CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.236696
Energy at 298.15K	-272.250104
HF Energy	-271.233901
Nuclear repulsion energy	244.923678

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3651	17.35
2	A'	3165	2998	33.70
3	A'	3088	2925	44.30
4	A'	3076	2913	45.10
5	A'	3075	2912	11.11
6	A'	3057	2895	19.03
7	A'	3030	2869	50.32
8	A'	1569	1486	3.07
9	A'	1549	1467	10.88
10	A'	1538	1457	0.95
11	A'	1528	1448	1.12
12	A'	1526	1446	0.01
13	A'	1499	1420	4.32
14	A'	1449	1372	6.39
15	A'	1432	1356	0.17
16	A'	1379	1306	10.20
17	A'	1314	1245	46.71
18	A'	1259	1193	19.44
19	A'	1150	1089	3.45
20	A'	1110	1052	2.66
21	A'	1108	1049	74.78
22	A'	1075	1018	6.28
23	A'	1037	983	13.10
24	A'	925	876	4.29
25	A'	507	480	13.54
26	A'	372	353	0.11
27	A'	322	305	5.53
28	A'	137	130	1.86
29	A"	3163	2996	59.42
30	A"	3148	2982	48.39
31	A"	3125	2960	10.61
32	A"	3100	2936	4.20
33	A"	3074	2911	46.89
34	A"	1541	1460	10.11
35	A"	1368	1295	0.93
36	A"	1353	1282	0.69
37	A"	1332	1262	0.00
38	A"	1265	1198	0.37
39	A"	1216	1152	1.51
40	A"	1010	957	1.46
41	A"	882	835	0.06
42	A"	786	745	0.43
43	A"	737	698	3.70
44	A"	276	261	138.79
45	A"	252	239	1.86
46	A"	156	147	2.95
47	A"	98	92	3.75
48	A"	77	73	3.36

Unscaled Zero Point Vibrational Energy (zpe) 37044.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35084.9 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 MP2=FULL/6-311G*

