CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-272.905735
Energy at 298.15K	-272.919121
Nuclear repulsion energy	258.698671

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3634	20.97
2	A	3179	3014	16.12
3	A	3155	2992	45.94
4	A	3148	2985	38.48
5	A	3138	2976	36.10
6	A	3096	2936	21.09
7	A	3075	2916	45.61
8	A	3069	2911	61.81
9	A	3062	2904	28.06
10	A	3052	2894	10.10
11	A	3045	2887	32.75
12	A	2998	2843	52.89
13	A	1555	1474	2.37
14	A	1544	1464	6.15
15	A	1540	1460	9.88
16	A	1535	1455	5.49
17	A	1527	1449	7.31
18	A	1517	1439	1.40
19	A	1485	1408	3.55
20	A	1447	1372	3.69
21	A	1436	1362	7.13
22	A	1415	1342	0.90
23	A	1387	1316	4.25
24	A	1350	1280	2.24
25	A	1323	1255	13.56
26	A	1291	1224	6.33
27	A	1270	1204	30.68
28	A	1207	1144	1.36
29	A	1193	1131	5.26
30	A	1149	1090	0.35
31	A	1113	1056	89.11
32	A	1069	1014	2.67
33	A	1042	988	14.47
34	A	991	940	7.09
35	A	942	893	2.03
36	A	935	886	1.83
37	A	840	796	4.01
38	A	774	734	5.77
39	A	500	474	6.65
40	A	446	423	1.57
41	A	392	371	2.34
42	A	281	266	4.94
43	A	273	259	78.65
44	A	251	238	34.57
45	A	238	225	4.10
46	A	224	212	4.05
47	A	119	113	4.02
48	A	75	72	4.30

Unscaled Zero Point Vibrational Energy (zpe) 36760.8 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34860.3 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 mPW1PW91/6-31G*

A	B	C
0.16606	0.07587	0.05669

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	1.680	-0.008
H2	-1.816	1.618	-0.351
H3	-0.793	1.911	1.064
H4	-0.294	2.514	-0.523
O5	-2.089	-0.859	-0.230
H6	-2.564	-1.593	0.176
C7	-0.798	-0.802	0.348
H8	-0.857	-0.656	1.440
H9	-0.254	-1.740	0.170
C10	-0.043	0.369	-0.269
H11	-0.022	0.194	-1.354
C12	2.298	-0.725	-0.166
H13	3.331	-0.550	0.148
H14	1.979	-1.670	0.285
H15	2.301	-0.862	-1.253
C16	1.402	0.443	0.237
H17	1.843	1.372	-0.144
H18	1.395	0.544	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0918	1.0968	1.0947	2.8635	3.7307	2.5065	2.7487	3.4649	1.5271	2.1441	3.9106	4.6810	4.3504	4.1849	2.5215	2.6465	2.7959
H2	1.0918		1.7706	1.7744	2.4944	3.3385	2.7165	3.0491	3.7403	2.1705	2.5010	4.7385	5.6078	5.0616	4.8906	3.4763	3.6738	3.7803
H3	1.0968	1.7706		1.7694	3.3200	4.0248	2.8052	2.5945	3.7974	2.1723	3.0645	4.2447	4.8892	4.5950	4.7573	2.7674	2.9498	2.5931
H4	1.0947	1.7744	1.7694		3.8312	4.7437	3.4645	3.7701	4.3103	2.1746	2.4794	4.1640	4.7939	4.8294	4.3203	2.7824	2.4528	3.1885
O5	2.8635	2.4944	3.3200	3.8312		0.9641	1.4155	2.0852	2.0746	2.3856	2.5776	4.3894	5.4422	4.1800	4.5077	3.7550	4.5219	4.0668
H6	3.7307	3.3385	4.0248	4.7437	0.9641		1.9425	2.3214	2.3143	3.2244	3.4634	4.9503	5.9866	4.5447	5.1228	4.4584	5.3214	4.6442
C7	2.5065	2.7165	2.8052	3.4645	1.4155	1.9425		1.1032	1.0995	1.5231	2.1193	3.1394	4.1419	2.9105	3.4889	2.5304	3.4562	2.7540
H8	2.7487	3.0491	2.5945	3.7701	2.0852	2.3214	1.1032		1.7755	2.1523	3.0376	3.5409	4.3842	3.2259	4.1555	2.7855	3.7301	2.5536
H9	3.4649	3.7403	3.7974	4.3103	2.0746	2.3143	1.0995	1.7755		2.1644	2.4736	2.7670	3.7779	2.2373	3.0539	2.7414	3.7665	3.0471
C10	1.5271	2.1705	2.1723	2.1746	2.3856	3.2244	1.5231	2.1523	2.1644		1.0991	2.5864	3.5223	2.9245	2.8247	1.5334	2.1409	2.1585
H11	2.1441	2.5010	3.0645	2.4794	2.5776	3.4634	2.1193	3.0376	2.4736	1.0991		2.7637	3.7489	3.1880	2.5538	2.1496	2.5164	3.0559
C12	3.9106	4.7385	4.2447	4.1640	4.3894	4.9503	3.1394	3.5409	2.7670	2.5864	2.7637		1.0943	1.0940	1.0953	1.5264	2.1465	2.1608
H13	4.6810	5.6078	4.8892	4.7939	5.4422	5.9866	4.1419	4.3842	3.7779	3.5223	3.7489	1.0943		1.7610	1.7669	2.1715	2.4483	2.5193
H14	4.3504	5.0616	4.5950	4.8294	4.1800	4.5447	2.9105	3.2259	2.2373	2.9245	3.1880	1.0940	1.7610		1.7665	2.1909	3.0752	2.5177
H15	4.1849	4.8906	4.7573	4.3203	4.5077	5.1228	3.4889	4.1555	3.0539	2.8247	2.5538	1.0953	1.7669	1.7665		2.1748	2.5359	3.0782
C16	2.5215	3.4763	2.7674	2.7824	3.7550	4.4584	2.5304	2.7855	2.7414	1.5334	2.1496	1.5264	2.1715	2.1909	2.1748		1.0968	1.0989
H17	2.6465	3.6738	2.9498	2.4528	4.5219	5.3214	3.4562	3.7301	3.7665	2.1409	2.5164	2.1465	2.4483	3.0752	2.5359	1.0968		1.7500
H18	2.7959	3.7803	2.5931	3.1885	4.0668	4.6442	2.7540	2.5536	3.0471	2.1585	3.0559	2.1608	2.5193	2.5177	3.0782	1.0989	1.7500

