CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.948855
Energy at 298.15K	-272.962229
Nuclear repulsion energy	256.472805

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3729	32.49
2	A'	3133	3003	49.05
3	A'	3129	2999	75.57
4	A'	3060	2933	31.23
5	A'	3051	2924	32.77
6	A'	3042	2915	11.50
7	A'	3020	2895	40.24
8	A'	1506	1443	1.36
9	A'	1491	1429	12.78
10	A'	1490	1428	6.65
11	A'	1475	1414	2.87
12	A'	1445	1385	2.91
13	A'	1409	1350	4.49
14	A'	1361	1305	1.16
15	A'	1338	1282	30.59
16	A'	1249	1197	20.13
17	A'	1206	1156	4.86
18	A'	1124	1077	0.60
19	A'	1083	1037	103.86
20	A'	1008	966	7.09
21	A'	970	930	8.17
22	A'	816	782	4.53
23	A'	560	537	1.36
24	A'	406	389	6.09
25	A'	328	314	5.10
26	A'	249	239	0.11
27	A'	207	198	1.95
28	A"	3132	3001	20.53
29	A"	3124	2994	2.49
30	A"	3107	2977	46.64
31	A"	3060	2933	40.96
32	A"	3046	2919	19.43
33	A"	1478	1417	0.97
34	A"	1465	1404	0.45
35	A"	1393	1335	11.01
36	A"	1358	1302	0.04
37	A"	1312	1257	0.03
38	A"	1243	1191	0.02
39	A"	1179	1129	3.39
40	A"	1011	969	0.22
41	A"	963	923	0.01
42	A"	919	881	0.60
43	A"	787	754	0.15
44	A"	368	352	0.00
45	A"	293	281	103.39
46	A"	227	218	0.78
47	A"	102	98	0.02
48	A"	59	57	9.52

Unscaled Zero Point Vibrational Energy (zpe) 36337.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34821.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.20118	0.06228	0.05580

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.197	-0.453	2.169
H2	1.197	-0.453	-2.169
H3	0.327	-1.733	-1.299
H4	0.327	-1.733	1.299
H5	2.095	-1.709	-1.296
H6	2.095	-1.709	1.296
H7	0.191	1.492	0.880
H8	0.191	1.492	-0.880
H9	-1.507	-0.329	-0.891
H10	-1.507	-0.329	0.891
C11	1.202	-1.070	-1.261
C12	1.202	-1.070	1.261
C13	0.082	0.843	0.000
C14	-1.333	0.295	0.000
H15	-3.123	1.083	0.000
O16	-2.220	1.409	0.000
H17	2.143	0.365	0.000
C18	1.202	-0.207	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		4.3375	3.7978	1.7752	3.7930	1.7735	2.5405	3.7540	4.0846	2.9927	3.4849	1.0979	2.7615	3.4150	5.0716	4.4546	2.5037	2.1827
H2	4.3375		1.7752	3.7978	1.7735	3.7930	3.7540	2.5405	2.9927	4.0846	1.0979	3.4849	2.7615	3.4150	5.0716	4.4546	2.5037	2.1827
H3	3.7978	1.7752		2.5988	1.7674	3.1399	3.8955	3.2555	2.3455	3.1829	1.0983	2.7857	2.8959	2.9257	4.6394	4.2486	3.0643	2.1874
H4	1.7752	3.7978	2.5988		3.1399	1.7674	3.2555	3.8955	3.1829	2.3455	2.7857	1.0983	2.8959	2.9257	4.6394	4.2486	3.0643	2.1874
H5	3.7930	1.7735	1.7674	3.1399		2.5917	4.3133	3.7471	3.8775	4.4331	1.0977	2.7823	3.4988	4.1764	6.0576	5.4785	2.4460	2.1754
H6	1.7735	3.7930	3.1399	1.7674	2.5917		3.7471	4.3133	4.4331	3.8775	2.7823	1.0977	3.4988	4.1764	6.0576	5.4785	2.4460	2.1754
H7	2.5405	3.7540	3.8955	3.2555	4.3133	3.7471		1.7610	3.0560	2.4903	3.4893	2.7810	1.0995	2.1287	3.4536	2.5684	2.4197	2.1639
H8	3.7540	2.5405	3.2555	3.8955	3.7471	4.3133	1.7610		2.4903	3.0560	2.7810	3.4893	1.0995	2.1287	3.4536	2.5684	2.4197	2.1639
H9	4.0846	2.9927	2.3455	3.1829	3.8775	4.4331	3.0560	2.4903		1.7816	2.8326	3.5379	2.1658	1.1017	2.3239	2.0794	3.8206	2.8541
H10	2.9927	4.0846	3.1829	2.3455	4.4331	3.8775	2.4903	3.0560	1.7816		3.5379	2.8326	2.1658	1.1017	2.3239	2.0794	3.8206	2.8541
C11	3.4849	1.0979	1.0983	2.7857	1.0977	2.7823	3.4893	2.7810	2.8326	3.5379		2.5220	2.5508	3.1435	4.9933	4.4100	2.1300	1.5286
C12	1.0979	3.4849	2.7857	1.0983	2.7823	1.0977	2.7810	3.4893	3.5379	2.8326	2.5220		2.5508	3.1435	4.9933	4.4100	2.1300	1.5286
C13	2.7615	2.7615	2.8959	2.8959	3.4988	3.4988	1.0995	1.0995	2.1658	2.1658	2.5508	2.5508		1.5169	3.2136	2.3702	2.1161	1.5352
C14	3.4150	3.4150	2.9257	2.9257	4.1764	4.1764	2.1287	2.1287	1.1017	1.1017	3.1435	3.1435	1.5169		1.9557	1.4238	3.4768	2.5841
H15	5.0716	5.0716	4.6394	4.6394	6.0576	6.0576	3.4536	3.4536	2.3239	2.3239	4.9933	4.9933	3.2136	1.9557		0.9600	5.3148	4.5131
O16	4.4546	4.4546	4.2486	4.2486	5.4785	5.4785	2.5684	2.5684	2.0794	2.0794	4.4100	4.4100	2.3702	1.4238	0.9600		4.4862	3.7842
H17	2.5037	2.5037	3.0643	3.0643	2.4460	2.4460	2.4197	2.4197	3.8206	3.8206	2.1300	2.1300	2.1161	3.4768	5.3148	4.4862		1.1011
C18	2.1827	2.1827	2.1874	2.1874	2.1754	2.1754	2.1639	2.1639	2.8541	2.8541	1.5286	1.5286	1.5352	2.5841	4.5131	3.7842	1.1011

