CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.904827
Energy at 298.15K	-272.918130
Nuclear repulsion energy	258.361364

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3724	26.39
2	A	3146	3025	15.73
3	A	3125	3004	40.59
4	A	3118	2997	34.61
5	A	3108	2988	32.69
6	A	3065	2947	18.80
7	A	3043	2926	36.86
8	A	3038	2920	56.05
9	A	3029	2912	28.47
10	A	3020	2903	5.44
11	A	3008	2892	40.33
12	A	2960	2845	50.06
13	A	1514	1456	2.61
14	A	1504	1446	4.80
15	A	1500	1442	6.61
16	A	1495	1437	4.95
17	A	1488	1430	5.66
18	A	1477	1420	1.18
19	A	1454	1398	4.42
20	A	1407	1352	2.45
21	A	1396	1342	6.33
22	A	1384	1331	0.86
23	A	1359	1306	4.09
24	A	1323	1272	2.53
25	A	1299	1248	12.46
26	A	1268	1219	5.72
27	A	1248	1200	22.79
28	A	1185	1139	1.38
29	A	1172	1127	3.92
30	A	1133	1089	0.34
31	A	1092	1050	85.42
32	A	1052	1012	4.36
33	A	1023	983	13.87
34	A	973	935	5.81
35	A	923	887	1.46
36	A	919	884	1.92
37	A	827	795	3.83
38	A	761	732	4.91
39	A	493	474	6.05
40	A	441	424	1.36
41	A	383	368	1.59
42	A	275	264	4.93
43	A	261	251	23.11
44	A	244	234	63.48
45	A	230	221	2.73
46	A	217	209	10.76
47	A	117	112	3.63
48	A	76	73	3.64

Unscaled Zero Point Vibrational Energy (zpe) 36220.4 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34822.3 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 B3PW91/6-31G(2df,p)

A	B	C
0.16518	0.07554	0.05653

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	1.687	-0.016
H2	-1.812	1.624	-0.347
H3	-0.773	1.938	1.052
H4	-0.288	2.511	-0.550
O5	-2.090	-0.863	-0.242
H6	-2.576	-1.578	0.174
C7	-0.811	-0.794	0.362
H8	-0.892	-0.627	1.451
H9	-0.262	-1.736	0.215
C10	-0.043	0.366	-0.263
H11	-0.019	0.182	-1.346
C12	2.303	-0.727	-0.176
H13	3.334	-0.562	0.153
H14	1.978	-1.683	0.247
H15	2.317	-0.837	-1.267
C16	1.403	0.433	0.248
H17	1.844	1.371	-0.114
H18	1.394	0.514	1.344

