CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-272.133059
Energy at 298.15K	-272.146544
HF Energy	-271.237901
Nuclear repulsion energy	259.181178

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3658	18.25
2	A	3191	3033	19.58
3	A	3169	3012	29.49
4	A	3159	3002	56.04
5	A	3158	3001	25.84
6	A	3134	2978	21.64
7	A	3126	2971	1.15
8	A	3080	2927	42.62
9	A	3079	2926	30.65
10	A	3073	2920	7.00
11	A	3071	2919	21.55
12	A	3007	2858	46.40
13	A	1556	1479	9.10
14	A	1548	1471	8.76
15	A	1539	1463	8.50
16	A	1536	1460	8.67
17	A	1520	1444	5.60
18	A	1509	1434	0.51
19	A	1469	1396	6.83
20	A	1446	1374	4.41
21	A	1441	1369	9.57
22	A	1427	1356	15.93
23	A	1391	1322	0.91
24	A	1361	1294	13.00
25	A	1330	1264	0.51
26	A	1309	1244	7.48
27	A	1283	1220	27.17
28	A	1198	1138	25.34
29	A	1177	1119	2.66
30	A	1126	1070	10.21
31	A	1099	1044	25.37
32	A	1064	1011	3.59
33	A	1048	996	0.83
34	A	999	950	47.88
35	A	960	912	9.57
36	A	880	836	4.31
37	A	794	755	2.12
38	A	781	742	0.25
39	A	508	483	3.42
40	A	480	456	9.02
41	A	406	386	5.38
42	A	332	315	53.25
43	A	300	286	41.90
44	A	243	231	44.36
45	A	224	213	5.63
46	A	189	180	0.17
47	A	107	102	1.34
48	A	97	93	0.80

Unscaled Zero Point Vibrational Energy (zpe) 36887.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35054.3 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 MP2/6-311G*

A	B	C
0.25009	0.06365	0.05531

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.017	0.223
C2	-1.271	-0.688	-0.244
C3	1.255	-0.731	-0.198
C4	-2.546	-0.004	0.245
C5	2.540	-0.016	0.217
O6	-0.047	1.325	-0.336
H7	-0.027	0.078	1.325
H8	-1.239	-1.728	0.103
H9	-1.254	-0.710	-1.340
H10	1.230	-0.846	-1.288
H11	1.231	-1.736	0.239
H12	-3.435	-0.528	-0.116
H13	-2.586	0.012	1.338
H14	-2.584	1.026	-0.112
H15	3.421	-0.602	-0.053
H16	2.632	0.953	-0.280
H17	2.568	0.148	1.300
H18	0.604	1.867	0.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5197	1.5271	2.5374	2.5484	1.4229	1.1042	2.1380	2.1262	2.1357	2.1472	3.4860	2.8083	2.7867	3.4960	2.8464	2.7956	1.9521
C2	1.5197		2.5266	1.5268	3.8972	2.3580	2.1442	1.0960	1.0963	2.7151	2.7554	2.1733	2.1726	2.1636	4.6971	4.2346	4.2215	3.1899
C3	1.5271	2.5266		3.8945	1.5283	2.4374	2.1487	2.7020	2.7559	1.0958	1.0967	4.6945	4.2025	4.2228	2.1754	2.1773	2.1776	2.6966
C4	2.5374	1.5268	3.8945		5.0855	2.8887	2.7423	2.1678	2.1627	4.1610	4.1551	1.0934	1.0944	1.0907	6.0042	5.2916	5.2236	3.6659
C5	2.5484	3.8972	1.5283	5.0855		2.9659	2.7967	4.1496	4.1590	2.1612	2.1618	6.0057	5.2466	5.2392	1.0926	1.0933	1.0950	2.7025
O6	1.4229	2.3580	2.4374	2.8887	2.9659		2.0769	3.3061	2.5703	2.6933	3.3670	3.8678	3.3122	2.5643	3.9781	2.7056	3.3014	0.9595
H7	1.1042	2.1442	2.1487	2.7423	2.7967	2.0769		2.4947	3.0378	3.0432	2.4602	3.7496	2.5601	3.0831	3.7747	3.2267	2.5957	2.2505
H8	2.1380	1.0960	2.7020	2.1678	4.1496	3.3061	2.4947		1.7652	2.9675	2.4735	2.5117	2.5229	3.0724	4.7965	4.7240	4.4092	4.0396
H9	2.1262	1.0963	2.7559	2.1627	4.1590	2.5703	3.0378	1.7652		2.4881	3.1176	2.5076	3.0766	2.5086	4.8502	4.3577	4.7232	3.4941
H10	2.1357	2.7151	1.0958	4.1610	2.1612	2.6933	3.0432	2.9675	2.4881		1.7675	4.8204	4.7109	4.4090	2.5272	2.4938	3.0781	3.1180
H11	2.1472	2.7554	1.0967	4.1551	2.1618	3.3670	2.4602	2.4735	3.1176	1.7675		4.8326	4.3395	4.7235	2.4838	3.0768	2.5423	3.6598
H12	3.4860	2.1733	4.6945	1.0934	6.0057	3.8678	3.7496	2.5117	2.5076	4.8204	4.8326		1.7680	1.7722	6.8568	6.2474	6.2044	4.7016
H13	2.8083	2.1726	4.2025	1.0944	5.2466	3.3122	2.5601	2.5229	3.0766	4.7109	4.3395	1.7680		1.7696	6.1964	5.5436	5.1557	3.8879
H14	2.7867	2.1636	4.2228	1.0907	5.2392	2.5643	3.0831	3.0724	2.5086	4.4090	4.7235	1.7722	1.7696		6.2227	5.2196	5.4138	3.3051
H15	3.4960	4.6971	2.1754	6.0042	1.0926	3.9781	3.7747	4.7965	4.8502	2.5272	2.4838	6.8568	6.1964	6.2227		1.7589	1.7662	3.7500
H16	2.8464	4.2346	2.1773	5.2916	1.0933	2.7056	3.2267	4.7240	4.3577	2.4938	3.0768	6.2474	5.5436	5.2196	1.7589		1.7745	2.2592
H17	2.7956	4.2215	2.1776	5.2236	1.0950	3.3014	2.5957	4.4092	4.7232	3.0781	2.5423	6.2044	5.1557	5.4138	1.7662	1.7745		2.8667
H18	1.9521	3.1899	2.6966	3.6659	2.7025	0.9595	2.2505	4.0396	3.4941	3.1180	3.6598	4.7016	3.8879	3.3051	3.7500	2.2592	2.8667

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.794	C1	C2	H8	108.563
C1	C2	H9	107.633	C1	C3	C5	113.035
C1	C3	H10	107.893	C1	C3	H11	108.729
C1	O6	H18	108.480	C2	C1	C3	112.045
C2	C1	O6	106.472	C2	C1	H7	108.571
C2	C4	H12	111.002	C2	C4	H13	110.886
C2	C4	H14	110.392	C3	C1	O6	111.383
C3	C1	H7	108.422	C3	C5	H15	111.108
C3	C5	H16	111.217	C3	C5	H17	111.143
C4	C2	H8	110.406	C4	C2	H9	109.993
C5	C3	H10	109.791	C5	C3	H11	109.784
O6	C1	H7	109.901	H8	C2	H9	107.260
H10	C3	H11	107.437	H12	C4	H13	107.827
H12	C4	H14	108.466	H13	C4	H14	108.163
H15	C5	H16	107.151	H15	C5	H17	107.684
H16	C5	H17	108.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: MP2/6-311G*

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 (3-Pentanol)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)