CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.648420
Energy at 298.15K	-271.661875
HF Energy	-271.061692
Nuclear repulsion energy	253.264446

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3482	4.53
2	A'	3136	3001	71.19
3	A'	3135	2999	62.01
4	A'	3060	2928	29.77
5	A'	3051	2919	31.95
6	A'	3037	2906	15.22
7	A'	3028	2897	22.39
8	A'	1599	1530	0.76
9	A'	1582	1514	9.91
10	A'	1577	1509	8.88
11	A'	1562	1495	4.17
12	A'	1489	1424	4.86
13	A'	1487	1423	2.57
14	A'	1430	1368	2.17
15	A'	1370	1310	13.45
16	A'	1266	1212	27.11
17	A'	1255	1201	1.95
18	A'	1167	1117	15.74
19	A'	1040	996	16.47
20	A'	981	939	9.71
21	A'	976	934	59.41
22	A'	804	769	6.33
23	A'	570	546	1.40
24	A'	411	393	7.04
25	A'	329	314	9.02
26	A'	252	242	0.03
27	A'	217	207	3.27
28	A"	3133	2998	25.25
29	A"	3130	2995	1.31
30	A"	3114	2980	54.00
31	A"	3080	2947	36.36
32	A"	3047	2915	23.75
33	A"	1571	1503	1.57
34	A"	1562	1494	0.78
35	A"	1471	1407	6.81
36	A"	1423	1361	2.49
37	A"	1363	1304	0.41
38	A"	1268	1213	0.38
39	A"	1207	1155	4.55
40	A"	1037	992	0.06
41	A"	1006	962	0.01
42	A"	966	925	0.88
43	A"	821	785	0.00
44	A"	378	361	0.01
45	A"	284	271	159.31
46	A"	244	233	3.23
47	A"	108	103	0.00
48	A"	59	56	15.13

Unscaled Zero Point Vibrational Energy (zpe) 36859.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35267.5 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 MP2/6-31G

