CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.876787
Energy at 298.15K	-272.890100
Nuclear repulsion energy	244.267985

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3630	14.34
2	A'	3129	2994	38.87
3	A'	3055	2922	55.63
4	A'	3050	2918	33.26
5	A'	3040	2909	24.52
6	A'	3024	2893	17.01
7	A'	2979	2850	58.13
8	A'	1554	1487	3.63
9	A'	1536	1469	5.85
10	A'	1526	1460	0.61
11	A'	1515	1450	0.73
12	A'	1512	1447	0.14
13	A'	1479	1415	8.71
14	A'	1434	1372	2.90
15	A'	1423	1361	0.38
16	A'	1371	1312	12.24
17	A'	1308	1251	30.90
18	A'	1248	1194	28.09
19	A'	1140	1090	6.03
20	A'	1097	1049	83.41
21	A'	1089	1042	0.39
22	A'	1056	1011	0.78
23	A'	1017	973	16.32
24	A'	911	872	3.88
25	A'	495	474	12.28
26	A'	363	348	0.06
27	A'	313	300	4.59
28	A'	134	128	1.53
29	A"	3124	2988	66.77
30	A"	3104	2970	58.49
31	A"	3080	2947	11.65
32	A"	3055	2922	3.35
33	A"	3008	2877	62.89
34	A"	1525	1459	7.36
35	A"	1347	1288	0.68
36	A"	1334	1276	1.04
37	A"	1311	1254	0.06
38	A"	1248	1194	0.48
39	A"	1200	1148	1.16
40	A"	998	955	1.42
41	A"	868	831	0.00
42	A"	779	746	0.40
43	A"	741	709	4.07
44	A"	289	276	127.05
45	A"	249	238	0.64
46	A"	152	145	1.70
47	A"	100	95	4.15
48	A"	76	73	1.26

Unscaled Zero Point Vibrational Energy (zpe) 36588.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35004.6 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*

A	B	C
0.52778	0.03803	0.03668

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.302	-2.801	0.000
H2	2.197	-3.168	0.000
C3	1.413	-1.388	0.000
H4	1.964	-1.030	0.888
H5	1.964	-1.030	-0.888
C6	0.011	-0.803	0.000
H7	-0.523	-1.185	-0.880
H8	-0.523	-1.185	0.880
C9	0.000	0.725	0.000
H10	0.548	1.098	0.879
H11	0.548	1.098	-0.879
C12	-1.410	1.318	0.000
H13	-1.958	0.947	0.878
H14	-1.958	0.947	-0.878
C15	-1.418	2.845	0.000
H16	-0.907	3.245	0.885
H17	-0.907	3.245	-0.885
H18	-2.440	3.241	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9668	1.4177	2.0881	2.0881	2.3791	2.5918	2.5918	3.7591	4.0672	4.0672	4.9321	5.0447	5.0447	6.2676	6.4972	6.4972	7.1073
H2	0.9668		1.9454	2.3264	2.3264	3.2205	3.4791	3.4791	4.4703	4.6572	4.6572	5.7564	5.9133	5.9133	7.0164	7.1790	7.1790	7.9107
C3	1.4177	1.9454		1.1039	1.1039	1.5190	2.1365	2.1365	2.5418	2.7745	2.7745	3.9104	4.1933	4.1933	5.0925	5.2557	5.2557	6.0226
H4	2.0881	2.3264	1.1039		1.7751	2.1569	3.0549	2.4918	2.7795	2.5561	3.1070	4.2053	4.3917	4.7332	5.2197	5.1493	5.4457	6.1989
H5	2.0881	2.3264	1.1039	1.7751		2.1569	2.4918	3.0549	2.7795	3.1070	2.5561	4.2053	4.7332	4.3917	5.2197	5.4457	5.1493	6.1989
C6	2.3791	3.2205	1.5190	2.1569	2.1569		1.0982	1.0982	1.5282	2.1617	2.1617	2.5532	2.7766	2.7766	3.9182	4.2436	4.2436	4.7289
H7	2.5918	3.4791	2.1365	3.0549	2.4918	1.0982		1.7597	2.1676	3.0745	2.5219	2.7981	3.1137	2.5702	4.2216	4.7839	4.4466	4.9033
H8	2.5918	3.4791	2.1365	2.4918	3.0549	1.0982	1.7597		2.1676	2.5219	3.0745	2.7981	2.5702	3.1137	4.2216	4.4466	4.7839	4.9033
C9	3.7591	4.4703	2.5418	2.7795	2.7795	1.5282	2.1676	2.1676		1.1005	1.1005	1.5295	2.1568	2.1568	2.5508	2.8200	2.8200	3.5049
H10	4.0672	4.6572	2.7745	2.5561	3.1070	2.1617	3.0745	2.5219	1.1005		1.7575	2.1570	2.5098	3.0633	2.7733	2.5932	3.1359	3.7807
H11	4.0672	4.6572	2.7745	3.1070	2.5561	2.1617	2.5219	3.0745	1.1005	1.7575		2.1570	3.0633	2.5098	2.7733	3.1359	2.5932	3.7807
C12	4.9321	5.7564	3.9104	4.2053	4.2053	2.5532	2.7981	2.7981	1.5295	2.1570	2.1570		1.0991	1.0991	1.5269	2.1784	2.1784	2.1813
H13	5.0447	5.9133	4.1933	4.3917	4.7332	2.7766	3.1137	2.5702	2.1568	2.5098	3.0633	1.0991		1.7554	2.1594	2.5261	3.0800	2.5028
H14	5.0447	5.9133	4.1933	4.7332	4.3917	2.7766	2.5702	3.1137	2.1568	3.0633	2.5098	1.0991	1.7554		2.1594	3.0800	2.5261	2.5028
C15	6.2676	7.0164	5.0925	5.2197	5.2197	3.9182	4.2216	4.2216	2.5508	2.7733	2.7733	1.5269	2.1594	2.1594		1.0970	1.0970	1.0959
H16	6.4972	7.1790	5.2557	5.1493	5.4457	4.2436	4.7839	4.4466	2.8200	2.5932	3.1359	2.1784	2.5261	3.0800	1.0970		1.7691	1.7702
H17	6.4972	7.1790	5.2557	5.4457	5.1493	4.2436	4.4466	4.7839	2.8200	3.1359	2.5932	2.1784	3.0800	2.5261	1.0970	1.7691		1.7702
H18	7.1073	7.9107	6.0226	6.1989	6.1989	4.7289	4.9033	4.9033	3.5049	3.7807	3.7807	2.1813	2.5028	2.5028	1.0959	1.7702	1.7702

