CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.758054
Energy at 298.15K	-272.771332
Nuclear repulsion energy	250.301028

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3428	5.86
2	A	3050	3027	37.83
3	A	3035	3012	63.36
4	A	3033	3010	75.39
5	A	3026	3003	35.34
6	A	3009	2986	26.07
7	A	2971	2948	11.49
8	A	2964	2941	44.50
9	A	2961	2938	40.27
10	A	2960	2937	19.08
11	A	2941	2919	21.56
12	A	2890	2868	54.76
13	A	1521	1509	5.43
14	A	1509	1497	4.83
15	A	1507	1496	3.33
16	A	1504	1493	4.57
17	A	1503	1492	2.91
18	A	1493	1482	0.57
19	A	1422	1411	1.81
20	A	1415	1404	4.04
21	A	1393	1382	21.21
22	A	1371	1361	7.44
23	A	1350	1340	5.24
24	A	1316	1306	0.54
25	A	1308	1298	3.36
26	A	1271	1262	4.93
27	A	1232	1222	19.25
28	A	1178	1169	16.82
29	A	1115	1106	11.55
30	A	1078	1070	38.26
31	A	1051	1043	2.45
32	A	1009	1001	1.09
33	A	996	988	2.84
34	A	924	917	5.88
35	A	882	876	0.68
36	A	870	864	51.45
37	A	814	808	4.46
38	A	755	749	3.22
39	A	476	472	8.83
40	A	437	433	0.57
41	A	393	390	10.49
42	A	314	312	10.27
43	A	305	303	128.64
44	A	258	256	0.10
45	A	239	237	0.05
46	A	179	178	2.07
47	A	109	108	0.01
48	A	81	80	0.68

Unscaled Zero Point Vibrational Energy (zpe) 35434.1 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35164.8 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 BLYP/6-31G

A	B	C
0.22456	0.05571	0.04805

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.562	1.314	0.216
H2	-0.888	2.134	-0.083
H3	-2.570	1.561	-0.165
H4	-1.608	1.278	1.317
O5	-2.012	-1.128	0.082
H6	-2.930	-0.883	-0.204
C7	-1.083	-0.044	-0.338
H8	-1.056	0.000	-1.449
C9	0.300	-0.490	0.180
H10	0.277	-0.492	1.287
C11	2.857	-0.152	0.159
H12	3.684	0.477	-0.214
H13	2.911	-0.161	1.263
H14	3.032	-1.185	-0.192
C15	1.484	0.375	-0.327
H16	1.472	0.400	-1.435
H17	1.357	1.422	0.009
H18	0.447	-1.540	-0.135

