CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.836507
Energy at 298.15K	-272.849806
Nuclear repulsion energy	244.903639

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3688	26.74
2	A'	3135	3013	32.88
3	A'	3049	2931	46.70
4	A'	3045	2927	33.39
5	A'	3038	2920	29.45
6	A'	3021	2904	20.51
7	A'	2968	2853	61.06
8	A'	1500	1442	3.22
9	A'	1481	1423	5.84
10	A'	1472	1415	0.01
11	A'	1461	1405	1.66
12	A'	1458	1401	0.64
13	A'	1453	1397	5.63
14	A'	1401	1347	0.82
15	A'	1388	1334	2.31
16	A'	1338	1286	14.35
17	A'	1279	1229	33.70
18	A'	1223	1176	18.49
19	A'	1133	1089	11.73
20	A'	1097	1054	84.11
21	A'	1096	1054	1.98
22	A'	1064	1023	0.53
23	A'	1021	981	9.48
24	A'	907	872	3.92
25	A'	488	469	10.95
26	A'	360	346	0.07
27	A'	305	293	3.94
28	A'	127	123	1.26
29	A"	3125	3004	52.33
30	A"	3101	2981	60.72
31	A"	3080	2961	11.53
32	A"	3054	2935	3.28
33	A"	3000	2884	60.92
34	A"	1464	1408	6.88
35	A"	1314	1263	0.60
36	A"	1301	1250	0.65
37	A"	1281	1231	0.01
38	A"	1220	1172	0.52
39	A"	1175	1129	1.08
40	A"	975	937	1.36
41	A"	851	818	0.00
42	A"	771	741	0.15
43	A"	739	711	3.83
44	A"	287	275	108.96
45	A"	250	240	0.64
46	A"	152	146	1.06
47	A"	102	98	3.90
48	A"	74	72	0.59

Unscaled Zero Point Vibrational Energy (zpe) 36231.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34825.4 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 B1B95/cc-pVDZ

A	B	C
0.52839	0.03833	0.03697

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.289	-2.792	0.000
H2	2.179	-3.162	0.000
C3	1.407	-1.385	0.000
H4	1.960	-1.024	0.890
H5	1.960	-1.024	-0.890
C6	0.013	-0.799	0.000
H7	-0.525	-1.184	-0.881
H8	-0.525	-1.184	0.881
C9	0.000	0.721	0.000
H10	0.551	1.096	0.880
H11	0.551	1.096	-0.880
C12	-1.402	1.315	0.000
H13	-1.952	0.941	0.879
H14	-1.952	0.941	-0.879
C15	-1.409	2.835	0.000
H16	-0.894	3.236	0.886
H17	-0.894	3.236	-0.886
H18	-2.431	3.237	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9638	1.4122	2.0900	2.0900	2.3668	2.5794	2.5794	3.7425	4.0540	4.0540	4.9106	5.0219	5.0219	6.2409	6.4725	6.4725	7.0849
H2	0.9638		1.9378	2.3261	2.3261	3.2059	3.4642	3.4642	4.4531	4.6427	4.6427	5.7335	5.8890	5.8890	6.9888	7.1532	7.1532	7.8873
C3	1.4122	1.9378		1.1081	1.1081	1.5125	2.1330	2.1330	2.5330	2.7678	2.7678	3.8965	4.1798	4.1798	5.0734	5.2378	5.2378	6.0082
H4	2.0900	2.3261	1.1081		1.7796	2.1530	3.0560	2.4903	2.7716	2.5454	3.1004	4.1918	4.3787	4.7225	5.1999	5.1281	5.4270	6.1838
H5	2.0900	2.3261	1.1081	1.7796		2.1530	2.4903	3.0560	2.7716	3.1004	2.5454	4.1918	4.7225	4.3787	5.1999	5.4270	5.1281	6.1838
C6	2.3668	3.2059	1.5125	2.1530	2.1530		1.1019	1.1019	1.5204	2.1575	2.1575	2.5440	2.7683	2.7683	3.9025	4.2297	4.2297	4.7186
H7	2.5794	3.4642	2.1330	3.0560	2.4903	1.1019		1.7629	2.1640	3.0755	2.5209	2.7917	3.1073	2.5603	4.2089	4.7749	4.4356	4.8948
H8	2.5794	3.4642	2.1330	2.4903	3.0560	1.1019	1.7629		2.1640	2.5209	3.0755	2.7917	2.5603	3.1073	4.2089	4.4356	4.7749	4.8948
C9	3.7425	4.4531	2.5330	2.7716	2.7716	1.5204	2.1640	2.1640		1.1041	1.1041	1.5226	2.1525	2.1525	2.5404	2.8124	2.8124	3.4987
H10	4.0540	4.6427	2.7678	2.5454	3.1004	2.1575	3.0755	2.5209	1.1041		1.7608	2.1538	2.5084	3.0640	2.7646	2.5828	3.1292	3.7759
H11	4.0540	4.6427	2.7678	3.1004	2.5454	2.1575	2.5209	3.0755	1.1041	1.7608		2.1538	3.0640	2.5084	2.7646	3.1292	2.5828	3.7759
C12	4.9106	5.7335	3.8965	4.1918	4.1918	2.5440	2.7917	2.7917	1.5226	2.1538	2.1538		1.1027	1.1027	1.5202	2.1757	2.1757	2.1802
H13	5.0219	5.8890	4.1798	4.3787	4.7225	2.7683	3.1073	2.5603	2.1525	2.5084	3.0640	1.1027		1.7586	2.1580	2.5272	3.0829	2.5048
H14	5.0219	5.8890	4.1798	4.7225	4.3787	2.7683	2.5603	3.1073	2.1525	3.0640	2.5084	1.1027	1.7586		2.1580	3.0829	2.5272	2.5048
C15	6.2409	6.9888	5.0734	5.1999	5.1999	3.9025	4.2089	4.2089	2.5404	2.7646	2.7646	1.5202	2.1580	2.1580		1.1005	1.1005	1.0989
H16	6.4725	7.1532	5.2378	5.1281	5.4270	4.2297	4.7749	4.4356	2.8124	2.5828	3.1292	2.1757	2.5272	3.0829	1.1005		1.7728	1.7747
H17	6.4725	7.1532	5.2378	5.4270	5.1281	4.2297	4.4356	4.7749	2.8124	3.1292	2.5828	2.1757	3.0829	2.5272	1.1005	1.7728		1.7747
H18	7.0849	7.8873	6.0082	6.1838	6.1838	4.7186	4.8948	4.8948	3.4987	3.7759	3.7759	2.1802	2.5048	2.5048	1.0989	1.7747	1.7747

