CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.642789
Energy at 298.15K	-272.656171
HF Energy	-272.642789
Nuclear repulsion energy	256.744181

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3634	17.68
2	A'	3145	2989	45.61
3	A'	3142	2986	70.71
4	A'	3069	2917	14.05
5	A'	3066	2913	41.43
6	A'	3048	2896	12.40
7	A'	3011	2861	48.38
8	A'	1557	1480	2.00
9	A'	1538	1461	7.48
10	A'	1535	1459	11.88
11	A'	1515	1440	2.47
12	A'	1485	1411	3.82
13	A'	1447	1375	4.54
14	A'	1389	1320	1.30
15	A'	1363	1295	34.30
16	A'	1268	1205	32.17
17	A'	1224	1163	4.85
18	A'	1147	1090	2.74
19	A'	1105	1050	95.88
20	A'	1021	971	3.19
21	A'	977	928	11.24
22	A'	820	779	4.83
23	A'	562	534	1.14
24	A'	406	385	6.78
25	A'	327	311	5.27
26	A'	250	238	0.10
27	A'	211	201	2.14
28	A"	3143	2987	18.89
29	A"	3137	2981	2.35
30	A"	3114	2959	40.55
31	A"	3063	2910	44.49
32	A"	3042	2891	39.36
33	A"	1524	1449	1.09
34	A"	1512	1437	0.60
35	A"	1430	1359	10.55
36	A"	1386	1317	0.60
37	A"	1336	1269	0.22
38	A"	1263	1200	0.03
39	A"	1197	1137	4.55
40	A"	1023	973	0.62
41	A"	978	930	0.00
42	A"	938	891	1.23
43	A"	801	762	0.01
44	A"	368	350	0.14
45	A"	297	282	122.58
46	A"	235	224	1.40
47	A"	105	99	0.00
48	A"	64	61	9.57

Unscaled Zero Point Vibrational Energy (zpe) 36703.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34879.3 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 PBE1PBE/6-31G*

A	B	C
0.20144	0.06244	0.05596

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.199	-0.452	2.167
H2	1.199	-0.452	-2.167
H3	0.328	-1.726	-1.299
H4	0.328	-1.726	1.299
H5	2.093	-1.707	-1.293
H6	2.093	-1.707	1.293
H7	0.181	1.492	0.879
H8	0.181	1.492	-0.879
H9	-1.502	-0.340	-0.887
H10	-1.502	-0.340	0.887
C11	1.204	-1.067	-1.260
C12	1.204	-1.067	1.260
C13	0.078	0.842	0.000
C14	-1.338	0.293	0.000
H15	-3.119	1.063	0.000
O16	-2.216	1.403	0.000
H17	2.143	0.371	0.000
C18	1.204	-0.201	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		4.3350	3.7945	1.7712	3.7878	1.7715	2.5448	3.7547	4.0796	2.9917	3.4820	1.0963	2.7624	3.4188	5.0641	4.4499	2.5032	2.1820
H2	4.3350		1.7712	3.7945	1.7715	3.7878	3.7547	2.5448	2.9917	4.0796	1.0963	3.4820	2.7624	3.4188	5.0641	4.4499	2.5032	2.1820
H3	3.7945	1.7712		2.5977	1.7649	3.1356	3.8886	3.2487	2.3329	3.1705	1.0967	2.7835	2.8890	2.9218	4.6209	4.2365	3.0626	2.1863
H4	1.7712	3.7945	2.5977		3.1356	1.7649	3.2487	3.8886	3.1705	2.3329	2.7835	1.0967	2.8890	2.9218	4.6209	4.2365	3.0626	2.1863
H5	3.7878	1.7715	1.7649	3.1356		2.5857	4.3134	3.7496	3.8677	4.4213	1.0961	2.7779	3.4972	4.1758	6.0426	5.4686	2.4479	2.1749
H6	1.7715	3.7878	3.1356	1.7649	2.5857		3.7496	4.3134	4.4213	3.8677	2.7779	1.0961	3.4972	4.1758	6.0426	5.4686	2.4479	2.1749
H7	2.5448	3.7547	3.8886	3.2487	4.3134	3.7496		1.7582	3.0509	2.4875	3.4883	2.7818	1.0980	2.1252	3.4422	2.5544	2.4246	2.1644
H8	3.7547	2.5448	3.2487	3.8886	3.7496	4.3134	1.7582		2.4875	3.0509	2.7818	3.4883	1.0980	2.1252	3.4422	2.5544	2.4246	2.1644
H9	4.0796	2.9917	2.3329	3.1705	3.8677	4.4213	3.0509	2.4875		1.7746	2.8266	3.5300	2.1635	1.1019	2.3174	2.0813	3.8184	2.8511
H10	2.9917	4.0796	3.1705	2.3329	4.4213	3.8677	2.4875	3.0509	1.7746		3.5300	2.8266	2.1635	1.1019	2.3174	2.0813	3.8184	2.8511
C11	3.4820	1.0963	1.0967	2.7835	1.0961	2.7779	3.4883	2.7818	2.8266	3.5300		2.5197	2.5494	3.1453	4.9812	4.4021	2.1301	1.5288
C12	1.0963	3.4820	2.7835	1.0967	2.7779	1.0961	2.7818	3.4883	3.5300	2.8266	2.5197		2.5494	3.1453	4.9812	4.4021	2.1301	1.5288
C13	2.7624	2.7624	2.8890	2.8890	3.4972	3.4972	1.0980	1.0980	2.1635	2.1635	2.5494	2.5494		1.5182	3.2048	2.3611	2.1183	1.5348
C14	3.4188	3.4188	2.9218	2.9218	4.1758	4.1758	2.1252	2.1252	1.1019	1.1019	3.1453	3.1453	1.5182		1.9414	1.4155	3.4813	2.5886
H15	5.0641	5.0641	4.6209	4.6209	6.0426	6.0426	3.4422	3.4422	2.3174	2.3174	4.9812	4.9812	3.2048	1.9414		0.9652	5.3077	4.5041
O16	4.4499	4.4499	4.2365	4.2365	5.4686	5.4686	2.5544	2.5544	2.0813	2.0813	4.4021	4.4021	2.3611	1.4155	0.9652		4.4792	3.7768
H17	2.5032	2.5032	3.0626	3.0626	2.4479	2.4479	2.4246	2.4246	3.8184	3.8184	2.1301	2.1301	2.1183	3.4813	5.3077	4.4792		1.0998
C18	2.1820	2.1820	2.1863	2.1863	2.1749	2.1749	2.1644	2.1644	2.8511	2.8511	1.5288	1.5288	1.5348	2.5886	4.5041	3.7768	1.0998