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.523	C1	C10	H11	108.352
C1	C10	C16	110.947	H2	C1	H3	108.002
H2	C1	H4	108.492	H2	C1	C10	110.852
H3	C1	H4	107.680	H3	C1	C10	110.691
H4	C1	C10	111.004	O5	C7	H8	111.155
O5	C7	H9	110.530	O5	C7	C10	108.495
H6	O5	C7	107.923	C7	C10	H11	106.727
C7	C10	C16	111.763	H8	C7	H9	107.428
H8	C7	C10	109.029	H9	C7	C10	110.193
C10	C16	C12	115.402	C10	C16	H17	107.816
C10	C16	H18	109.052	H11	C10	C16	108.353
C12	C16	H17	108.717	C12	C16	H18	109.708
H13	C12	H14	107.174	H13	C12	H15	107.593
H13	C12	C16	110.831	H14	C12	H15	107.579
H14	C12	C16	112.407	H15	C12	C16	111.034
H17	C16	H18	105.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	H	0.197
3	H	0.157
4	H	0.164
5	O	-0.638
6	H	0.408
7	C	-0.070
8	H	0.136
9	H	0.146
10	C	-0.144
11	H	0.167
12	C	-0.525
13	H	0.172
14	H	0.169
15	H	0.171
16	C	-0.316
17	H	0.166
18	H	0.157

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

	x	y	z	Total
	0.408	-1.030	0.990	1.486
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.375	3.246	-2.483
y	3.246	-36.822	-1.582
z	-2.483	-1.582	-39.492

Traceless
	x	y	z
x	-1.217	3.246	-2.483
y	3.246	2.611	-1.582
z	-2.483	-1.582	-1.394

Polar
3z²-r²	-2.788
x²-y²	-2.552
xy	3.246
xz	-2.483
yz	-1.582

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	214.522
(<r²>)^1/2	14.647

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

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, 2-methyl-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)