CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-271.915183
Energy at 298.15K	-271.928862
Nuclear repulsion energy	259.752099

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3974	3671	29.55
2	A	3273	3023	24.30
3	A	3248	3000	34.23
4	A	3239	2992	83.97
5	A	3237	2990	20.99
6	A	3214	2969	22.42
7	A	3205	2960	1.69
8	A	3172	2930	25.17
9	A	3169	2927	42.87
10	A	3163	2922	16.75
11	A	3162	2920	17.98
12	A	3103	2866	44.44
13	A	1615	1491	6.50
14	A	1610	1487	6.40
15	A	1602	1479	6.37
16	A	1598	1476	5.11
17	A	1588	1467	1.63
18	A	1579	1459	0.31
19	A	1545	1427	6.39
20	A	1521	1405	1.52
21	A	1511	1396	5.65
22	A	1500	1386	14.00
23	A	1465	1353	0.05
24	A	1414	1306	20.28
25	A	1396	1289	2.49
26	A	1364	1260	6.61
27	A	1336	1234	39.87
28	A	1257	1161	27.91
29	A	1231	1137	4.74
30	A	1165	1076	10.84
31	A	1139	1052	30.94
32	A	1109	1024	3.73
33	A	1088	1005	0.42
34	A	1048	968	40.18
35	A	990	915	7.87
36	A	915	845	4.48
37	A	829	765	1.50
38	A	817	754	0.17
39	A	525	485	3.42
40	A	502	464	10.43
41	A	420	388	4.31
42	A	334	308	36.43
43	A	313	289	64.00
44	A	253	234	36.45
45	A	231	213	5.94
46	A	198	183	0.53
47	A	116	107	1.53
48	A	102	94	0.08

Unscaled Zero Point Vibrational Energy (zpe) 38189.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35275.4 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 CID/6-31G*

A	B	C
0.25104	0.06369	0.05540

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.022	0.218
C2	-1.272	-0.682	-0.245
C3	1.253	-0.719	-0.208
C4	-2.546	-0.013	0.250
C5	2.540	-0.029	0.226
O6	-0.046	1.329	-0.334
H7	-0.025	0.089	1.312
H8	-1.236	-1.718	0.094
H9	-1.263	-0.703	-1.336
H10	1.239	-0.823	-1.293
H11	1.221	-1.726	0.210
H12	-3.428	-0.544	-0.106
H13	-2.583	-0.001	1.339
H14	-2.600	1.013	-0.100
H15	3.412	-0.621	-0.044
H16	2.650	0.942	-0.253
H17	2.565	0.119	1.306
H18	0.615	1.868	0.101

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5181	1.5235	2.5384	2.5490	1.4194	1.0967	2.1326	2.1240	2.1332	2.1372	3.4808	2.8084	2.7932	3.4899	2.8519	2.7958	1.9525
C2	1.5181		2.5252	1.5222	3.8959	2.3562	2.1383	1.0907	1.0905	2.7240	2.7410	2.1649	2.1663	2.1585	4.6881	4.2440	4.2151	3.1909
C3	1.5235	2.5252		3.8914	1.5236	2.4290	2.1440	2.6987	2.7569	1.0903	1.0909	4.6851	4.1980	4.2262	2.1672	2.1706	2.1715	2.6831
C4	2.5384	1.5222	3.8914		5.0866	2.8968	2.7376	2.1558	2.1537	4.1670	4.1390	1.0885	1.0898	1.0859	5.9963	5.3069	5.2210	3.6818
C5	2.5490	3.8959	1.5236	5.0866		2.9748	2.7882	4.1386	4.1660	2.1521	2.1495	5.9991	5.2427	5.2551	1.0879	1.0886	1.0904	2.7061
O6	1.4194	2.3562	2.4290	2.8968	2.9748		2.0612	3.2986	2.5716	2.6835	3.3524	3.8720	3.3170	2.5838	3.9808	2.7249	3.3130	0.9581
H7	1.0967	2.1383	2.1440	2.7376	2.7882	2.0612		2.4927	3.0280	3.0357	2.4622	3.7398	2.5595	3.0789	3.7626	3.2146	2.5904	2.2456
H8	2.1326	1.0907	2.6987	2.1558	4.1386	3.2986	2.4927		1.7528	2.9748	2.4599	2.4942	2.5123	3.0590	4.7774	4.7214	4.3919	4.0356
H9	2.1240	1.0905	2.7569	2.1537	4.1660	2.5716	3.0280	1.7528		2.5047	3.0992	2.4951	3.0643	2.5026	4.8502	4.3799	4.7229	3.4935
H10	2.1332	2.7240	1.0903	4.1670	2.1521	2.6835	3.0357	2.9748	2.5047		1.7541	4.8233	4.7127	4.4196	2.5143	2.4869	3.0661	3.0945
H11	2.1372	2.7410	1.0909	4.1390	2.1495	3.3524	2.4622	2.4599	3.0992	1.7541		4.8072	4.3270	4.7123	2.4668	3.0618	2.5319	3.6472
H12	3.4808	2.1649	4.6851	1.0885	5.9991	3.8720	3.7398	2.4942	2.4951	4.8233	4.8072		1.7592	1.7636	6.8402	6.2580	6.1922	4.7121
H13	2.8084	2.1663	4.1980	1.0898	5.2427	3.3170	2.5595	2.5123	3.0643	4.7127	4.3270	1.7592		1.7609	6.1835	5.5502	5.1494	3.9055
H14	2.7932	2.1585	4.2262	1.0859	5.2551	2.5838	3.0789	3.0590	2.5026	4.4196	4.7123	1.7636	1.7609		6.2305	5.2525	5.4275	3.3329
H15	3.4899	4.6881	2.1672	5.9963	1.0879	3.9808	3.7626	4.7774	4.8502	2.5143	2.4668	6.8402	6.1835	6.2305		1.7514	1.7574	3.7473
H16	2.8519	4.2440	2.1706	5.3069	1.0886	2.7249	3.2146	4.7214	4.3799	2.4869	3.0618	6.2580	5.5502	5.2525	1.7514		1.7658	2.2638
H17	2.7958	4.2151	2.1715	5.2210	1.0904	3.3130	2.5904	4.3919	4.7229	3.0661	2.5319	6.1922	5.1494	5.4275	1.7574	1.7658		2.8839
H18	1.9525	3.1909	2.6831	3.6818	2.7061	0.9581	2.2456	4.0356	3.4935	3.0945	3.6472	4.7121	3.9055	3.3329	3.7473	2.2638	2.8839

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	113.215	C1	C2	H8	108.549
C1	C2	H9	107.893	C1	C3	C5	113.554
C1	C3	H10	108.261	C1	C3	H11	108.534
C1	O6	H18	108.864	C2	C1	C3	112.240
C2	C1	O6	106.611	C2	C1	H7	108.648
C2	C4	H12	110.951	C2	C4	H13	110.982
C2	C4	H14	110.598	C3	C1	O6	111.201
C3	C1	H7	108.732	C3	C5	H15	111.074
C3	C5	H16	111.307	C3	C5	H17	111.269
C4	C2	H8	110.087	C4	C2	H9	109.933
C5	C3	H10	109.728	C5	C3	H11	109.487
O6	C1	H7	109.341	H8	C2	H9	106.947
H10	C3	H11	107.066	H12	C4	H13	107.728
H12	C4	H14	108.399	H13	C4	H14	108.068
H15	C5	H16	107.166	H15	C5	H17	107.571
H16	C5	H17	108.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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 (3-Pentanol)

using model chemistry: CID/6-31G*

States and conformations

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