CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-271.390814
Energy at 298.15K	-271.404268
Nuclear repulsion energy	255.388645

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3382	0.18
2	A'	3126	2999	62.67
3	A'	3122	2995	45.25
4	A'	3068	2943	22.67
5	A'	3050	2926	18.55
6	A'	3045	2922	7.48
7	A'	3002	2880	38.65
8	A'	1586	1522	0.94
9	A'	1570	1506	15.82
10	A'	1566	1503	13.31
11	A'	1543	1481	4.38
12	A'	1469	1409	0.47
13	A'	1460	1401	10.56
14	A'	1411	1353	0.16
15	A'	1353	1298	27.85
16	A'	1263	1212	22.72
17	A'	1229	1179	6.90
18	A'	1157	1110	7.67
19	A'	1031	989	44.40
20	A'	1005	964	20.66
21	A'	960	921	20.68
22	A'	800	768	6.76
23	A'	557	535	0.97
24	A'	400	384	6.02
25	A'	323	309	8.86
26	A'	257	246	0.04
27	A'	217	208	3.42
28	A"	3121	2994	25.94
29	A"	3117	2991	2.29
30	A"	3111	2985	23.09
31	A"	3047	2923	44.07
32	A"	3032	2908	36.54
33	A"	1556	1492	2.12
34	A"	1545	1482	0.59
35	A"	1444	1385	14.99
36	A"	1396	1340	2.23
37	A"	1354	1299	0.49
38	A"	1261	1210	1.09
39	A"	1185	1137	4.85
40	A"	1024	982	0.01
41	A"	991	951	0.19
42	A"	960	921	2.26
43	A"	827	794	0.29
44	A"	373	358	0.23
45	A"	301	289	134.44
46	A"	247	237	2.02
47	A"	108	104	0.15
48	A"	69	66	10.74

Unscaled Zero Point Vibrational Energy (zpe) 36580.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35095.3 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 B3PW91/3-21G*