A	B	C
0.52799	0.03830	0.03694

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.299	-2.792	0.000
H2	2.184	-3.164	0.000
C3	1.412	-1.375	0.000
H4	1.956	-1.024	0.889
H5	1.956	-1.024	-0.889
C6	0.011	-0.801	0.000
H7	-0.517	-1.183	-0.880
H8	-0.517	-1.183	0.880
C9	0.000	0.724	0.000
H10	0.543	1.096	0.879
H11	0.543	1.096	-0.879
C12	-1.410	1.310	0.000
H13	-1.951	0.938	0.877
H14	-1.951	0.938	-0.877
C15	-1.414	2.835	0.000
H16	-0.902	3.227	0.883
H17	-0.902	3.227	-0.883
H18	-2.431	3.235	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		0.9600	1.4211	2.0849	2.0849	2.3708	2.5809	2.5809	3.7483	4.0570	4.0570	4.9151	5.0242	5.0242	6.2471	6.4694	6.4694	7.0876
H2	0.9600		1.9478	2.3279	2.3279	3.2095	3.4631	3.4631	4.4591	4.6485	4.6485	5.7378	5.8898	5.8898	6.9952	7.1515	7.1515	7.8891
C3	1.4211	1.9478		1.0995	1.0995	1.5136	2.1288	2.1288	2.5300	2.7630	2.7630	3.8948	4.1749	4.1749	5.0711	5.2265	5.2265	6.0018
H4	2.0849	2.3279	1.0995		1.7772	2.1494	3.0443	2.4779	2.7696	2.5477	3.1007	4.1906	4.3718	4.7150	5.2001	5.1224	5.4201	6.1784
H5	2.0849	2.3279	1.0995	1.7772		2.1494	2.4779	3.0443	2.7696	3.1007	2.5477	4.1906	4.7150	4.3718	5.2001	5.4201	5.1224	6.1784
C6	2.3708	3.2095	1.5136	2.1494	2.1494		1.0951	1.0951	1.5252	2.1570	2.1570	2.5445	2.7650	2.7650	3.9059	4.2239	4.2239	4.7175
H7	2.5809	3.4631	2.1288	3.0443	2.4779	1.0951		1.7600	2.1628	3.0672	2.5130	2.7898	3.1051	2.5600	4.2101	4.7649	4.4267	4.8942
H8	2.5809	3.4631	2.1288	2.4779	3.0443	1.0951	1.7600		2.1628	2.5130	3.0672	2.7898	2.5600	3.1051	4.2101	4.4267	4.7649	4.8942
C9	3.7483	4.4591	2.5300	2.7696	2.7696	1.5252	2.1628	2.1628		1.0976	1.0976	1.5263	2.1499	2.1499	2.5411	2.8033	2.8033	3.4949
H10	4.0570	4.6485	2.7630	2.5477	3.1007	2.1570	3.0672	2.5130	1.0976		1.7573	2.1515	2.4988	3.0541	2.7617	2.5747	3.1197	3.7671
H11	4.0570	4.6485	2.7630	3.1007	2.5477	2.1570	2.5130	3.0672	1.0976	1.7573		2.1515	3.0541	2.4988	2.7617	3.1197	2.5747	3.7671
C12	4.9151	5.7378	3.8948	4.1906	4.1906	2.5445	2.7898	2.7898	1.5263	2.1515	2.1515		1.0960	1.0960	1.5258	2.1713	2.1713	2.1794
H13	5.0242	5.8898	4.1749	4.3718	4.7150	2.7650	3.1051	2.5600	2.1499	2.4988	3.0541	1.0960		1.7547	2.1585	2.5184	3.0726	2.5052
H14	5.0242	5.8898	4.1749	4.7150	4.3718	2.7650	2.5600	3.1051	2.1499	3.0541	2.4988	1.0960	1.7547		2.1585	3.0726	2.5184	2.5052
C15	6.2471	6.9952	5.0711	5.2001	5.2001	3.9059	4.2101	4.2101	2.5411	2.7617	2.7617	1.5258	2.1585	2.1585		1.0934	1.0934	1.0928
H16	6.4694	7.1515	5.2265	5.1224	5.4201	4.2239	4.7649	4.4267	2.8033	2.5747	3.1197	2.1713	2.5184	3.0726	1.0934		1.7660	1.7661
H17	6.4694	7.1515	5.2265	5.4201	5.1224	4.2239	4.4267	4.7649	2.8033	3.1197	2.5747	2.1713	3.0726	2.5184	1.0934	1.7660		1.7661
H18	7.0876	7.8891	6.0018	6.1784	6.1784	4.7175	4.8942	4.8942	3.4949	3.7671	3.7671	2.1794	2.5052	2.5052	1.0928	1.7661	1.7661

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	110.969	O1	C3	H5	110.969
O1	C3	C6	107.732	H2	O1	C3	108.209
C3	C6	H7	108.314	C3	C6	H8	108.314
C3	C6	C9	112.727	H4	C3	H5	107.838
H4	C3	C6	109.665	H5	C3	C6	109.665
C6	C9	H10	109.571	C6	C9	H11	109.571
C6	C9	C12	112.989	H7	C6	H8	106.945
H7	C6	C9	110.174	H8	C6	C9	110.174
C9	C12	H13	109.036	C9	C12	H14	109.036
C9	C12	C15	112.727	H10	C9	H11	106.357
H10	C9	C12	109.067	H11	C9	C12	109.067
C12	C15	H16	110.914	C12	C15	H17	110.914
C12	C15	H18	111.599	H13	C12	H14	106.353
H13	C12	C15	109.742	H14	C12	C15	109.742
H16	C15	H17	107.716	H16	C15	H18	107.766
H17	C15	H18	107.766

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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