CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-49.997055
Energy at 298.15K	-50.010789
Nuclear repulsion energy	147.081294

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4075	3673	21.29
2	A'	3281	2958	229.52
3	A'	3276	2953	137.23
4	A'	3231	2913	7.17
5	A'	3226	2908	118.97
6	A'	3202	2886	18.34
7	A'	3194	2879	34.60
8	A'	1670	1505	2.49
9	A'	1648	1485	14.29
10	A'	1644	1482	9.12
11	A'	1633	1472	3.87
12	A'	1589	1432	6.32
13	A'	1569	1414	6.04
14	A'	1512	1363	2.28
15	A'	1468	1324	15.96
16	A'	1324	1193	8.14
17	A'	1319	1189	42.22
18	A'	1220	1099	29.40
19	A'	1137	1025	84.34
20	A'	1074	969	34.65
21	A'	1029	927	6.94
22	A'	842	759	7.17
23	A'	598	539	2.23
24	A'	429	387	8.19
25	A'	343	309	9.22
26	A'	264	238	0.02
27	A'	225	203	3.55
28	A"	3293	2969	171.25
29	A"	3273	2951	26.69
30	A"	3267	2945	1.19
31	A"	3259	2938	27.79
32	A"	3192	2877	67.18
33	A"	1636	1475	2.09
34	A"	1626	1466	0.50
35	A"	1552	1399	9.33
36	A"	1500	1352	1.21
37	A"	1437	1295	0.10
38	A"	1352	1219	0.07
39	A"	1281	1154	10.71
40	A"	1089	981	0.03
41	A"	1055	951	0.01
42	A"	1016	916	0.84
43	A"	867	782	0.11
44	A"	389	351	0.29
45	A"	294	265	203.59
46	A"	251	226	3.00
47	A"	111	100	0.00
48	A"	72	65	17.67

Unscaled Zero Point Vibrational Energy (zpe) 38915.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35078.8 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/CEP-31G

A	B	C
0.19809	0.06086	0.05455

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.255	-0.338	2.178
H2	1.255	-0.338	-2.178
H3	0.533	-1.693	-1.308
H4	0.533	-1.693	1.308
H5	2.279	-1.481	-1.308
H6	2.279	-1.481	1.308
H7	0.037	1.513	0.875
H8	0.037	1.513	-0.875
H9	-1.489	-0.465	-0.885
H10	-1.489	-0.465	0.885
C11	1.328	-0.946	-1.275
C12	1.328	-0.946	1.275
C13	0.000	0.864	0.000
C14	-1.363	0.159	0.000
H15	-3.264	0.871	0.000
O16	-2.368	1.206	0.000
H17	2.110	0.589	0.000
C18	1.240	-0.071	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		4.3552	3.8088	1.7647	3.8083	1.7637	2.5702	3.7718	4.1137	3.0359	3.5063	1.0911	2.7859	3.4417	5.1606	4.5004	2.5164	2.1940
H2	4.3552		1.7647	3.8088	1.7637	3.8083	3.7718	2.5702	3.0359	4.1137	1.0911	3.5063	2.7859	3.4417	5.1606	4.5004	2.5164	2.1940
H3	3.8088	1.7647		2.6160	1.7585	3.1520	3.9101	3.2729	2.4035	3.2258	1.0913	2.8037	2.9210	2.9560	4.7655	4.3049	3.0668	2.2006
H4	1.7647	3.8088	2.6160		3.1520	1.7585	3.2729	3.9101	3.2258	2.4035	2.8037	1.0913	2.9210	2.9560	4.7655	4.3049	3.0668	2.2006
H5	3.8083	1.7637	1.7585	3.1520		2.6157	4.3303	3.7650	3.9251	4.4760	1.0912	2.8035	3.5215	4.2029	6.1621	5.5248	2.4542	2.1861
H6	1.7637	3.8083	3.1520	1.7585	2.6157		3.7650	4.3303	4.4760	3.9251	2.8035	1.0912	3.5215	4.2029	6.1621	5.5248	2.4542	2.1861
H7	2.5702	3.7718	3.9101	3.2729	4.3303	3.7650		1.7496	3.0551	2.4976	3.5121	2.8061	1.0900	2.1352	3.4751	2.5778	2.4324	2.1723
H8	3.7718	2.5702	3.2729	3.9101	3.7650	4.3303	1.7496		2.4976	3.0551	2.8061	3.5121	1.0900	2.1352	3.4751	2.5778	2.4324	2.1723
H9	4.1137	3.0359	2.4035	3.2258	3.9251	4.4760	3.0551	2.4976		1.7694	2.8843	3.5820	2.1824	1.0896	2.3918	2.0847	3.8529	2.8953
H10	3.0359	4.1137	3.2258	2.4035	4.4760	3.9251	2.4976	3.0551	1.7694		3.5820	2.8843	2.1824	1.0896	2.3918	2.0847	3.8529	2.8953
C11	3.5063	1.0911	1.0913	2.8037	1.0912	2.8035	3.5121	2.8061	2.8843	3.5820		2.5495	2.5817	3.1766	5.1011	4.4632	2.1432	1.5491
C12	1.0911	3.5063	2.8037	1.0913	2.8035	1.0912	2.8061	3.5121	3.5820	2.8843	2.5495		2.5817	3.1766	5.1011	4.4632	2.1432	1.5491
C13	2.7859	2.7859	2.9210	2.9210	3.5215	3.5215	1.0900	1.0900	2.1824	2.1824	2.5817	2.5817		1.5346	3.2644	2.3927	2.1280	1.5524
C14	3.4417	3.4417	2.9560	2.9560	4.2029	4.2029	2.1352	2.1352	1.0896	1.0896	3.1766	3.1766	1.5346		2.0303	1.4511	3.5000	2.6131
H15	5.1606	5.1606	4.7655	4.7655	6.1621	6.1621	3.4751	3.4751	2.3918	2.3918	5.1011	5.1011	3.2644	2.0303		0.9565	5.3820	4.6017
O16	4.5004	4.5004	4.3049	4.3049	5.5248	5.5248	2.5778	2.5778	2.0847	2.0847	4.4632	4.4632	2.3927	1.4511	0.9565		4.5207	3.8271
H17	2.5164	2.5164	3.0668	3.0668	2.4542	2.4542	2.4324	2.4324	3.8529	3.8529	2.1432	2.1432	2.1280	3.5000	5.3820	4.5207		1.0921
C18	2.1940	2.1940	2.2006	2.2006	2.1861	2.1861	2.1723	2.1723	2.8953	2.8953	1.5491	1.5491	1.5524	2.6131	4.6017	3.8271	1.0921

