CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.898529
Energy at 298.15K	-272.911946
Nuclear repulsion energy	254.225830

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3677	15.73
2	A	3135	3025	24.11
3	A	3123	3014	30.48
4	A	3118	3009	51.33
5	A	3113	3004	28.50
6	A	3088	2980	33.98
7	A	3061	2954	3.07
8	A	3038	2931	39.50
9	A	3035	2928	18.96
10	A	3034	2928	42.10
11	A	3025	2919	11.35
12	A	2950	2847	60.02
13	A	1482	1430	6.05
14	A	1474	1422	2.24
15	A	1469	1418	5.17
16	A	1467	1416	6.00
17	A	1464	1413	2.64
18	A	1455	1404	0.90
19	A	1418	1368	20.25
20	A	1397	1348	8.96
21	A	1394	1345	17.79
22	A	1374	1326	2.67
23	A	1358	1310	2.63
24	A	1313	1267	0.59
25	A	1299	1254	26.09
26	A	1272	1227	4.53
27	A	1235	1192	13.05
28	A	1176	1135	15.43
29	A	1147	1107	27.40
30	A	1104	1066	10.92
31	A	1099	1061	45.05
32	A	1056	1019	4.97
33	A	1000	965	4.36
34	A	963	929	5.24
35	A	918	886	18.75
36	A	872	842	0.55
37	A	842	813	0.16
38	A	749	723	3.53
39	A	489	472	7.03
40	A	445	430	1.34
41	A	411	397	9.05
42	A	318	307	7.30
43	A	303	293	98.47
44	A	265	256	0.06
45	A	248	239	0.21
46	A	180	174	1.44
47	A	113	109	0.01
48	A	79	77	0.40

Unscaled Zero Point Vibrational Energy (zpe) 36088.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34825.6 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 B3PW91/cc-pVDZ

A	B	C
0.23296	0.05749	0.04963

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.541	1.287	0.208
H2	-0.873	2.103	-0.109
H3	-2.550	1.530	-0.167
H4	-1.581	1.271	1.309
O5	-1.972	-1.099	0.081
H6	-2.858	-0.846	-0.208
C7	-1.080	-0.065	-0.324
H8	-1.041	-0.015	-1.435
C9	0.296	-0.487	0.178
H10	0.274	-0.506	1.283
C11	2.815	-0.144	0.148
H12	3.636	0.493	-0.217
H13	2.880	-0.173	1.249
H14	2.997	-1.167	-0.218
C15	1.456	0.376	-0.312
H16	1.436	0.424	-1.416
H17	1.329	1.415	0.038
H18	0.451	-1.532	-0.142

