CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-310.790842
Energy at 298.15K	-310.803553
HF Energy	-310.790842
Nuclear repulsion energy	292.723907

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3001	33.21
2	A'	2970	2935	33.57
3	A'	2963	2927	36.48
4	A'	2951	2915	25.12
5	A'	2931	2896	20.57
6	A'	2927	2892	17.73
7	A'	2769	2736	173.33
8	A'	1749	1728	156.71
9	A'	1458	1440	9.24
10	A'	1447	1429	2.58
11	A'	1435	1418	0.58
12	A'	1429	1412	0.24
13	A'	1390	1373	17.33
14	A'	1366	1349	8.82
15	A'	1361	1344	0.99
16	A'	1346	1329	5.81
17	A'	1336	1320	9.71
18	A'	1287	1271	14.38
19	A'	1216	1201	3.95
20	A'	1107	1094	6.96
21	A'	1049	1037	0.62
22	A'	1039	1026	1.66
23	A'	1008	996	1.06
24	A'	893	882	10.28
25	A'	863	853	10.86
26	A'	686	677	8.74
27	A'	400	395	3.72
28	A'	349	345	0.96
29	A'	211	208	4.16
30	A'	101	100	3.56
31	A"	3029	2992	53.46
32	A"	3009	2973	36.07
33	A"	2985	2949	12.45
34	A"	2957	2921	1.99
35	A"	2949	2913	7.95
36	A"	1446	1429	7.71
37	A"	1287	1271	0.41
38	A"	1277	1261	0.03
39	A"	1243	1228	0.05
40	A"	1183	1168	0.10
41	A"	1115	1101	0.11
42	A"	961	950	0.03
43	A"	869	859	0.62
44	A"	763	754	0.20
45	A"	711	702	3.72
46	A"	636	629	3.57
47	A"	230	228	0.00
48	A"	184	181	0.81
49	A"	128	126	0.12
50	A"	90	89	1.45
51	A"	48	47	1.83

Unscaled Zero Point Vibrational Energy (zpe) 36085.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35648.9 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 PBEPBE/Def2TZVPP

A	B	C
0.32782	0.02862	0.02697

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.805	3.112	0.000
C2	-1.694	2.293	0.000
C3	-1.497	0.785	0.000
C4	0.000	0.380	0.000
C5	0.181	-1.141	0.000
C6	1.650	-1.572	0.000
C7	1.829	-3.093	0.000
H8	-2.763	2.623	0.000
H9	-1.949	0.415	0.931
H10	-1.949	0.415	-0.931
H11	0.507	0.810	0.877
H12	0.507	0.810	-0.877
H13	-0.323	-1.572	-0.881
H14	-0.323	-1.572	0.881
H15	2.153	-1.143	0.880
H16	2.153	-1.143	-0.880
H17	1.365	-3.546	-0.886
H18	1.365	-3.546	0.886
H19	2.890	-3.371	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		1.2090	2.4279	2.8486	4.3659	5.2890	6.7410	2.0183	3.0739	3.0739	2.7912	2.7912	4.7907	4.7907	5.2562	5.2562	7.0592	7.0592	7.4625
C2	1.2090		1.5208	2.5556	3.9125	5.1113	6.4358	1.1187	2.1114	2.1114	2.7952	2.7952	4.1946	4.1946	5.2324	5.2324	6.6515	6.6515	7.2869
C3	2.4279	1.5208		1.5510	2.5544	3.9323	5.1088	2.2318	1.0990	1.0990	2.1876	2.1876	2.7767	2.7767	4.2204	4.2204	5.2667	5.2667	6.0434
C4	2.8486	2.5556	1.5510		1.5313	2.5561	3.9247	3.5591	2.1599	2.1599	1.1005	1.1005	2.1656	2.1656	2.7796	2.7796	4.2501	4.2501	4.7352
C5	4.3659	3.9125	2.5544	1.5313		1.5314	2.5546	4.7784	2.7969	2.7969	2.1636	2.1636	1.1025	1.1025	2.1593	2.1593	2.8239	2.8239	3.5093
C6	5.2890	5.1113	3.9323	2.5561	1.5314		1.5311	6.0892	4.2152	4.2152	2.7842	2.7842	2.1610	2.1610	1.1005	1.1005	2.1828	2.1828	2.1848
C7	6.7410	6.4358	5.1088	3.9247	2.5546	1.5311		7.3319	5.2385	5.2385	4.2130	4.2130	2.7783	2.7783	2.1639	2.1639	1.0985	1.0985	1.0975
H8	2.0183	1.1187	2.2318	3.5591	4.7784	6.0892	7.3319		2.5308	2.5308	3.8404	3.8404	4.9323	4.9323	6.2546	6.2546	7.4758	7.4758	8.2395
H9	3.0739	2.1114	1.0990	2.1599	2.7969	4.2152	5.2385	2.5308		1.8626	2.4874	3.0748	3.1423	2.5678	4.3874	4.7463	5.4751	5.1648	6.2143
H10	3.0739	2.1114	1.0990	2.1599	2.7969	4.2152	5.2385	2.5308	1.8626		3.0748	2.4874	2.5678	3.1423	4.7463	4.3874	5.1648	5.4751	6.2143
H11	2.7912	2.7952	2.1876	1.1005	2.1636	2.7842	4.2130	3.8404	2.4874	3.0748		1.7541	3.0745	2.5225	2.5538	3.0998	4.7775	4.4401	4.8919
H12	2.7912	2.7952	2.1876	1.1005	2.1636	2.7842	4.2130	3.8404	3.0748	2.4874	1.7541		2.5225	3.0745	3.0998	2.5538	4.4401	4.7775	4.8919
H13	4.7907	4.1946	2.7767	2.1656	1.1025	2.1610	2.7783	4.9323	3.1423	2.5678	3.0745	2.5225		1.7612	3.0682	2.5128	2.5976	3.1416	3.7866
H14	4.7907	4.1946	2.7767	2.1656	1.1025	2.1610	2.7783	4.9323	2.5678	3.1423	2.5225	3.0745	1.7612		2.5128	3.0682	3.1416	2.5976	3.7866
H15	5.2562	5.2324	4.2204	2.7796	2.1593	1.1005	2.1639	6.2546	4.3874	4.7463	2.5538	3.0998	3.0682	2.5128		1.7599	3.0852	2.5295	2.5067
H16	5.2562	5.2324	4.2204	2.7796	2.1593	1.1005	2.1639	6.2546	4.7463	4.3874	3.0998	2.5538	2.5128	3.0682	1.7599		2.5295	3.0852	2.5067
H17	7.0592	6.6515	5.2667	4.2501	2.8239	2.1828	1.0985	7.4758	5.4751	5.1648	4.7775	4.4401	2.5976	3.1416	3.0852	2.5295		1.7729	1.7731
H18	7.0592	6.6515	5.2667	4.2501	2.8239	2.1828	1.0985	7.4758	5.1648	5.4751	4.4401	4.7775	3.1416	2.5976	2.5295	3.0852	1.7729		1.7731
H19	7.4625	7.2869	6.0434	4.7352	3.5093	2.1848	1.0975	8.2395	6.2143	6.2143	4.8919	4.8919	3.7866	3.7866	2.5067	2.5067	1.7731	1.7731