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0923	1.0973	1.0950	2.8796	3.7352	2.5103	2.7431	3.4692	1.5293	2.1458	3.9134	4.6850	4.3586	4.1810	2.5255	2.6380	2.8148
H2	1.0923		1.7710	1.7752	2.5049	3.3329	2.7109	3.0242	3.7428	2.1721	2.5085	4.7419	5.6126	5.0648	4.8935	3.4797	3.6724	3.7908
H3	1.0973	1.7710		1.7693	3.3552	4.0481	2.8180	2.5990	3.8028	2.1750	3.0667	4.2508	4.8905	4.6182	4.7560	2.7652	2.9203	2.6091
H4	1.0950	1.7752	1.7693		3.8380	4.7417	3.4685	3.7710	4.3159	2.1779	2.4765	4.1639	4.8013	4.8335	4.3019	2.7956	2.4572	3.2259
O5	2.8796	2.5049	3.3552	3.8380		0.9594	1.4156	2.0870	2.0768	2.3882	2.5692	4.3951	5.4461	4.1785	4.5246	3.7580	4.5261	4.0683
H6	3.7352	3.3329	4.0481	4.7417	0.9594		1.9403	2.3173	2.3203	3.2234	3.4566	4.9648	5.9964	4.5561	5.1545	4.4594	5.3216	4.6378
C7	2.5103	2.7109	2.8180	3.4685	1.4156	1.9403		1.1045	1.1007	1.5255	2.1209	3.1609	4.1567	2.9302	3.5273	2.5344	3.4590	2.7459
H8	2.7431	3.0242	2.5990	3.7710	2.0870	2.3173	1.1045		1.7760	2.1552	3.0400	3.5868	4.4211	3.2870	4.2105	2.8002	3.7320	2.5576
H9	3.4692	3.7428	3.8028	4.3159	2.0768	2.3203	1.1007	1.7760		2.1672	2.4850	2.7833	3.7826	2.2407	3.1072	2.7347	3.7677	3.0132
C10	1.5293	2.1721	2.1750	2.1779	2.3882	3.2234	1.5255	2.1552	2.1672		1.0997	2.5892	3.5260	2.9230	2.8326	1.5348	2.1429	2.1605
H11	2.1458	2.5085	3.0667	2.4765	2.5692	3.4566	2.1209	3.0400	2.4850	1.0997		2.7541	3.7469	3.1629	2.5496	2.1510	2.5310	3.0571
C12	3.9134	4.7419	4.2508	4.1639	4.3951	4.9648	3.1609	3.5868	2.7833	2.5892	2.7541		1.0948	1.0944	1.0958	1.5281	2.1484	2.1629
H13	4.6850	5.6126	4.8905	4.8013	5.4461	5.9964	4.1567	4.4211	3.7826	3.5260	3.7469	1.0948		1.7615	1.7674	2.1736	2.4542	2.5175
H14	4.3586	5.0648	4.6182	4.8335	4.1785	4.5561	2.9302	3.2870	2.2407	2.9230	3.1629	1.0944	1.7615		1.7667	2.1929	3.0779	2.5246
H15	4.1810	4.8935	4.7560	4.3019	4.5246	5.1545	3.5273	4.2105	3.1072	2.8326	2.5496	1.0958	1.7674	1.7667		2.1771	2.5348	3.0809
C16	2.5255	3.4797	2.7652	2.7956	3.7580	4.4594	2.5344	2.8002	2.7347	1.5348	2.1510	1.5281	2.1736	2.1929	2.1771		1.0973	1.0995
H17	2.6380	3.6724	2.9203	2.4572	4.5261	5.3216	3.4590	3.7320	3.7677	2.1429	2.5310	2.1484	2.4542	3.0779	2.5348	1.0973		1.7495
H18	2.8148	3.7908	2.6091	3.2259	4.0683	4.6378	2.7459	2.5576	3.0132	2.1605	3.0571	2.1629	2.5175	2.5246	3.0809	1.0995	1.7495

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	110.522	C1	C10	H11	108.305
C1	C10	C16	111.024	H2	C1	H3	107.961
H2	C1	H4	108.506	H2	C1	C10	110.799
H3	C1	H4	107.624	H3	C1	C10	110.730
H4	C1	C10	111.098	O5	C7	H8	111.213
O5	C7	H9	110.621	O5	C7	C10	108.527
H6	O5	C7	108.021	C7	C10	H11	106.652
C7	C10	C16	111.819	H8	C7	H9	107.289
H8	C7	C10	109.008	H9	C7	C10	110.170
C10	C16	C12	115.423	C10	C16	H17	107.845
C10	C16	H18	109.077	H11	C10	C16	108.334
C12	C16	H17	108.723	C12	C16	H18	109.728
H13	C12	H14	107.153	H13	C12	H15	107.570
H13	C12	C16	110.855	H14	C12	H15	107.535
H14	C12	C16	112.426	H15	C12	C16	111.072
H17	C16	H18	105.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.455
2	H	0.157
3	H	0.127
4	H	0.130
5	O	-0.449
6	H	0.303
7	C	-0.093
8	H	0.101
9	H	0.105
10	C	-0.011
11	H	0.110
12	C	-0.452
13	H	0.137
14	H	0.138
15	H	0.139
16	C	-0.230
17	H	0.123
18	H	0.118

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

	x	y	z	Total
	0.332	-0.904	0.927	1.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.126	3.051	-2.355
y	3.051	-37.078	-1.498
z	-2.355	-1.498	-39.272

Traceless
	x	y	z
x	-0.951	3.051	-2.355
y	3.051	2.121	-1.498
z	-2.355	-1.498	-1.170

Polar
3z²-r²	-2.340
x²-y²	-2.048
xy	3.051
xz	-2.355
yz	-1.498

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

	x	y	z
x	9.837	-0.050	-0.048
y	-0.050	8.997	-0.088
z	-0.048	-0.088	7.894

<r²> (average value of r²) Å²

<r²>	215.168
(<r²>)^1/2	14.669

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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