CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-310.437227
Energy at 298.15K	-310.450191
HF Energy	-309.176208
Nuclear repulsion energy	294.933194

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3010	27.24
2	A'	3086	2936	25.66
3	A'	3073	2924	40.57
4	A'	3071	2922	11.01
5	A'	3052	2904	22.39
6	A'	3050	2902	9.35
7	A'	2951	2808	133.64
8	A'	1767	1681	110.72
9	A'	1520	1447	7.11
10	A'	1509	1436	3.79
11	A'	1496	1424	0.81
12	A'	1490	1418	0.28
13	A'	1457	1386	15.44
14	A'	1426	1357	7.46
15	A'	1417	1348	1.68
16	A'	1406	1338	8.28
17	A'	1389	1322	4.68
18	A'	1332	1267	9.90
19	A'	1258	1197	2.71
20	A'	1153	1097	6.42
21	A'	1099	1046	0.24
22	A'	1084	1032	1.68
23	A'	1051	1000	0.87
24	A'	929	884	9.28
25	A'	902	859	6.14
26	A'	705	671	10.46
27	A'	412	392	4.10
28	A'	362	345	0.64
29	A'	220	209	4.17
30	A'	106	101	3.42
31	A"	3158	3005	43.19
32	A"	3140	2987	30.39
33	A"	3119	2968	9.10
34	A"	3093	2943	0.00
35	A"	3090	2940	8.80
36	A"	1515	1441	7.55
37	A"	1340	1275	0.45
38	A"	1332	1268	0.04
39	A"	1296	1233	0.09
40	A"	1233	1173	0.10
41	A"	1164	1107	0.21
42	A"	998	949	0.03
43	A"	902	858	0.33
44	A"	793	755	0.19
45	A"	738	703	2.31
46	A"	671	639	2.57
47	A"	249	237	0.00
48	A"	179	170	1.35
49	A"	130	124	0.23
50	A"	96	92	1.80
51	A"	51	49	1.90

Unscaled Zero Point Vibrational Energy (zpe) 37610.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35786.5 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 MP2/Def2TZVPP