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	107.858	H1	C12	H6	107.749
H1	C12	C18	111.357	H2	C11	H3	107.858
H2	C11	H5	107.749	H2	C11	C18	111.357
H3	C11	H5	107.185	H3	C11	C18	111.713
H4	C12	H6	107.185	H4	C12	C18	111.713
H5	C11	C18	110.784	H6	C12	C18	110.784
H7	C13	H8	106.419	H7	C13	C14	107.833
H7	C13	C18	109.325	H8	C13	C14	107.833
H8	C13	C18	109.325	H9	C14	H10	107.907
H9	C14	C13	110.595	H9	C14	O16	110.194
H10	C14	C13	110.595	H10	C14	O16	110.194
C11	C18	C12	111.169	C11	C18	C13	112.730
C11	C18	H17	107.065	C12	C18	C13	112.730
C12	C18	H17	107.065	C13	C14	O16	107.370
C13	C18	H17	105.590	C14	C13	C18	115.703
C14	O16	H15	108.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.141
2	H	-0.141
3	H	-0.101
4	H	-0.101
5	H	-0.182
6	H	-0.182
7	H	-0.246
8	H	-0.246
9	H	-0.296
10	H	-0.296
11	C	0.855
12	C	0.855
13	C	0.561
14	C	1.142
15	H	0.118
16	O	-0.548
17	H	-0.268
18	C	-0.784

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.177	-1.430	0.000	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.367	2.983	0.000
y	2.983	-44.232	0.000
z	0.000	0.000	-40.610

Traceless
	x	y	z
x	7.054	2.983	0.000
y	2.983	-6.244	0.000
z	0.000	0.000	-0.810

Polar
3z²-r²	-1.621
x²-y²	8.865
xy	2.983
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.756	-0.896	0.000
y	-0.896	10.053	0.000
z	0.000	0.000	9.957

<r²> (average value of r²) Å²

<r²>	223.244
(<r²>)^1/2	14.941

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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