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	107.913	H1	C12	H6	107.844
H1	C12	C18	111.221	H2	C11	H3	107.913
H2	C11	H5	107.844	H2	C11	C18	111.221
H3	C11	H5	107.363	H3	C11	C18	111.734
H4	C12	H6	107.363	H4	C12	C18	111.734
H5	C11	C18	110.590	H6	C12	C18	110.590
H7	C13	H8	106.759	H7	C13	C14	107.682
H7	C13	C18	109.342	H8	C13	C14	107.682
H8	C13	C18	109.342	H9	C14	H10	108.572
H9	C14	C13	111.412	H9	C14	O16	109.456
H10	C14	C13	111.412	H10	C14	O16	109.456
C11	C18	C12	110.759	C11	C18	C13	112.694
C11	C18	H17	107.209	C12	C18	C13	112.694
C12	C18	H17	107.209	C13	C14	O16	106.497
C13	C18	H17	105.846	C14	C13	C18	115.663
C14	O16	H15	113.379

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	H	0.121
2	H	0.121
3	H	0.087
4	H	0.087
5	H	0.115
6	H	0.115
7	H	0.106
8	H	0.106
9	H	0.101
10	H	0.101
11	C	-0.391
12	C	-0.391
13	C	-0.115
14	C	-0.120
15	H	0.367
16	O	-0.582
17	H	0.084
18	C	0.087

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

	x	y	z	Total
	-0.080	-2.075	0.000	2.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.273	4.998	0.000
y	4.998	-44.950	0.000
z	0.000	0.000	-40.593

Traceless
	x	y	z
x	7.499	4.998	0.000
y	4.998	-7.018	0.000
z	0.000	0.000	-0.482

Polar
3z²-r²	-0.963
x²-y²	9.678
xy	4.998
xz	0.000
yz	0.000

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

	x	y	z
x	8.607	-0.525	0.000
y	-0.525	7.573	0.000
z	0.000	0.000	7.460

<r²> (average value of r²) Å²

<r²>	188.027
(<r²>)^1/2	13.712

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

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

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