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1011	1.1034	1.1020	2.4276	2.5409	1.5242	2.1540	2.5540	2.7681	4.5852	5.2548	4.7711	5.1766	3.1754	3.4995	2.8779	3.4690
H2	1.1011		1.7731	1.7895	3.3905	3.5562	2.1887	2.5038	2.8561	3.1712	4.3260	4.7892	4.5946	5.0679	2.9069	3.1405	2.3117	3.8684
H3	1.1034	1.7731		1.7840	2.7033	2.3962	2.1748	2.5039	3.5056	3.7708	5.6288	6.2726	5.8646	6.1682	4.1718	4.3217	3.8862	4.2872
H4	1.1020	1.7895	1.7840		2.6979	2.9008	2.1690	3.0774	2.8098	2.5689	4.7617	5.4912	4.6899	5.4072	3.5571	4.1532	3.1785	3.7539
O5	2.4276	3.3905	2.7033	2.6979		0.9662	1.4239	2.0828	2.3510	2.6150	4.8813	5.8366	5.0757	4.9778	3.7521	4.0217	4.1493	2.4709
H6	2.5409	3.5562	2.3962	2.9008	0.9662		1.9453	2.3447	3.1983	3.4853	5.7275	6.6307	5.9587	5.8639	4.4852	4.6386	4.7651	3.3801
C7	1.5242	2.1887	2.1748	2.1690	1.4239	1.9453		1.1119	1.5250	2.1473	3.9245	4.7503	4.2630	4.2248	2.5745	2.7865	2.8509	2.1280
H8	2.1540	2.5038	2.5039	3.0774	2.0828	2.3447	1.1119		2.1477	3.0585	4.1703	4.8595	4.7543	4.3719	2.7659	2.5162	3.1355	2.4896
C9	2.5540	2.8561	3.5056	2.8098	2.3510	3.1983	1.5250	2.1477		1.1052	2.5420	3.5027	2.8146	2.8130	1.5261	2.1611	2.1689	1.1036
H10	2.7681	3.1712	3.7708	2.5689	2.6150	3.4853	2.1473	3.0585	1.1052		2.8063	3.8146	2.6281	3.1791	2.1719	3.0822	2.5202	1.7650
C11	4.5852	4.3260	5.6288	4.7617	4.8813	5.7275	3.9245	4.1703	2.5420	2.8063		1.1012	1.1026	1.1025	1.5256	2.1608	2.1564	2.7567
H12	5.2548	4.7892	6.2726	5.4912	5.8366	6.6307	4.7503	4.8595	3.5027	3.8146	1.1012		1.7783	1.7788	2.1849	2.5059	2.4977	3.7746
H13	4.7711	4.5946	5.8646	4.6899	5.0757	5.9587	4.2630	4.7543	2.8146	2.6281	1.1026	1.7783		1.7761	2.1826	3.0888	2.5284	3.1118
H14	5.1766	5.0679	6.1682	5.4072	4.9778	5.8639	4.2248	4.3719	2.8130	3.1791	1.1025	1.7788	1.7761		2.1825	2.5300	3.0850	2.5730
C15	3.1754	2.9069	4.1718	3.5571	3.7521	4.4852	2.5745	2.7659	1.5261	2.1719	1.5256	2.1849	2.1826	2.1825		1.1056	1.1042	2.1627
H16	3.4995	3.1405	4.3217	4.1532	4.0217	4.6386	2.7865	2.5162	2.1611	3.0822	2.1608	2.5059	3.0888	2.5300	1.1056		1.7636	2.5333
H17	2.8779	2.3117	3.8862	3.1785	4.1493	4.7651	2.8509	3.1355	2.1689	2.5202	2.1564	2.4977	2.5284	3.0850	1.1042	1.7636		3.0802
H18	3.4690	3.8684	4.2872	3.7539	2.4709	3.3801	2.1280	2.4896	1.1036	1.7650	2.7567	3.7746	3.1118	2.5730	2.1627	2.5333	3.0802

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	110.818	C1	C7	H8	108.583
C1	C7	C9	113.779	H2	C1	H3	107.092
H2	C1	H4	108.634	H2	C1	C7	111.947
H3	C1	H4	107.990	H3	C1	C7	110.705
H4	C1	C7	110.329	O5	C7	H8	109.836
O5	C7	C9	105.690	H6	O5	C7	107.408
C7	C9	H10	108.399	C7	C9	C15	115.087
C7	C9	H18	107.015	H8	C7	C9	108.051
C9	C15	C11	112.810	C9	C15	H16	109.360
C9	C15	H17	110.050	H10	C9	C15	110.233
H10	C9	H18	106.080	C11	C15	H16	109.380
C11	C15	H17	109.114	H12	C11	H13	107.593
H12	C11	H14	107.640	H12	C11	C15	111.544
H13	C11	H14	107.311	H13	C11	C15	111.272
H14	C11	C15	111.272	C15	C9	H18	109.605
H16	C15	H17	105.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	H	0.041
3	H	0.028
4	H	0.046
5	O	-0.268
6	H	0.140
7	C	0.013
8	H	0.008
9	C	-0.021
10	H	0.030
11	C	-0.071
12	H	0.036
13	H	0.042
14	H	0.042
15	C	-0.115
16	H	0.032
17	H	0.038
18	H	0.035

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

	x	y	z	Total
	-0.430	1.194	-0.683	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.612	-1.501	1.646
y	-1.501	-41.876	0.702
z	1.646	0.702	-39.519

Traceless
	x	y	z
x	5.085	-1.501	1.646
y	-1.501	-4.311	0.702
z	1.646	0.702	-0.774

Polar
3z²-r²	-1.549
x²-y²	6.264
xy	-1.501
xz	1.646
yz	0.702

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>	239.682
(<r²>)^1/2	15.482

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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