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1036	1.1055	1.1031	2.4863	2.6210	1.5427	2.1797	2.5929	2.7908	4.6565	5.3296	4.8248	5.2458	3.2331	3.5727	2.9287	3.5074
H2	1.1036		1.7796	1.7922	3.4546	3.6451	2.2020	2.5393	2.8927	3.1823	4.3942	4.8641	4.6375	5.1374	2.9625	3.2250	2.3568	3.9092
H3	1.1055	1.7796		1.7900	2.7573	2.4701	2.1949	2.5249	3.5447	3.7983	5.7005	6.3473	5.9199	6.2392	4.2268	4.3929	3.9337	4.3266
H4	1.1031	1.7922	1.7900		2.7347	2.9549	2.1829	3.0965	2.8391	2.5857	4.8294	5.5665	4.7426	5.4658	3.6162	4.2225	3.2439	3.7778
O5	2.4863	3.4546	2.7573	2.7347		0.9921	1.4882	2.1286	2.4006	2.6636	4.9669	5.9253	5.1543	5.0526	3.8275	4.0961	4.2262	2.5032
H6	2.6210	3.6451	2.4701	2.9549	0.9921		2.0326	2.4164	3.2762	3.5578	5.8443	6.7519	6.0652	5.9700	4.5910	4.7473	4.8719	3.4412
C7	1.5427	2.2020	2.1949	2.1829	1.4882	2.0326		1.1116	1.5430	2.1656	3.9731	4.7969	4.3045	4.2732	2.6009	2.8158	2.8680	2.1495
H8	2.1797	2.5393	2.5249	3.0965	2.1286	2.4164	1.1116		2.1754	3.0822	4.2336	4.9212	4.8078	4.4385	2.8017	2.5596	3.1577	2.5215
C9	2.5929	2.8927	3.5447	2.8391	2.4006	3.2762	1.5430	2.1754		1.1066	2.5796	3.5413	2.8456	2.8438	1.5517	2.1852	2.1918	1.1054
H10	2.7908	3.1823	3.7983	2.5857	2.6636	3.5578	2.1656	3.0822	1.1066		2.8362	3.8467	2.6549	3.2030	2.1936	3.1032	2.5419	1.7738
C11	4.6565	4.3942	5.7005	4.8294	4.9669	5.8443	3.9731	4.2336	2.5796	2.8362		1.1037	1.1047	1.1046	1.5495	2.1830	2.1795	2.7963
H12	5.3296	4.8641	6.3473	5.5665	5.9253	6.7519	4.7969	4.9212	3.5413	3.8467	1.1037		1.7846	1.7849	2.2052	2.5275	2.5210	3.8142
H13	4.8248	4.6375	5.9199	4.7426	5.1543	6.0652	4.3045	4.8078	2.8456	2.6549	1.1047	1.7846		1.7829	2.2026	3.1084	2.5477	3.1500
H14	5.2458	5.1374	6.2392	5.4658	5.0526	5.9700	4.2732	4.4385	2.8438	3.2030	1.1046	1.7849	1.7829		2.2023	2.5480	3.1050	2.6101
C15	3.2331	2.9625	4.2268	3.6162	3.8275	4.5910	2.6009	2.8017	1.5517	2.1936	1.5495	2.2052	2.2026	2.2023		1.1081	1.1067	2.1859
H16	3.5727	3.2250	4.3929	4.2225	4.0961	4.7473	2.8158	2.5596	2.1852	3.1032	2.1830	2.5275	3.1084	2.5480	1.1081		1.7726	2.5504
H17	2.9287	2.3568	3.9337	3.2439	4.2262	4.8719	2.8680	3.1577	2.1918	2.5419	2.1795	2.5210	2.5477	3.1050	1.1067	1.7726		3.1016
H18	3.5074	3.9092	4.3266	3.7778	2.5032	3.4412	2.1495	2.5215	1.1054	1.7738	2.7963	3.8142	3.1500	2.6101	2.1859	2.5504	3.1016

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	110.216	C1	C7	H8	109.339
C1	C7	C9	114.344	H2	C1	H3	107.327
H2	C1	H4	108.618	H2	C1	C7	111.557
H3	C1	H4	108.280	H3	C1	C7	110.872
H4	C1	C7	110.075	O5	C7	H8	109.057
O5	C7	C9	104.722	H6	O5	C7	108.404
C7	C9	H10	108.516	C7	C9	C15	114.376
C7	C9	H18	107.356	H8	C7	C9	108.987
C9	C15	C11	112.568	C9	C15	H16	109.351
C9	C15	H17	109.940	H10	C9	C15	110.092
H10	C9	H18	106.625	C11	C15	H16	109.328
C11	C15	H17	109.135	H12	C11	H13	107.813
H12	C11	H14	107.847	H12	C11	C15	111.323
H13	C11	H14	107.602	H13	C11	C15	111.058
H14	C11	C15	111.032	C15	C9	H18	109.561
H16	C15	H17	106.324

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	H	0.124
3	H	0.108
4	H	0.134
5	O	-0.568
6	H	0.328
7	C	0.105
8	H	0.096
9	C	-0.180
10	H	0.114
11	C	-0.365
12	H	0.115
13	H	0.120
14	H	0.121
15	C	-0.213
16	H	0.107
17	H	0.110
18	H	0.124

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

	x	y	z	Total
	-0.327	1.546	-0.796	1.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.585	-2.223	1.939
y	-2.223	-42.734	0.887
z	1.939	0.887	-39.918

Traceless
	x	y	z
x	5.741	-2.223	1.939
y	-2.223	-4.983	0.887
z	1.939	0.887	-0.758

Polar
3z²-r²	-1.517
x²-y²	7.149
xy	-2.223
xz	1.939
yz	0.887

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>	246.779
(<r²>)^1/2	15.709

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

using model chemistry: BLYP/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 (2-Pentanol)

using model chemistry: BLYP/6-31G

States and conformations

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