CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-272.972160
Energy at 298.15K	-272.985493
HF Energy	-272.972160
Nuclear repulsion energy	244.812151

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3760	31.66
2	A'	3125	2989	41.62
3	A'	3054	2921	51.06
4	A'	3045	2913	35.64
5	A'	3041	2909	29.62
6	A'	3023	2892	22.32
7	A'	2982	2852	57.30
8	A'	1536	1470	3.57
9	A'	1516	1450	8.90
10	A'	1509	1443	0.34
11	A'	1499	1434	0.82
12	A'	1496	1431	0.07
13	A'	1473	1409	4.35
14	A'	1421	1359	3.44
15	A'	1416	1354	1.86
16	A'	1365	1305	11.36
17	A'	1305	1248	38.31
18	A'	1249	1195	20.81
19	A'	1140	1090	6.28
20	A'	1100	1052	88.17
21	A'	1089	1041	0.14
22	A'	1057	1011	1.44
23	A'	1020	976	12.89
24	A'	911	871	3.75
25	A'	506	484	12.14
26	A'	369	353	0.09
27	A'	319	305	4.79
28	A'	135	129	1.56
29	A"	3118	2982	79.76
30	A"	3103	2968	53.91
31	A"	3079	2945	10.82
32	A"	3053	2920	4.78
33	A"	3015	2883	52.89
34	A"	1502	1437	8.86
35	A"	1341	1282	0.81
36	A"	1327	1270	0.49
37	A"	1308	1251	0.00
38	A"	1244	1190	0.64
39	A"	1197	1145	1.21
40	A"	997	954	1.45
41	A"	875	837	0.01
42	A"	789	755	0.24
43	A"	747	714	3.30
44	A"	268	257	120.42
45	A"	241	230	1.09
46	A"	154	147	1.21
47	A"	84	81	6.05
48	A"	74	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36572.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34981.8 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 wB97X-D/6-311G**

A	B	C
0.52941	0.03820	0.03685

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.300	-2.801	0.000
H2	2.184	-3.166	0.000
C3	1.410	-1.386	0.000
H4	1.957	-1.036	0.888
H5	1.957	-1.036	-0.888
C6	0.010	-0.802	0.000
H7	-0.521	-1.181	-0.879
H8	-0.521	-1.181	0.879
C9	0.000	0.725	0.000
H10	0.545	1.096	0.878
H11	0.545	1.096	-0.878
C12	-1.408	1.318	0.000
H13	-1.952	0.948	0.877
H14	-1.952	0.948	-0.877
C15	-1.412	2.845	0.000
H16	-0.900	3.238	0.883
H17	-0.900	3.238	-0.883
H18	-2.430	3.244	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		0.9571	1.4193	2.0816	2.0816	2.3787	2.5905	2.5905	3.7574	4.0645	4.0645	4.9289	5.0394	5.0394	6.2627	6.4866	6.4866	7.1023
H2	0.9571		1.9419	2.3190	2.3190	3.2122	3.4688	3.4688	4.4623	4.6499	4.6499	5.7457	5.8997	5.8997	7.0046	7.1624	7.1624	7.8980
C3	1.4193	1.9419		1.1000	1.1000	1.5165	2.1314	2.1314	2.5379	2.7703	2.7703	3.9050	4.1853	4.1853	5.0850	5.2427	5.2427	6.0143
H4	2.0816	2.3190	1.1000		1.7762	2.1525	3.0470	2.4821	2.7783	2.5570	3.1075	4.2016	4.3838	4.7257	5.2153	5.1405	5.4371	6.1927
H5	2.0816	2.3190	1.1000	1.7762		2.1525	2.4821	3.0470	2.7783	3.1075	2.5570	4.2016	4.7257	4.3838	5.2153	5.4371	5.1405	6.1927
C6	2.3787	3.2122	1.5165	2.1525	2.1525		1.0951	1.0951	1.5267	2.1579	2.1579	2.5503	2.7715	2.7715	3.9139	4.2336	4.2336	4.7243
H7	2.5905	3.4688	2.1314	3.0470	2.4821	1.0951		1.7585	2.1628	3.0671	2.5139	2.7937	3.1088	2.5655	4.2158	4.7723	4.4349	4.8986
H8	2.5905	3.4688	2.1314	2.4821	3.0470	1.0951	1.7585		2.1628	2.5139	3.0671	2.7937	2.5655	3.1088	4.2158	4.4349	4.7723	4.8986
C9	3.7574	4.4623	2.5379	2.7783	2.7783	1.5267	2.1628	2.1628		1.0976	1.0976	1.5280	2.1517	2.1517	2.5470	2.8112	2.8112	3.4998
H10	4.0645	4.6499	2.7703	2.5570	3.1075	2.1579	3.0671	2.5139	1.0976		1.7557	2.1528	2.5015	3.0555	2.7677	2.5836	3.1266	3.7728
H11	4.0645	4.6499	2.7703	3.1075	2.5570	2.1579	2.5139	3.0671	1.0976	1.7557		2.1528	3.0555	2.5015	2.7677	3.1266	2.5836	3.7728
C12	4.9289	5.7457	3.9050	4.2016	4.2016	2.5503	2.7937	2.7937	1.5280	2.1528	2.1528		1.0960	1.0960	1.5267	2.1735	2.1735	2.1801
H13	5.0394	5.8997	4.1853	4.3838	4.7257	2.7715	3.1088	2.5655	2.1517	2.5015	3.0555	1.0960		1.7533	2.1579	2.5200	3.0736	2.5035
H14	5.0394	5.8997	4.1853	4.7257	4.3838	2.7715	2.5655	3.1088	2.1517	3.0555	2.5015	1.0960	1.7533		2.1579	3.0736	2.5200	2.5035
C15	6.2627	7.0046	5.0850	5.2153	5.2153	3.9139	4.2158	4.2158	2.5470	2.7677	2.7677	1.5267	2.1579	2.1579		1.0942	1.0942	1.0929
H16	6.4866	7.1624	5.2427	5.1405	5.4371	4.2336	4.7723	4.4349	2.8112	2.5836	3.1266	2.1735	2.5200	3.0736	1.0942		1.7663	1.7666
H17	6.4866	7.1624	5.2427	5.4371	5.1405	4.2336	4.4349	4.7723	2.8112	3.1266	2.5836	2.1735	3.0736	2.5200	1.0942	1.7663		1.7666
H18	7.1023	7.8980	6.0143	6.1927	6.1927	4.7243	4.8986	4.8986	3.4998	3.7728	3.7728	2.1801	2.5035	2.5035	1.0929	1.7666	1.7666

