CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.285609
Energy at 298.15K	-271.299416
Nuclear repulsion energy	255.786193

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4191	3808	46.06
2	A	3232	2937	44.61
3	A	3214	2920	136.00
4	A	3209	2916	62.17
5	A	3205	2912	30.94
6	A	3192	2900	11.46
7	A	3168	2878	2.64
8	A	3155	2867	41.90
9	A	3151	2863	51.83
10	A	3150	2862	19.74
11	A	3140	2853	22.43
12	A	3108	2824	39.77
13	A	1630	1481	5.79
14	A	1620	1472	0.46
15	A	1616	1468	1.74
16	A	1614	1467	9.38
17	A	1612	1464	2.08
18	A	1604	1457	0.26
19	A	1555	1413	14.04
20	A	1544	1402	25.68
21	A	1537	1397	0.29
22	A	1515	1377	6.44
23	A	1499	1362	4.99
24	A	1434	1303	2.53
25	A	1425	1295	15.22
26	A	1387	1260	10.70
27	A	1345	1222	27.97
28	A	1283	1166	27.85
29	A	1247	1133	46.70
30	A	1189	1080	43.07
31	A	1151	1046	1.09
32	A	1104	1003	3.60
33	A	1081	982	2.82
34	A	1042	947	18.14
35	A	974	885	15.19
36	A	939	854	0.48
37	A	890	808	0.18
38	A	797	724	1.63
39	A	528	480	8.77
40	A	482	438	2.72
41	A	441	401	7.91
42	A	342	311	0.84
43	A	303	276	121.80
44	A	276	251	2.35
45	A	258	235	1.35
46	A	199	181	1.91
47	A	117	107	0.03
48	A	80	73	0.59

Unscaled Zero Point Vibrational Energy (zpe) 38386.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34877.9 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 HF/6-311+G(3df,2p)

A	B	C
0.23648	0.05782	0.04990

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.541	1.282	0.203
H2	-0.901	2.083	-0.146
H3	-2.548	1.498	-0.142
H4	-1.548	1.288	1.287
O5	-1.967	-1.086	0.079
H6	-2.839	-0.890	-0.210
C7	-1.078	-0.071	-0.321
H8	-1.048	-0.033	-1.409
C9	0.297	-0.489	0.183
H10	0.277	-0.509	1.269
C11	2.811	-0.148	0.140
H12	3.615	0.489	-0.211
H13	2.877	-0.200	1.221
H14	2.984	-1.146	-0.249
C15	1.451	0.386	-0.302
H16	1.427	0.450	-1.387
H17	1.335	1.400	0.068
H18	0.462	-1.511	-0.141

