CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.292857
Energy at 298.15K	-271.306640
HF Energy	-271.292857
Nuclear repulsion energy	257.316401

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4184	3793	58.00
2	A'	3217	2916	122.61
3	A'	3213	2912	79.98
4	A'	3168	2872	15.97
5	A'	3159	2863	71.07
6	A'	3146	2852	16.57
7	A'	3137	2844	18.59
8	A'	1657	1502	2.36
9	A'	1628	1476	9.88
10	A'	1627	1475	5.63
11	A'	1615	1464	1.84
12	A'	1592	1443	4.81
13	A'	1548	1403	2.87
14	A'	1497	1356	1.96
15	A'	1464	1327	23.82
16	A'	1342	1217	56.70
17	A'	1302	1181	1.79
18	A'	1210	1097	2.27
19	A'	1168	1059	115.77
20	A'	1068	968	2.67
21	A'	1018	923	9.31
22	A'	841	762	4.88
23	A'	596	541	1.76
24	A'	435	394	6.30
25	A'	349	317	5.10
26	A'	273	247	0.02
27	A'	226	205	1.98
28	A"	3211	2910	64.75
29	A"	3209	2908	9.96
30	A"	3201	2901	46.03
31	A"	3167	2871	37.96
32	A"	3151	2856	22.73
33	A"	1616	1465	0.94
34	A"	1604	1454	0.40
35	A"	1531	1388	6.66
36	A"	1488	1348	1.11
37	A"	1436	1301	0.00
38	A"	1358	1231	0.37
39	A"	1275	1156	6.57
40	A"	1078	977	0.12
41	A"	1035	938	0.00
42	A"	1000	906	0.28
43	A"	850	771	0.00
44	A"	393	357	0.02
45	A"	285	258	116.95
46	A"	254	230	3.69
47	A"	115	104	0.01
48	A"	77	70	10.85

Unscaled Zero Point Vibrational Energy (zpe) 38506.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34901.8 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 HF/Def2TZVPP

A	B	C
0.20264	0.06221	0.05570

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.199	-0.506	2.160
H2	1.199	-0.506	-2.160
H3	0.326	-1.762	-1.308
H4	0.326	-1.762	1.308
H5	2.069	-1.751	-1.291
H6	2.069	-1.751	1.291
H7	0.222	1.467	0.867
H8	0.222	1.467	-0.867
H9	-1.566	-0.251	-0.876
H10	-1.566	-0.251	0.876
C11	1.193	-1.114	-1.263
C12	1.193	-1.114	1.263
C13	0.093	0.828	0.000
C14	-1.350	0.349	0.000
H15	-3.085	1.221	0.000
O16	-2.185	1.485	0.000
H17	2.131	0.300	0.000
C18	1.193	-0.248	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		4.3192	3.7904	1.7513	3.7704	1.7499	2.5522	3.7426	4.1141	3.0592	3.4758	1.0840	2.7691	3.4490	5.0990	4.4807	2.4861	2.1749
H2	4.3192		1.7513	3.7904	1.7499	3.7704	3.7426	2.5522	3.0592	4.1141	1.0840	3.4758	2.7691	3.4490	5.0990	4.4807	2.4861	2.1749
H3	3.7904	1.7513		2.6163	1.7435	3.1299	3.8947	3.2604	2.4594	3.2608	1.0834	2.7893	2.9116	2.9966	4.7165	4.3078	3.0368	2.1807
H4	1.7513	3.7904	2.6163		3.1299	1.7435	3.2604	3.8947	3.2608	2.4594	2.7893	1.0834	2.9116	2.9966	4.7165	4.3078	3.0368	2.1807
H5	3.7704	1.7499	1.7435	3.1299		2.5824	4.2924	3.7343	3.9542	4.4901	1.0838	2.7740	3.4969	4.2157	6.0882	5.4985	2.4246	2.1666
H6	1.7499	3.7704	3.1299	1.7435	2.5824		3.7343	4.2924	4.4901	3.9542	2.7740	1.0838	3.4969	4.2157	6.0882	5.4985	2.4246	2.1666
H7	2.5522	3.7426	3.8947	3.2604	4.2924	3.7343		1.7348	3.0311	2.4795	3.4841	2.7854	1.0845	2.1151	3.4275	2.5583	2.3991	2.1528
H8	3.7426	2.5522	3.2604	3.8947	3.7343	4.2924	1.7348		2.4795	3.0311	2.7854	3.4841	1.0845	2.1151	3.4275	2.5583	2.3991	2.1528
H9	4.1141	3.0592	2.4594	3.2608	3.9542	4.4901	3.0311	2.4795		1.7521	2.9162	3.5956	2.1644	1.0838	2.2898	2.0407	3.8389	2.8945
H10	3.0592	4.1141	3.2608	2.4594	4.4901	3.9542	2.4795	3.0311	1.7521		3.5956	2.9162	2.1644	1.0838	2.2898	2.0407	3.8389	2.8945
C11	3.4758	1.0840	1.0834	2.7893	1.0838	2.7740	3.4841	2.7854	2.9162	3.5956		2.5250	2.5647	3.1943	5.0345	4.4447	2.1151	1.5310
C12	1.0840	3.4758	2.7893	1.0834	2.7740	1.0838	2.7854	3.4841	3.5956	2.9162	2.5250		2.5647	3.1943	5.0345	4.4447	2.1151	1.5310
C13	2.7691	2.7691	2.9116	2.9116	3.4969	3.4969	1.0845	1.0845	2.1644	2.1644	2.5647	2.5647		1.5206	3.2017	2.3700	2.1054	1.5393
C14	3.4490	3.4490	2.9966	2.9966	4.2157	4.2157	2.1151	2.1151	1.0838	1.0838	3.1943	3.1943	1.5206		1.9413	1.4091	3.4815	2.6125
H15	5.0990	5.0990	4.7165	4.7165	6.0882	6.0882	3.4275	3.4275	2.2898	2.2898	5.0345	5.0345	3.2017	1.9413		0.9379	5.2963	4.5230
O16	4.4807	4.4807	4.3078	4.3078	5.4985	5.4985	2.5583	2.5583	2.0407	2.0407	4.4447	4.4447	2.3700	1.4091	0.9379		4.4750	3.7961
H17	2.4861	2.4861	3.0368	3.0368	2.4246	2.4246	2.3991	2.3991	3.8389	3.8389	2.1151	2.1151	2.1054	3.4815	5.2963	4.4750		1.0864
C18	2.1749	2.1749	2.1807	2.1807	2.1666	2.1666	2.1528	2.1528	2.8945	2.8945	1.5310	1.5310	1.5393	2.6125	4.5230	3.7961	1.0864