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	110.799	O1	C3	H5	110.799
O1	C3	C6	108.195	H2	O1	C3	108.023
C3	C6	H7	108.318	C3	C6	H8	108.318
C3	C6	C9	113.017	H4	C3	H5	107.683
H4	C3	C6	109.679	H5	C3	C6	109.679
C6	C9	H10	109.537	C6	C9	H11	109.537
C6	C9	C12	113.207	H7	C6	H8	106.818
H7	C6	C9	110.078	H8	C6	C9	110.078
C9	C12	H13	109.062	C9	C12	H14	109.062
C9	C12	C15	112.985	H10	C9	H11	106.215
H10	C9	C12	109.052	H11	C9	C12	109.052
C12	C15	H16	110.976	C12	C15	H17	110.976
C12	C15	H18	111.589	H13	C12	H14	106.226
H13	C12	C15	109.639	H14	C12	C15	109.639
H16	C15	H17	107.626	H16	C15	H18	107.751
H17	C15	H18	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.408
2	H	0.243
3	C	-0.001
4	H	0.092
5	H	0.092
6	C	-0.257
7	H	0.125
8	H	0.125
9	C	-0.246
10	H	0.111
11	H	0.111
12	C	-0.247
13	H	0.117
14	H	0.117
15	C	-0.316
16	H	0.111
17	H	0.111
18	H	0.118

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

	x	y	z	Total
	1.310	0.726	0.000	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.759	-4.122	0.000
y	-4.122	-43.202	0.000
z	0.000	0.000	-39.581

Traceless
	x	y	z
x	6.632	-4.122	0.000
y	-4.122	-6.032	0.000
z	0.000	0.000	-0.600

Polar
3z²-r²	-1.201
x²-y²	8.443
xy	-4.122
xz	0.000
yz	0.000

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

	x	y	z
x	9.371	-1.098	0.000
y	-1.098	10.372	0.000
z	0.000	0.000	8.092

<r²> (average value of r²) Å²

<r²>	300.501
(<r²>)^1/2	17.335

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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