CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-341.166730
Energy at 298.15K
HF Energy	-341.166730
Nuclear repulsion energy	317.187741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3524	3098	5.14	148.80	0.12	0.21
2	A'	3515	3089	14.95	17.45	0.75	0.85
3	A'	3506	3081	7.91	58.60	0.64	0.78
4	A'	3498	3074	2.31	46.49	0.75	0.86
5	A'	3491	3068	1.26	8.16	0.31	0.47
6	A'	3237	2845	46.35	51.89	0.38	0.55
7	A'	1848	1625	38.06	39.21	0.23	0.37
8	A'	1774	1559	11.07	81.51	0.55	0.71
9	A'	1758	1546	7.20	21.20	0.58	0.73
10	A'	1638	1440	2.05	1.47	0.32	0.48
11	A'	1593	1401	19.16	0.63	0.29	0.45
12	A'	1488	1307	16.59	6.24	0.74	0.85
13	A'	1417	1245	9.49	3.09	0.68	0.81
14	A'	1378	1211	6.49	1.45	0.33	0.50
15	A'	1290	1134	31.12	25.37	0.30	0.46
16	A'	1257	1105	9.59	9.61	0.23	0.37
17	A'	1252	1101	3.37	11.60	0.58	0.73
18	A'	1168	1027	0.18	1.37	0.36	0.53
19	A'	1114	980	0.17	9.16	0.11	0.20
20	A'	1073	943	0.64	14.31	0.10	0.19
21	A'	868	763	20.31	6.82	0.21	0.35
22	A'	671	590	13.82	2.32	0.58	0.73
23	A'	656	577	0.62	3.31	0.75	0.86
24	A'	449	394	0.35	3.48	0.35	0.52
25	A'	195	171	2.63	0.55	0.54	0.70
26	A"	1078	947	0.01	0.27	0.75	0.86
27	A"	1062	933	0.03	0.02	0.75	0.86
28	A"	1021	897	2.48	5.15	0.75	0.86
29	A"	970	853	0.43	0.33	0.75	0.86
30	A"	926	814	0.02	5.27	0.75	0.86
31	A"	792	696	19.74	1.70	0.75	0.86
32	A"	749	659	9.90	0.25	0.75	0.86
33	A"	483	424	2.82	0.16	0.75	0.86
34	A"	431	379	0.01	0.01	0.75	0.86
35	A"	235	207	3.37	1.23	0.75	0.86
36	A"	113	100	1.88	1.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.027	-0.391
C3	-0.713	-1.754
C4	0.630	-2.164
C5	1.659	-1.209
C6	1.345	0.156
C7	-0.340	2.054
O8	-1.503	2.512
H9	0.568	2.713
H10	-2.070	-0.050
H11	-1.514	-2.503
H12	0.876	-3.232
H13	2.706	-1.532
H14	2.143	0.908

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4099	2.4361	2.8104	2.4358	1.4086	1.5174	2.4521	2.2126	2.1617	3.4298	3.9063	3.4289	2.1689
C2	1.4099		1.3991	2.4270	2.8076	2.4342	2.5392	2.9419	3.4902	1.0969	2.1672	3.4196	3.9031	3.4260
C3	2.4361	1.3991		1.4047	2.4340	2.8082	3.8263	4.3390	4.6479	2.1784	1.0956	2.1702	3.4263	3.9047
C4	2.8104	2.4270	1.4047		1.4034	2.4274	4.3278	5.1398	4.8776	3.4292	2.1704	1.0959	2.1695	3.4239
C5	2.4358	2.8076	2.4340	1.4034		1.4005	3.8263	4.8830	4.0710	3.9043	3.4259	2.1690	1.0955	2.1713
C6	1.4086	2.4342	2.8082	2.4274	1.4005		2.5379	3.6964	2.6726	3.4205	3.9038	3.4201	2.1678	1.0965
C7	1.5174	2.5392	3.8263	4.3278	3.8263	2.5379		1.2500	1.1229	2.7227	4.7051	5.4237	4.7044	2.7353
O8	2.4521	2.9419	4.3390	5.1398	4.8830	3.6964	1.2500		2.0813	2.6236	5.0150	6.2173	5.8366	3.9839
H9	2.2126	3.4902	4.6479	4.8776	4.0710	2.6726	1.1229	2.0813		3.8199	5.6162	5.9531	4.7526	2.3961
H10	2.1617	1.0969	2.1784	3.4292	3.9043	3.4205	2.7227	2.6236	3.8199		2.5155	4.3363	4.9998	4.3201
H11	3.4298	2.1672	1.0956	2.1704	3.4259	3.9038	4.7051	5.0150	5.6162	2.5155		2.4984	4.3295	5.0003
H12	3.9063	3.4196	2.1702	1.0959	2.1690	3.4201	5.4237	6.2173	5.9531	4.3363	2.4984		2.4976	4.3290
H13	3.4289	3.9031	3.4263	2.1695	1.0955	2.1678	4.7044	5.8366	4.7526	4.9998	4.3295	2.4976		2.5032
H14	2.1689	3.4260	3.9047	3.4239	2.1713	1.0965	2.7353	3.9839	2.3961	4.3201	5.0003	4.3290	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.282	C1	C2	H10	118.631
C1	C6	C5	120.251	C1	C6	H14	119.427
C1	C7	O8	124.484	C1	C7	H9	113.015
C2	C1	C6	119.459	C2	C1	C7	120.274
C2	C3	C4	119.906	C2	C3	H11	120.134
C3	C2	H10	121.088	C3	C4	C5	120.170
C3	C4	H12	119.915	C4	C3	H11	119.961
C4	C5	C6	119.932	C4	C5	H13	119.990
C5	C4	H12	119.915	C5	C6	H14	120.322
C6	C1	C7	120.267	C6	C5	H13	120.078
O8	C7	H9	122.502

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: mPW1PW91/STO-3G

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

Number	Element	Mulliken
1	C	-0.025
2	C	-0.075
3	C	-0.082
4	C	-0.076
5	C	-0.083
6	C	-0.078
7	C	0.078
8	O	-0.170
9	H	0.063
10	H	0.097
11	H	0.089
12	H	0.089
13	H	0.088
14	H	0.086

	x	y	z	Total
	1.402	-1.273	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	8.330	-0.996	0.000
y	-0.996	9.929	0.000
z	0.000	0.000	1.299

<r²>	265.377
(<r²>)^1/2	16.290

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)