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	111.199	O1	C3	H5	111.199
O1	C3	C6	108.163	H2	O1	C3	107.838
C3	C6	H7	108.362	C3	C6	H8	108.362
C3	C6	C9	113.051	H4	C3	H5	107.032
H4	C3	C6	109.619	H5	C3	C6	109.619
C6	C9	H10	109.570	C6	C9	H11	109.570
C6	C9	C12	113.235	H7	C6	H8	106.490
H7	C6	C9	110.169	H8	C6	C9	110.169
C9	C12	H13	109.174	C9	C12	H14	109.174
C9	C12	C15	113.140	H10	C9	H11	105.980
H10	C9	C12	109.113	H11	C9	C12	109.113
C12	C15	H16	111.187	C12	C15	H17	111.187
C12	C15	H18	111.486	H13	C12	H14	105.987
H13	C12	C15	109.557	H14	C12	C15	109.557
H16	C15	H17	107.479	H16	C15	H18	107.654
H17	C15	H18	107.654

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	O	-0.630	-0.640
2	H	0.403	0.407
3	C	-0.072	0.214
4	H	0.137	-0.012
5	H	0.137	-0.012
6	C	-0.318	0.004
7	H	0.171	0.039
8	H	0.171	0.039
9	C	-0.310	-0.206
10	H	0.154	0.052
11	H	0.154	0.052
12	C	-0.303	0.205
13	H	0.159	-0.026
14	H	0.159	-0.026
15	C	-0.509	-0.307
16	H	0.164	0.073
17	H	0.164	0.073
18	H	0.167	0.072

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

	x	y	z	Total
	1.291	0.719	0.000	1.478
CHELPG
AIM
ESP	1.296	0.740	0.000	1.493

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.101	-4.087	0.000
y	-4.087	-42.408	0.000
z	0.000	0.000	-39.154

Traceless
	x	y	z
x	6.680	-4.087	0.000
y	-4.087	-5.780	0.000
z	0.000	0.000	-0.900

Polar
3z²-r²	-1.799
x²-y²	8.307
xy	-4.087
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>	301.430
(<r²>)^1/2	17.362

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: B3PW91/6-31G*

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-Pentanol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)