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	111.475	O1	C3	H5	111.475
O1	C3	C6	107.996	H2	O1	C3	107.788
C3	C6	H7	108.325	C3	C6	H8	108.325
C3	C6	C9	113.272	H4	C3	H5	106.832
H4	C3	C6	109.524	H5	C3	C6	109.524
C6	C9	H10	109.560	C6	C9	H11	109.560
C6	C9	C12	113.443	H7	C6	H8	106.249
H7	C6	C9	110.200	H8	C6	C9	110.200
C9	C12	H13	109.099	C9	C12	H14	109.099
C9	C12	C15	113.209	H10	C9	H11	105.757
H10	C9	C12	109.116	H11	C9	C12	109.116
C12	C15	H16	111.228	C12	C15	H17	111.228
C12	C15	H18	111.691	H13	C12	H14	105.766
H13	C12	C15	109.698	H14	C12	C15	109.698
H16	C15	H17	107.304	H16	C15	H18	107.588
H17	C15	H18	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.270
2	H	0.141
3	C	0.122
4	H	0.008
5	H	0.008
6	C	-0.049
7	H	0.027
8	H	0.027
9	C	-0.067
10	H	0.018
11	H	0.018
12	C	-0.075
13	H	0.022
14	H	0.022
15	C	-0.032
16	H	0.028
17	H	0.028
18	H	0.026

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

	x	y	z	Total
	1.224	0.586	0.000	1.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.779	-3.972	0.000
y	-3.972	-42.198	0.000
z	0.000	0.000	-39.406

Traceless
	x	y	z
x	6.023	-3.972	0.000
y	-3.972	-5.106	0.000
z	0.000	0.000	-0.917

Polar
3z²-r²	-1.835
x²-y²	7.419
xy	-3.972
xz	0.000
yz	0.000

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

	x	y	z
x	9.247	-1.174	0.000
y	-1.174	10.296	0.000
z	0.000	0.000	7.906

<r²> (average value of r²) Å²

<r²>	299.587
(<r²>)^1/2	17.309

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: B1B95/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 (1-Pentanol)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)