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	107.734	H1	C12	H6	107.799
H1	C12	C18	111.382	H2	C11	H3	107.734
H2	C11	H5	107.799	H2	C11	C18	111.382
H3	C11	H5	107.190	H3	C11	C18	111.709
H4	C12	H6	107.190	H4	C12	C18	111.709
H5	C11	C18	110.829	H6	C12	C18	110.829
H7	C13	H8	106.383	H7	C13	C14	107.564
H7	C13	C18	109.465	H8	C13	C14	107.564
H8	C13	C18	109.465	H9	C14	H10	107.263
H9	C14	C13	110.312	H9	C14	O16	110.925
H10	C14	C13	110.312	H10	C14	O16	110.925
C11	C18	C12	110.992	C11	C18	C13	112.641
C11	C18	H17	107.137	C12	C18	C13	112.641
C12	C18	H17	107.137	C13	C14	O16	107.134
C13	C18	H17	105.846	C14	C13	C18	115.966
C14	O16	H15	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.171
2	H	0.171
3	H	0.166
4	H	0.166
5	H	0.170
6	H	0.170
7	H	0.174
8	H	0.174
9	H	0.145
10	H	0.145
11	C	-0.518
12	C	-0.518
13	C	-0.326
14	C	-0.084
15	H	0.406
16	O	-0.635
17	H	0.165
18	C	-0.143

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

	x	y	z	Total
	-0.395	-1.408	0.000	1.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.011	2.631	0.000
y	2.631	-43.257	0.000
z	0.000	0.000	-39.864

Traceless
	x	y	z
x	7.549	2.631	0.000
y	2.631	-6.319	0.000
z	0.000	0.000	-1.230

Polar
3z²-r²	-2.460
x²-y²	9.246
xy	2.631
xz	0.000
yz	0.000

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

	x	y	z
x	9.059	-0.675	0.000
y	-0.675	8.211	0.000
z	0.000	0.000	8.111

<r²> (average value of r²) Å²

<r²>	222.100
(<r²>)^1/2	14.903

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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