CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-272.121323
Energy at 298.15K	-272.134828
HF Energy	-271.206289
Nuclear repulsion energy	254.154201

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3653	18.83
2	A	3190	3038	19.72
3	A	3178	3027	28.68
4	A	3175	3024	41.40
5	A	3166	3016	27.03
6	A	3141	2992	33.85
7	A	3121	2973	0.16
8	A	3078	2932	22.91
9	A	3077	2931	56.00
10	A	3074	2928	14.61
11	A	3071	2925	1.21
12	A	3011	2868	55.73
13	A	1506	1435	5.02
14	A	1499	1428	2.13
15	A	1497	1426	4.96
16	A	1493	1422	7.28
17	A	1490	1419	1.05
18	A	1477	1407	0.30
19	A	1440	1371	18.95
20	A	1413	1346	19.06
21	A	1412	1345	6.72
22	A	1389	1323	3.59
23	A	1377	1312	2.61
24	A	1326	1263	0.62
25	A	1309	1247	28.62
26	A	1286	1225	1.99
27	A	1250	1190	11.10
28	A	1193	1136	13.48
29	A	1161	1106	20.84
30	A	1126	1072	11.52
31	A	1112	1059	41.87
32	A	1074	1023	5.81
33	A	1011	963	4.29
34	A	976	930	4.86
35	A	929	885	16.40
36	A	879	837	0.27
37	A	851	811	0.18
38	A	754	718	2.22
39	A	493	470	8.18
40	A	449	428	1.03
41	A	416	396	9.77
42	A	323	307	1.87
43	A	313	298	104.62
44	A	275	262	0.22
45	A	256	244	0.62
46	A	183	175	1.53
47	A	112	106	0.01
48	A	78	74	0.53

Unscaled Zero Point Vibrational Energy (zpe) 36620.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34881.1 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/cc-pVDZ

A	B	C
0.23213	0.05778	0.04972

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	1.292	0.204
H2	-0.852	2.101	-0.135
H3	-2.539	1.535	-0.144
H4	-1.528	1.273	1.308
O5	-1.981	-1.094	0.089
H6	-2.861	-0.826	-0.211
C7	-1.081	-0.069	-0.333
H8	-1.047	-0.022	-1.444
C9	0.295	-0.499	0.168
H10	0.260	-0.547	1.274
C11	2.811	-0.159	0.136
H12	3.635	0.497	-0.189
H13	2.870	-0.260	1.233
H14	2.979	-1.158	-0.302
C15	1.448	0.398	-0.285
H16	1.418	0.506	-1.386
H17	1.326	1.413	0.132
H18	0.467	-1.532	-0.186

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1022	1.1047	1.1033	2.4330	2.5407	1.5272	2.1600	2.5495	2.7732	4.5675	5.2303	4.7682	5.1471	3.1379	3.4313	2.8491	3.4743
H2	1.1022		1.7792	1.7954	3.3961	3.5502	2.1907	2.5016	2.8583	3.1992	4.3131	4.7660	4.6158	5.0329	2.8666	3.0436	2.3002	3.8654
H3	1.1047	1.7792		1.7881	2.6977	2.3832	2.1758	2.5177	3.5023	3.7654	5.6189	6.2611	5.8635	6.1422	4.1489	4.2730	3.8771	4.2944
H4	1.1033	1.7954	1.7881		2.7004	2.9130	2.1661	3.0787	2.7857	2.5515	4.7172	5.4316	4.6586	5.3677	3.4875	4.0648	3.0901	3.7520
O5	2.4330	3.3961	2.6977	2.7004		0.9675	1.4285	2.0911	2.3536	2.5930	4.8828	5.8441	5.0538	4.9759	3.7587	4.0362	4.1508	2.5019
H6	2.5407	3.5502	2.3832	2.9130	0.9675		1.9380	2.3354	3.1948	3.4669	5.7213	6.6293	5.9372	5.8498	4.4800	4.6324	4.7604	3.4016
C7	1.5272	2.1907	2.1758	2.1661	1.4285	1.9380		1.1122	1.5262	2.1468	3.9211	4.7521	4.2546	4.2036	2.5723	2.7716	2.8649	2.1348
H8	2.1600	2.5016	2.5177	3.0787	2.0911	2.3354	1.1122		2.1517	3.0612	4.1716	4.8755	4.7510	4.3369	2.7835	2.5216	3.1904	2.4810
C9	2.5495	2.8583	3.5023	2.7857	2.3536	3.1948	1.5262	2.1517		1.1067	2.5395	3.5044	2.7972	2.8037	1.5304	2.1657	2.1736	1.1054
H10	2.7732	3.1992	3.7654	2.5515	2.5930	3.4669	2.1468	3.0612	1.1067		2.8204	3.8243	2.6266	3.2014	2.1764	3.0865	2.5070	1.7731
C11	4.5675	4.3131	5.6189	4.7172	4.8828	5.7213	3.9211	4.1716	2.5395	2.8204		1.1025	1.1036	1.1034	1.5310	2.1681	2.1628	2.7358
H12	5.2303	4.7660	6.2611	5.4316	5.8441	6.6293	4.7521	4.8755	3.5044	3.8243	1.1025		1.7837	1.7842	2.1912	2.5201	2.5049	3.7627
H13	4.7682	4.6158	5.8635	4.6586	5.0538	5.9372	4.2546	4.7510	2.7972	2.6266	1.1036	1.7837		1.7813	2.1818	3.0917	2.5292	3.0675
H14	5.1471	5.0329	6.1422	5.3677	4.9759	5.8498	4.2036	4.3369	2.8037	3.2014	1.1034	1.7842	1.7813		2.1826	2.5268	3.0876	2.5426
C15	3.1379	2.8666	4.1489	3.4875	3.7587	4.4800	2.5723	2.7835	1.5304	2.1764	1.5310	2.1912	2.1818	2.1826		1.1068	1.1049	2.1674
H16	3.4313	3.0436	4.2730	4.0648	4.0362	4.6324	2.7716	2.5216	2.1657	3.0865	2.1681	2.5201	3.0917	2.5268	1.1068		1.7714	2.5493
H17	2.8491	2.3002	3.8771	3.0901	4.1508	4.7604	2.8649	3.1904	2.1736	2.5070	2.1628	2.5049	2.5292	3.0876	1.1049	1.7714		3.0848
H18	3.4743	3.8654	4.2944	3.7520	2.5019	3.4016	2.1348	2.4810	1.1054	1.7731	2.7358	3.7627	3.0675	2.5426	2.1674	2.5493	3.0848

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.756	C1	C7	H8	108.822
C1	C7	C9	113.226	H2	C1	H3	107.458
H2	C1	H4	108.985	H2	C1	C7	111.835
H3	C1	H4	108.155	H3	C1	C7	110.492
H4	C1	C7	109.813	O5	C7	H8	110.158
O5	C7	C9	105.557	H6	O5	C7	106.371
C7	C9	H10	108.189	C7	C9	C15	114.614
C7	C9	H18	107.354	H8	C7	C9	108.254
C9	C15	C11	112.099	C9	C15	H16	109.361
C9	C15	H17	110.088	H10	C9	C15	110.201
H10	C9	H18	106.557	C11	C15	H16	109.503
C11	C15	H17	109.198	H12	C11	H13	107.904
H12	C11	H14	107.962	H12	C11	C15	111.580
H13	C11	H14	107.631	H13	C11	C15	110.766
H14	C11	C15	110.843	C15	C9	H18	109.584
H16	C15	H17	106.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: MP2/cc-pVDZ

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 (2-Pentanol)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)