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	-345.203573
Energy at 298.15K
HF Energy	-344.850730
Nuclear repulsion energy	320.671799

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'	3245	3080	7.90	171.89	0.12	0.22
2	A'	3237	3073	16.07	115.78	0.13	0.23
3	A'	3228	3064	15.80	81.73	0.75	0.86
4	A'	3216	3053	1.33	78.96	0.71	0.83
5	A'	3203	3041	5.77	48.19	0.43	0.60
6	A'	2950	2800	129.74	120.19	0.29	0.45
7	A'	1780	1690	194.38	75.59	0.34	0.50
8	A'	1669	1585	23.88	76.10	0.53	0.69
9	A'	1652	1568	12.82	11.56	0.53	0.70
10	A'	1549	1470	0.44	1.20	0.27	0.42
11	A'	1510	1434	12.51	1.61	0.22	0.36
12	A'	1448	1374	7.71	4.24	0.62	0.77
13	A'	1394	1323	4.72	0.97	0.73	0.84
14	A'	1357	1288	16.52	1.60	0.51	0.68
15	A'	1246	1183	55.86	22.85	0.28	0.43
16	A'	1210	1149	18.75	7.23	0.17	0.29
17	A'	1205	1144	3.96	9.14	0.66	0.79
18	A'	1118	1061	3.78	0.62	0.32	0.48
19	A'	1057	1004	1.15	9.31	0.11	0.20
20	A'	1022	970	0.51	24.18	0.10	0.19
21	A'	847	804	30.68	10.05	0.16	0.28
22	A'	663	630	22.47	3.07	0.37	0.54
23	A'	631	599	0.51	5.23	0.75	0.86
24	A'	444	422	0.18	5.37	0.35	0.52
25	A'	222	211	7.77	0.62	0.56	0.72
26	A"	1028	976	0.11	7.33	0.75	0.86
27	A"	974	924	0.04	0.15	0.75	0.86
28	A"	963	914	0.19	0.01	0.75	0.86
29	A"	926	879	1.39	1.34	0.75	0.86
30	A"	864	821	0.05	5.23	0.75	0.86
31	A"	753	715	60.41	1.53	0.75	0.86
32	A"	670	636	5.86	0.08	0.75	0.86
33	A"	460	436	4.00	0.39	0.75	0.86
34	A"	415	394	0.12	0.03	0.75	0.86
35	A"	237	225	6.89	1.35	0.75	0.86
36	A"	122	116	4.35	2.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.036	-0.370
C3	-0.734	-1.727
C4	0.601	-2.147
C5	1.636	-1.209
C6	1.334	0.152
C7	-0.313	2.021
O8	-1.442	2.484
H9	0.573	2.689
H10	-2.062	-0.015
H11	-1.533	-2.462
H12	0.834	-3.207
H13	2.670	-1.539
H14	2.132	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4022	2.4164	2.7876	2.4205	1.3997	1.4793	2.3929	2.1906	2.1444	3.4018	3.8730	3.4051	2.1550
C2	1.4022		1.3908	2.4167	2.8009	2.4275	2.4973	2.8827	3.4564	1.0847	2.1505	3.3985	3.8860	3.4097
C3	2.4164	1.3908		1.3998	2.4259	2.7948	3.7715	4.2707	4.6059	2.1663	1.0852	2.1562	3.4090	3.8819
C4	2.7876	2.4167	1.3998		1.3964	2.4133	4.2669	5.0621	4.8365	3.4110	2.1570	1.0855	2.1560	3.4018
C5	2.4205	2.8009	2.4259	1.3964		1.3943	3.7725	4.8080	4.0409	3.8854	3.4072	2.1530	1.0850	2.1580
C6	1.3997	2.4275	2.7948	2.4133	1.3943		2.4913	3.6261	2.6490	3.4000	3.8800	3.3965	2.1546	1.0871
C7	1.4793	2.4973	3.7715	4.2669	3.7725	2.4913		1.2204	1.1102	2.6834	4.6456	5.3524	4.6442	2.6935
O8	2.3929	2.8827	4.2707	5.0621	4.8080	3.6261	1.2204		2.0255	2.5751	4.9472	6.1299	5.7526	3.9131
H9	2.1906	3.4564	4.6059	4.8365	4.0409	2.6490	1.1102	2.0255		3.7755	5.5651	5.9024	4.7195	2.3800
H10	2.1444	1.0847	2.1663	3.4110	3.8854	3.4000	2.6834	2.5751	3.7755		2.5033	4.3096	4.9704	4.2901
H11	3.4018	2.1505	1.0852	2.1570	3.4072	3.8800	4.6456	4.9472	5.5651	2.5033		2.4811	4.3025	4.9671
H12	3.8730	3.3985	2.1562	1.0855	2.1530	3.3965	5.3524	6.1299	5.9024	4.3096	2.4811		2.4807	4.2990
H13	3.4051	3.8860	3.4090	2.1560	1.0850	2.1546	4.6442	5.7526	4.7195	4.9704	4.3025	2.4807		2.4887
H14	2.1550	3.4097	3.8819	3.4018	2.1580	1.0871	2.6935	3.9131	2.3800	4.2901	4.9671	4.2990	2.4887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.799	C1	C2	H10	118.581
C1	C6	C5	120.065	C1	C6	H14	119.600
C1	C7	O8	124.561	C1	C7	H9	114.803
C2	C1	C6	120.073	C2	C1	C7	120.115
C2	C3	C4	119.999	C2	C3	H11	120.072
C3	C2	H10	121.620	C3	C4	C5	120.358
C3	C4	H12	119.826	C4	C3	H11	119.928
C4	C5	C6	119.706	C4	C5	H13	120.124
C5	C4	H12	119.816	C5	C6	H14	120.335
C6	C1	C7	119.812	C6	C5	H13	120.170
O8	C7	H9	120.636

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G*

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	0.044
2	C	-0.163
3	C	-0.150
4	C	-0.138
5	C	-0.151
6	C	-0.183
7	C	0.201
8	O	-0.401
9	H	0.117
10	H	0.184
11	H	0.161
12	H	0.160
13	H	0.159
14	H	0.160

	x	y	z	Total
	2.226	-2.343	0.000	3.232
CHELPG
AIM
ESP

	x	y	z
x	12.404	-1.111	0.000
y	-1.111	14.630	-0.000
z	0.000	-0.000	3.822

<r²>	261.867
(<r²>)^1/2	16.182

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)