picture of hexanal state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.209	O1	C2	H8	120.191
C2	C3	C4	112.596	C2	C3	H9	106.288
C2	C3	H10	106.288	C3	C2	H8	114.600
C3	C4	C5	111.929	C3	C4	H11	110.019
C3	C4	H12	110.019	C4	C3	H9	107.969
C4	C3	H10	107.969	C4	C5	C6	113.143
C4	C5	H13	109.538	C4	C5	H14	109.538
C5	C4	H11	109.500	C5	C4	H12	109.500
C5	C6	C7	113.057	C5	C6	H15	109.155
C5	C6	H16	109.155	C6	C5	H13	109.176
C6	C5	H14	109.176	C6	C7	H17	111.150
C6	C7	H18	111.150	C6	C7	H19	111.373
C7	C6	H15	109.534	C7	C6	H16	109.534
H9	C3	H10	115.855	H11	C4	H12	105.682
H13	C5	H14	106.020	H15	C6	H16	106.173
H17	C7	H18	107.605	H17	C7	H19	107.691
H18	C7	H19	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.236
2	C	0.051
3	C	-0.047
4	C	-0.087
5	C	-0.087
6	C	-0.080
7	C	-0.258
8	H	0.046
9	H	0.068
10	H	0.068
11	H	0.062
12	H	0.062
13	H	0.047
14	H	0.047
15	H	0.056
16	H	0.056
17	H	0.074
18	H	0.074
19	H	0.082

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

	x	y	z	Total
	-1.126	-2.306	0.000	2.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.859	-1.064	0.000
y	-1.064	-57.024	0.000
z	0.000	0.000	-44.294

Traceless
	x	y	z
x	8.800	-1.064	0.000
y	-1.064	-13.947	0.000
z	0.000	0.000	5.147

Polar
3z²-r²	10.294
x²-y²	15.164
xy	-1.064
xz	0.000
yz	0.000

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

	x	y	z
x	12.574	-1.436	0.000
y	-1.436	13.726	0.000
z	0.000	0.000	9.516

<r²> (average value of r²) Å²

<r²>	395.589
(<r²>)^1/2	19.889

All results from a given calculation for C₆H₁₂O (hexanal)

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (hexanal)