	3.8203	1.7746	1.7679	3.1404		2.6334	4.3266	3.7507	3.8817	4.4463	1.0965	2.8065	3.5069	4.1786	6.0707	5.4973	2.4454	2.1821
H6	1.7746	3.8203	3.1404	1.7679	2.6334		3.7507	4.3266	4.4463	3.8817	2.8065	1.0965	3.5069	4.1786	6.0707	5.4973	2.4454	2.1821
H7	2.5390	3.7582	3.9043	3.2749	4.3266	3.7507		1.7664	3.0609	2.4930	3.5037	2.7927	1.0983	2.1349	3.4633	2.5715	2.4426	2.1731
H8	3.7582	2.5390	3.2749	3.9043	3.7507	4.3266	1.7664		2.4930	3.0609	2.7927	3.5037	1.0983	2.1349	3.4633	2.5715	2.4426	2.1731
H9	4.0674	2.9638	2.3563	3.1811	3.8817	4.4463	3.0609	2.4930		1.7854	2.8321	3.5420	2.1770	1.0992	2.3302	2.0974	3.8376	2.8676
H10	2.9638	4.0674	3.1811	2.3563	4.4463	3.8817	2.4930	3.0609	1.7854		3.5420	2.8321	2.1770	1.0992	2.3302	2.0974	3.8376	2.8676
C11	3.4955	1.0967	1.0964	2.7723	1.0965	2.8065	3.5037	2.7927	2.8321	3.5420		2.5344	2.5622	3.1421	5.0031	4.4275	2.1439	1.5403
C12	1.0967	3.4955	2.7723	1.0964	2.8065	1.0965	2.7927	3.5037	3.5420	2.8321	2.5344		2.5622	3.1421	5.0031	4.4275	2.1439	1.5403
C13	2.7571	2.7571	2.9103	2.9103	3.5069	3.5069	1.0983	1.0983	2.1770	2.1770	2.5622	2.5622		1.5285	3.2300	2.3836	2.1309	1.5435
C14	3.3919	3.3919	2.9255	2.9255	4.1786	4.1786	2.1349	2.1349	1.0992	1.0992	3.1421	3.1421	1.5285		1.9685	1.4482	3.4938	2.5936
H15	5.0552	5.0552	4.6543	4.6543	6.0707	6.0707	3.4633	3.4633	2.3302	2.3302	5.0031	5.0031	3.2300	1.9685		0.9728	5.3438	4.5339
O16	4.4456	4.4456	4.2749	4.2749	5.4973	5.4973	2.5715	2.5715	2.0974	2.0974	4.4275	4.4275	2.3836	1.4482	0.9728		4.5145	3.8065
H17	2.5282	2.5282	3.0705	3.0705	2.4454	2.4454	2.4426	2.4426	3.8376	3.8376	2.1439	2.1439	2.1309	3.4938	5.3438	4.5145		1.1000
C18	2.1891	2.1891	2.1933	2.1933	2.1821	2.1821	2.1731	2.1731	2.8676	2.8676	1.5403	1.5403	1.5435	2.5936	4.5339	3.8065	1.1000

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	108.073	H1	C12	H6	108.020
H1	C12	C18	111.110	H2	C11	H3	108.073
H2	C11	H5	108.020	H2	C11	C18	111.110
H3	C11	H5	107.451	H3	C11	C18	111.465
H4	C12	H6	107.451	H4	C12	C18	111.465
H5	C11	C18	110.570	H6	C12	C18	110.570
H7	C13	H8	107.059	H7	C13	C14	107.600
H7	C13	C18	109.536	H8	C13	C14	107.600
H8	C13	C18	109.536	H9	C14	H10	108.611
H9	C14	C13	110.833	H9	C14	O16	110.090
H10	C14	C13	110.833	H10	C14	O16	110.090
C11	C18	C12	110.711	C11	C18	C13	112.373
C11	C18	H17	107.407	C12	C18	C13	112.373
C12	C18	H17	107.407	C13	C14	O16	106.377
C13	C18	H17	106.216	C14	C13	C18	115.189
C14	O16	H15	107.161

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/CEP-121G*

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/CEP-121G*

States and conformations

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