A	B	C
0.19703	0.06055	0.05428

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.252	-0.346	2.182
H2	1.252	-0.346	-2.182
H3	0.499	-1.705	-1.310
H4	0.499	-1.705	1.310
H5	2.266	-1.521	-1.307
H6	2.266	-1.521	1.307
H7	0.042	1.504	0.885
H8	0.042	1.504	-0.885
H9	-1.487	-0.482	-0.893
H10	-1.487	-0.482	0.893
C11	1.315	-0.968	-1.278
C12	1.315	-0.968	1.278
C13	0.000	0.850	0.000
C14	-1.364	0.152	0.000
H15	-3.276	0.851	0.000
O16	-2.374	1.232	0.000
H17	2.120	0.565	0.000
C18	1.235	-0.095	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		4.3648	3.8222	1.7821	3.8190	1.7818	2.5631	3.7807	4.1200	3.0301	3.5162	1.1000	2.7855	3.4427	5.1667	4.5161	2.5194	2.1968
H2	4.3648		1.7821	3.8222	1.7818	3.8190	3.7807	2.5631	3.0301	4.1200	1.1000	3.5162	2.7855	3.4427	5.1667	4.5161	2.5194	2.1968
H3	3.8222	1.7821		2.6195	1.7765	3.1628	3.9146	3.2694	2.3693	3.2078	1.1001	2.8113	2.9141	2.9382	4.7430	4.3119	3.0820	2.2021
H4	1.7821	3.8222	2.6195		3.1628	1.7765	3.2694	3.9146	3.2078	2.3693	2.8113	1.1001	2.9141	2.9382	4.7430	4.3119	3.0820	2.2021
H5	3.8190	1.7818	1.7765	3.1628		2.6141	4.3473	3.7779	3.9158	4.4722	1.0998	2.8088	3.5300	4.2048	6.1679	5.5506	2.4658	2.1914
H6	1.7818	3.8190	3.1628	1.7765	2.6141		3.7779	4.3473	4.4722	3.9158	2.8088	1.0998	3.5300	4.2048	6.1679	5.5506	2.4658	2.1914
H7	2.5631	3.7807	3.9146	3.2694	4.3473	3.7779		1.7697	3.0728	2.5065	3.5228	2.8086	1.1013	2.1425	3.4960	2.5871	2.4462	2.1828
H8	3.7807	2.5631	3.2694	3.9146	3.7779	4.3473	1.7697		2.5065	3.0728	2.8086	3.5228	1.1013	2.1425	3.4960	2.5871	2.4462	2.1828
H9	4.1200	3.0301	2.3693	3.2078	3.9158	4.4722	3.0728	2.5065		1.7853	2.8699	3.5775	2.1867	1.1014	2.4027	2.1261	3.8608	2.8907
H10	3.0301	4.1200	3.2078	2.3693	4.4722	3.9158	2.5065	3.0728	1.7853		3.5775	2.8699	2.1867	1.1014	2.4027	2.1261	3.8608	2.8907
C11	3.5162	1.1000	1.1001	2.8113	1.0998	2.8088	3.5228	2.8086	2.8699	3.5775		2.5553	2.5822	3.1725	5.1010	4.4811	2.1523	1.5496
C12	1.1000	3.5162	2.8113	1.1001	2.8088	1.0998	2.8086	3.5228	3.5775	2.8699	2.5553		2.5822	3.1725	5.1010	4.4811	2.1523	1.5496
C13	2.7855	2.7855	2.9141	2.9141	3.5300	3.5300	1.1013	1.1013	2.1867	2.1867	2.5822	2.5822		1.5326	3.2763	2.4043	2.1393	1.5552
C14	3.4427	3.4427	2.9382	2.9382	4.2048	4.2048	2.1425	2.1425	1.1014	1.1014	3.1725	3.1725	1.5326		2.0358	1.4787	3.5089	2.6110
H15	5.1667	5.1667	4.7430	4.7430	6.1679	6.1679	3.4960	3.4960	2.4027	2.4027	5.1010	5.1010	3.2763	2.0358		0.9800	5.4041	4.6094
O16	4.5161	4.5161	4.3119	4.3119	5.5506	5.5506	2.5871	2.5871	2.1261	2.1261	4.4811	4.4811	2.4043	1.4787	0.9800		4.5432	3.8451
H17	2.5194	2.5194	3.0820	3.0820	2.4658	2.4658	2.4462	2.4462	3.8608	3.8608	2.1523	2.1523	2.1393	3.5089	5.4041	4.5432		1.1044
C18	2.1968	2.1968	2.2021	2.2021	2.1914	2.1914	2.1828	2.1828	2.8907	2.8907	1.5496	1.5496	1.5552	2.6110	4.6094	3.8451	1.1044

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	108.192	H1	C12	H6	108.184
H1	C12	C18	110.875	H2	C11	H3	108.192
H2	C11	H5	108.184	H2	C11	C18	110.875
H3	C11	H5	107.710	H3	C11	C18	111.293
H4	C12	H6	107.710	H4	C12	C18	111.293
H5	C11	C18	110.464	H6	C12	C18	110.464
H7	C13	H8	106.924	H7	C13	C14	107.740
H7	C13	C18	109.315	H8	C13	C14	107.740
H8	C13	C18	109.315	H9	C14	H10	108.282
H9	C14	C13	111.181	H9	C14	O16	110.125
H10	C14	C13	111.181	H10	C14	O16	110.125
C11	C18	C12	111.082	C11	C18	C13	112.544
C11	C18	H17	107.192	C12	C18	C13	112.544
C12	C18	H17	107.192	C13	C14	O16	105.948
C13	C18	H17	105.851	C14	C13	C18	115.466
C14	O16	H15	110.135

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: MP2/6-31G

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 C5H12O (1-Butanol, 3-methyl-)

using model chemistry: MP2/6-31G

States and conformations

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