A	B	C
0.32789	0.02923	0.02751

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.766	3.080	0.000
C2	-1.669	2.278	0.000
C3	-1.490	0.776	0.000
C4	0.000	0.381	0.000
C5	0.169	-1.132	0.000
C6	1.631	-1.556	0.000
C7	1.796	-3.070	0.000
H8	-2.720	2.621	0.000
H9	-1.942	0.408	0.921
H10	-1.942	0.408	-0.921
H11	0.503	0.805	0.872
H12	0.503	0.805	-0.872
H13	-0.330	-1.557	-0.875
H14	-0.330	-1.557	0.875
H15	2.127	-1.131	0.874
H16	2.127	-1.131	-0.874
H17	1.331	-3.512	-0.880
H18	1.331	-3.512	0.880
H19	2.848	-3.352	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.2080	2.4156	2.8064	4.3146	5.2188	6.6627	2.0076	3.0617	3.0617	2.7473	2.7473	4.7393	4.7393	5.1840	5.1840	6.9737	6.9737	7.3782
C2	1.2080		1.5125	2.5269	3.8736	5.0580	6.3725	1.1058	2.1023	2.1023	2.7650	2.7650	4.1552	4.1552	5.1769	5.1769	6.5802	6.5802	7.2180
C3	2.4156	1.5125		1.5420	2.5287	3.8959	5.0592	2.2171	1.0898	1.0898	2.1754	2.1754	2.7488	2.7488	4.1823	4.1823	5.2080	5.2080	5.9885
C4	2.8064	2.5269	1.5420		1.5217	2.5314	3.8901	3.5239	2.1498	2.1498	1.0920	1.0920	2.1514	2.1514	2.7525	2.7525	4.2070	4.2070	4.6951
C5	4.3146	3.8736	2.5287	1.5217		1.5216	2.5307	4.7361	2.7709	2.7709	2.1495	2.1495	1.0936	1.0936	2.1445	2.1445	2.7912	2.7912	3.4792
C6	5.2188	5.0580	3.8959	2.5314	1.5216		1.5233	6.0310	4.1798	4.1798	2.7575	2.7575	2.1469	2.1469	1.0915	1.0915	2.1661	2.1661	2.1701
C7	6.6627	6.3725	5.0592	3.8901	2.5307	1.5233		7.2653	5.1887	5.1887	4.1770	4.1770	2.7525	2.7525	2.1523	2.1523	1.0894	1.0894	1.0885
H8	2.0076	1.1058	2.2171	3.5239	4.7361	6.0310	7.2653		2.5198	2.5198	3.8005	3.8005	4.8922	4.8922	6.1921	6.1921	7.4026	7.4026	8.1657
H9	3.0617	2.1023	1.0898	2.1498	2.7709	4.1798	5.1887	2.5198		1.8414	2.4774	3.0575	3.1124	2.5424	4.3515	4.7070	5.4153	5.1073	6.1590
H10	3.0617	2.1023	1.0898	2.1498	2.7709	4.1798	5.1887	2.5198	1.8414		3.0575	2.4774	2.5424	3.1124	4.7070	4.3515	5.1073	5.4153	6.1590
H11	2.7473	2.7650	2.1754	1.0920	2.1495	2.7575	4.1770	3.8005	2.4774	3.0575		1.7436	3.0532	2.5040	2.5276	3.0721	4.7319	4.3956	4.8519
H12	2.7473	2.7650	2.1754	1.0920	2.1495	2.7575	4.1770	3.8005	3.0575	2.4774	1.7436		2.5040	3.0532	3.0721	2.5276	4.3956	4.7319	4.8519
H13	4.7393	4.1552	2.7488	2.1514	1.0936	2.1469	2.7525	4.8922	3.1124	2.5424	3.0532	2.5040		1.7505	3.0463	2.4938	2.5653	3.1085	3.7531
H14	4.7393	4.1552	2.7488	2.1514	1.0936	2.1469	2.7525	4.8922	2.5424	3.1124	2.5040	3.0532	1.7505		2.4938	3.0463	3.1085	2.5653	3.7531
H15	5.1840	5.1769	4.1823	2.7525	2.1445	1.0915	2.1523	6.1921	4.3515	4.7070	2.5276	3.0721	3.0463	2.4938		1.7487	3.0628	2.5104	2.4932
H16	5.1840	5.1769	4.1823	2.7525	2.1445	1.0915	2.1523	6.1921	4.7070	4.3515	3.0721	2.5276	2.4938	3.0463	1.7487		2.5104	3.0628	2.4932
H17	6.9737	6.5802	5.2080	4.2070	2.7912	2.1661	1.0894	7.4026	5.4153	5.1073	4.7319	4.3956	2.5653	3.1085	3.0628	2.5104		1.7605	1.7608
H18	6.9737	6.5802	5.2080	4.2070	2.7912	2.1661	1.0894	7.4026	5.1073	5.4153	4.3956	4.7319	3.1085	2.5653	2.5104	3.0628	1.7605		1.7608
H19	7.3782	7.2180	5.9885	4.6951	3.4792	2.1701	1.0885	8.1657	6.1590	6.1590	4.8519	4.8519	3.7531	3.7531	2.4932	2.4932	1.7608	1.7608

picture of hexanal state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	124.847	O1	C2	H8	120.317
C2	C3	C4	111.638	C2	C3	H9	106.646
C2	C3	H10	106.646	C3	C2	H8	114.836
C3	C4	C5	111.250	C3	C4	H11	110.191
C3	C4	H12	110.191	C4	C3	H9	108.319
C4	C3	H10	108.319	C4	C5	C6	112.568
C4	C5	H13	109.613	C4	C5	H14	109.613
C5	C4	H11	109.561	C5	C4	H12	109.561
C5	C6	C7	112.427	C5	C6	H15	109.196
C5	C6	H16	109.196	C6	C5	H13	109.266
C6	C5	H14	109.266	C6	C7	H17	110.911
C6	C7	H18	110.911	C6	C7	H19	111.284
C7	C6	H15	109.689	C7	C6	H16	109.689
H9	C3	H10	115.321	H11	C4	H12	105.946
H13	C5	H14	106.319	H15	C6	H16	106.463
H17	C7	H18	107.797	H17	C7	H19	107.895
H18	C7	H19	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (hexanal)

using model chemistry: MP2/Def2TZVPP

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 C6H12O (hexanal)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (hexanal)