A	B	C
0.19900	0.06210	0.05575

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.239	-0.337	2.172
H2	1.239	-0.337	-2.172
H3	0.467	-1.673	-1.284
H4	0.467	-1.673	1.284
H5	2.234	-1.521	-1.292
H6	2.234	-1.521	1.292
H7	0.026	1.504	0.884
H8	0.026	1.504	-0.884
H9	-1.439	-0.502	-0.891
H10	-1.439	-0.502	0.891
C11	1.295	-0.953	-1.266
C12	1.295	-0.953	1.266
C13	0.000	0.853	0.000
C14	-1.350	0.138	0.000
H15	-3.242	0.782	0.000
O16	-2.345	1.206	0.000
H17	2.118	0.575	0.000
C18	1.231	-0.076	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		4.3439	3.7849	1.7794	3.7931	1.7789	2.5535	3.7680	4.0716	2.9725	3.4928	1.0972	2.7693	3.4126	5.1035	4.4657	2.5147	2.1876
H2	4.3439		1.7794	3.7849	1.7789	3.7931	3.7680	2.5535	2.9725	4.0716	1.0972	3.4928	2.7693	3.4126	5.1035	4.4657	2.5147	2.1876
H3	3.7849	1.7794		2.5689	1.7731	3.1274	3.8714	3.2322	2.2712	3.1204	1.0970	2.7760	2.8720	2.8694	4.6297	4.2246	3.0705	2.1870
H4	1.7794	3.7849	2.5689		3.1274	1.7731	3.2322	3.8714	3.1204	2.2712	2.7760	1.0970	2.8720	2.8694	4.6297	4.2246	3.0705	2.1870
H5	3.7931	1.7789	1.7731	3.1274		2.5836	4.3305	3.7666	3.8320	4.3920	1.0971	2.7827	3.5060	4.1551	6.0789	5.4834	2.4642	2.1815
H6	1.7789	3.7931	3.1274	1.7731	2.5836		3.7666	4.3305	4.3920	3.8320	2.7827	1.0971	3.5060	4.1551	6.0789	5.4834	2.4642	2.1815
H7	2.5535	3.7680	3.8714	3.2322	4.3305	3.7666		1.7674	3.0528	2.4838	3.5025	2.7917	1.0979	2.1306	3.4612	2.5478	2.4540	2.1750
H8	3.7680	2.5535	3.2322	3.8714	3.7666	4.3305	1.7674		2.4838	3.0528	2.7917	3.5025	1.0979	2.1306	3.4612	2.5478	2.4540	2.1750
H9	4.0716	2.9725	2.2712	3.1204	3.8320	4.3920	3.0528	2.4838		1.7823	2.7958	3.5112	2.1679	1.1010	2.3864	2.1291	3.8219	2.8469
H10	2.9725	4.0716	3.1204	2.2712	4.3920	3.8320	2.4838	3.0528	1.7823		3.5112	2.7958	2.1679	1.1010	2.3864	2.1291	3.8219	2.8469
C11	3.4928	1.0972	1.0970	2.7760	1.0971	2.7827	3.5025	2.7917	2.7958	3.5112		2.5313	2.5577	3.1289	5.0196	4.4175	2.1482	1.5411
C12	1.0972	3.4928	2.7760	1.0970	2.7827	1.0971	2.7917	3.5025	3.5112	2.7958	2.5313		2.5577	3.1289	5.0196	4.4175	2.1482	1.5411
C13	2.7693	2.7693	2.8720	2.8720	3.5060	3.5060	1.0979	1.0979	2.1679	2.1679	2.5577	2.5577		1.5275	3.2424	2.3714	2.1367	1.5427
C14	3.4126	3.4126	2.8694	2.8694	4.1551	4.1551	2.1306	2.1306	1.1010	1.1010	3.1289	3.1289	1.5275		1.9982	1.4593	3.4959	2.5904
H15	5.1035	5.1035	4.6297	4.6297	6.0789	6.0789	3.4612	3.4612	2.3864	2.3864	5.0196	5.0196	3.2424	1.9982		0.9918	5.3641	4.5548
O16	4.4657	4.4657	4.2246	4.2246	5.4834	5.4834	2.5478	2.5478	2.1291	2.1291	4.4175	4.4175	2.3714	1.4593	0.9918		4.5078	3.7993
H17	2.5147	2.5147	3.0705	3.0705	2.4642	2.4642	2.4540	2.4540	3.8219	3.8219	2.1482	2.1482	2.1367	3.4959	5.3641	4.5078		1.1003
C18	2.1876	2.1876	2.1870	2.1870	2.1815	2.1815	2.1750	2.1750	2.8469	2.8469	1.5411	1.5411	1.5427	2.5904	4.5548	3.7993	1.1003

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	108.381	H1	C12	H6	108.327
H1	C12	C18	110.907	H2	C11	H3	108.381
H2	C11	H5	108.327	H2	C11	C18	110.907
H3	C11	H5	107.823	H3	C11	C18	110.870
H4	C12	H6	107.823	H4	C12	C18	110.870
H5	C11	C18	110.429	H6	C12	C18	110.429
H7	C13	H8	107.205	H7	C13	C14	107.361
H7	C13	C18	109.764	H8	C13	C14	107.361
H8	C13	C18	109.764	H9	C14	H10	108.079
H9	C14	C13	110.073	H9	C14	O16	111.760
H10	C14	C13	110.073	H10	C14	O16	111.760
C11	C18	C12	110.423	C11	C18	C13	112.067
C11	C18	H17	107.667	C12	C18	C13	112.067
C12	C18	H17	107.667	C13	C14	O16	105.087
C13	C18	H17	106.682	C14	C13	C18	115.070
C14	O16	H15	107.688

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	H	0.208
2	H	0.208
3	H	0.202
4	H	0.202
5	H	0.208
6	H	0.208
7	H	0.223
8	H	0.223
9	H	0.191
10	H	0.191
11	C	-0.592
12	C	-0.592
13	C	-0.402
14	C	-0.182
15	H	0.345
16	O	-0.565
17	H	0.222
18	C	-0.297

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

	x	y	z	Total
	-0.315	-1.595	0.000	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.438	3.552	0.000
y	3.552	-42.859	0.000
z	0.000	0.000	-39.725

Traceless
	x	y	z
x	6.854	3.552	0.000
y	3.552	-5.777	0.000
z	0.000	0.000	-1.077

Polar
3z²-r²	-2.154
x²-y²	8.421
xy	3.552
xz	0.000
yz	0.000

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>	223.056
(<r²>)^1/2	14.935

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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