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	107.804	H1	C12	H6	107.652
H1	C12	C18	111.401	H2	C11	H3	107.804
H2	C11	H5	107.652	H2	C11	C18	111.401
H3	C11	H5	107.117	H3	C11	C18	111.909
H4	C12	H6	107.117	H4	C12	C18	111.909
H5	C11	C18	110.749	H6	C12	C18	110.749
H7	C13	H8	106.218	H7	C13	C14	107.376
H7	C13	C18	109.040	H8	C13	C14	107.376
H8	C13	C18	109.040	H9	C14	H10	107.870
H9	C14	C13	111.305	H9	C14	O16	109.199
H10	C14	C13	111.305	H10	C14	O16	109.199
C11	C18	C12	111.106	C11	C18	C13	113.306
C11	C18	H17	106.586	C12	C18	C13	113.306
C12	C18	H17	106.586	C13	C14	O16	107.929
C13	C18	H17	105.310	C14	C13	C18	117.247
C14	O16	H15	109.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	H	0.063
2	H	0.063
3	H	0.045
4	H	0.045
5	H	0.061
6	H	0.061
7	H	0.049
8	H	0.049
9	H	0.037
10	H	0.037
11	C	-0.225
12	C	-0.225
13	C	-0.063
14	C	0.102
15	H	0.193
16	O	-0.412
17	H	0.009
18	C	0.111

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

	x	y	z	Total
	-0.316	-1.462	0.000	1.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.993	2.875	0.000
y	2.875	-44.439	0.000
z	0.000	0.000	-40.634

Traceless
	x	y	z
x	7.544	2.875	0.000
y	2.875	-6.626	0.000
z	0.000	0.000	-0.918

Polar
3z²-r²	-1.835
x²-y²	9.446
xy	2.875
xz	0.000
yz	0.000

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

	x	y	z
x	9.621	-0.718	0.000
y	-0.718	9.009	0.000
z	0.000	0.000	8.941

<r²> (average value of r²) Å²

<r²>	223.135
(<r²>)^1/2	14.938

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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