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0827	1.0858	1.0841	2.4091	2.5633	1.5229	2.1376	2.5529	2.7658	4.5814	5.2330	4.7706	5.1554	3.1640	3.4681	2.8813	3.4545
H2	1.0827		1.7476	1.7613	3.3508	3.5490	2.1682	2.4687	2.8565	3.1792	4.3403	4.7895	4.6216	5.0530	2.9047	3.1028	2.3476	3.8441
H3	1.0858	1.7476		1.7566	2.6572	2.4061	2.1574	2.4892	3.4855	3.7413	5.6128	6.2451	5.8460	6.1322	4.1537	4.2948	3.8894	4.2560
H4	1.0841	1.7613	1.7566		2.6963	2.9408	2.1567	3.0433	2.7897	2.5611	4.7307	5.4349	4.6696	5.3690	3.5118	4.0867	3.1319	3.7303
O5	2.4091	3.3508	2.6572	2.6963		0.9389	1.4074	2.0413	2.3442	2.6047	4.8693	5.8069	5.0555	4.9625	3.7411	4.0031	4.1326	2.4758
H6	2.5633	3.5490	2.4061	2.9408	0.9389		1.9454	2.3192	3.1860	3.4696	5.7086	6.5991	5.9327	5.8287	4.4765	4.6233	4.7681	3.3594
C7	1.5229	2.1682	2.1574	2.1567	1.4074	1.9454		1.0896	1.5228	2.1338	3.9162	4.7269	4.2468	4.2022	2.5698	2.7713	2.8516	2.1160
H8	2.1376	2.4687	2.4892	3.0433	2.0413	2.3192	1.0896		2.1340	3.0258	4.1597	4.8426	4.7283	4.3410	2.7656	2.5217	3.1481	2.4649
C9	2.5529	2.8565	3.4855	2.7897	2.3442	3.1860	1.5228	2.1340		1.0866	2.5366	3.4807	2.7959	2.7994	1.5270	2.1497	2.1576	1.0850
H10	2.7658	3.1792	3.7413	2.5611	2.6047	3.4696	2.1338	3.0258	1.0866		2.7979	3.7855	2.6194	3.1690	2.1561	3.0491	2.4911	1.7399
C11	4.5814	4.3403	5.6128	4.7307	4.8693	5.7086	3.9162	4.1597	2.5366	2.7979		1.0840	1.0849	1.0847	1.5261	2.1454	2.1401	2.7301
H12	5.2330	4.7895	6.2451	5.4349	5.8069	6.5991	4.7269	4.8426	3.4807	3.7855	1.0840		1.7521	1.7525	2.1679	2.4842	2.4711	3.7344
H13	4.7706	4.6216	5.8460	4.6696	5.0555	5.9327	4.2468	4.7283	2.7959	2.6194	1.0849	1.7521		1.7516	2.1674	3.0543	2.5040	3.0673
H14	5.1554	5.0530	6.1322	5.3690	4.9625	5.8287	4.2022	4.3410	2.7994	3.1690	1.0847	1.7525	1.7516		2.1679	2.5031	3.0498	2.5509
C15	3.1640	2.9047	4.1537	3.5118	3.7411	4.4765	2.5698	2.7656	1.5270	2.1561	1.5261	2.1679	2.1674	2.1679		1.0871	1.0850	2.1459
H16	3.4681	3.1028	4.2948	4.0867	4.0031	4.6233	2.7713	2.5217	2.1497	3.0491	2.1454	2.4842	3.0543	2.5031	1.0871		1.7396	2.5159
H17	2.8813	2.3476	3.8894	3.1319	4.1326	4.7681	2.8516	3.1481	2.1576	2.4911	2.1401	2.4711	2.5040	3.0498	1.0850	1.7396		3.0461
H18	3.4545	3.8441	4.2560	3.7303	2.4758	3.3594	2.1160	2.4649	1.0850	1.7399	2.7301	3.7344	3.0673	2.5509	2.1459	2.5159	3.0461

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	110.538	C1	C7	H8	108.679
C1	C7	C9	113.900	H2	C1	H3	107.393
H2	C1	H4	108.744	H2	C1	C7	111.518
H3	C1	H4	108.093	H3	C1	C7	110.461
H4	C1	C7	110.511	O5	C7	H8	109.010
O5	C7	C9	106.198	H6	O5	C7	110.427
C7	C9	H10	108.559	C7	C9	C15	114.830
C7	C9	H18	107.269	H8	C7	C9	108.397
C9	C15	C11	112.372	C9	C15	H16	109.485
C9	C15	H17	110.240	H10	C9	C15	110.026
H10	C9	H18	106.490	C11	C15	H16	109.216
C11	C15	H17	108.919	H12	C11	H13	107.762
H12	C11	H14	107.814	H12	C11	C15	111.191
H13	C11	H14	107.669	H13	C11	C15	111.091
H14	C11	C15	111.148	C15	C9	H18	109.311
H16	C15	H17	106.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	H	0.134
3	H	0.103
4	H	0.141
5	O	-0.783
6	H	0.198
7	C	0.447
8	H	0.101
9	C	-0.218
10	H	0.139
11	C	-0.507
12	H	0.118
13	H	0.127
14	H	0.130
15	C	-0.120
16	H	0.122
17	H	0.115
18	H	0.117

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

	x	y	z	Total
	-0.292	1.411	-0.837	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.673	-1.861	1.970
y	-1.861	-42.824	0.921
z	1.970	0.921	-39.961

Traceless
	x	y	z
x	4.720	-1.861	1.970
y	-1.861	-4.507	0.921
z	1.970	0.921	-0.213

Polar
3z²-r²	-0.425
x²-y²	6.151
xy	-1.861
xz	1.970
yz	0.921

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.832	-0.132	0.031
y	-0.132	9.019	-0.077
z	0.031	-0.077	8.422

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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