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	-59.109498
Energy at 298.15K
HF Energy	-59.109498
Nuclear repulsion energy	159.628254

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'	3205	3095	7.63	140.37	0.23	0.38
2	A'	3193	3084	18.92	129.69	0.22	0.36
3	A'	3180	3071	21.07	50.00	0.75	0.86
4	A'	3166	3057	3.17	82.00	0.69	0.81
5	A'	3156	3048	0.90	20.09	0.70	0.83
6	A'	2917	2817	115.42	96.94	0.32	0.49
7	A'	1768	1707	293.27	110.56	0.31	0.48
8	A'	1648	1591	29.40	87.58	0.52	0.68
9	A'	1632	1576	14.57	11.46	0.55	0.71
10	A'	1511	1459	1.05	1.49	0.25	0.40
11	A'	1473	1423	11.37	1.65	0.21	0.35
12	A'	1414	1365	7.93	3.51	0.55	0.71
13	A'	1386	1338	6.68	1.40	0.75	0.86
14	A'	1319	1273	13.00	1.09	0.38	0.55
15	A'	1218	1176	66.31	25.67	0.23	0.37
16	A'	1174	1134	14.75	6.37	0.20	0.34
17	A'	1162	1122	0.89	4.66	0.73	0.85
18	A'	1091	1054	6.68	0.77	0.19	0.32
19	A'	1035	999	2.04	16.21	0.11	0.21
20	A'	995	961	0.06	24.89	0.11	0.20
21	A'	824	796	29.77	11.17	0.19	0.31
22	A'	639	617	24.48	3.81	0.44	0.61
23	A'	605	584	0.67	9.05	0.75	0.86
24	A'	429	414	0.25	7.30	0.40	0.57
25	A'	208	201	8.01	0.81	0.50	0.67
26	A"	1039	1004	6.88	0.09	0.75	0.86
27	A"	1022	987	2.44	0.05	0.75	0.86
28	A"	1017	982	0.47	0.11	0.75	0.86
29	A"	961	928	1.42	5.25	0.75	0.86
30	A"	890	860	0.00	9.65	0.75	0.86
31	A"	784	757	96.40	1.58	0.75	0.86
32	A"	687	664	21.39	0.34	0.75	0.86
33	A"	456	440	8.88	0.22	0.75	0.86
34	A"	413	399	0.15	0.00	0.75	0.86
35	A"	244	236	10.54	0.80	0.75	0.86
36	A"	127	122	4.71	1.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.066	-0.365
C3	-0.773	-1.747
C4	0.580	-2.187
C5	1.642	-1.247
C6	1.352	0.139
C7	-0.286	2.051
O8	-1.410	2.550
H9	0.624	2.704
H10	-2.096	0.001
H11	-1.585	-2.480
H12	0.802	-3.259
H13	2.680	-1.592
H14	2.164	0.874

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4252	2.4518	2.8272	2.4565	1.4223	1.4983	2.4227	2.2138	2.1747	3.4460	3.9217	3.4495	2.1834
C2	1.4252		1.4122	2.4551	2.8482	2.4705	2.5393	2.9358	3.5042	1.0927	2.1770	3.4442	3.9420	3.4595
C3	2.4518	1.4122		1.4223	2.4658	2.8408	3.8287	4.3439	4.6649	2.1918	1.0941	2.1833	3.4562	3.9357
C4	2.8272	2.4551	1.4223		1.4184	2.4506	4.3254	5.1381	4.8913	3.4561	2.1843	1.0945	2.1830	3.4464
C5	2.4565	2.8482	2.4658	1.4184		1.4158	3.8200	4.8716	4.0801	3.9406	3.4543	2.1798	1.0938	2.1841
C6	1.4223	2.4705	2.8408	2.4506	1.4158		2.5177	3.6666	2.6666	3.4508	3.9348	3.4416	2.1813	1.0949
C7	1.4983	2.5393	3.8287	4.3254	3.8200	2.5177		1.2300	1.1202	2.7351	4.7132	5.4199	4.6973	2.7175
O8	2.4227	2.9358	4.3439	5.1381	4.8716	3.6666	1.2300		2.0399	2.6404	5.0330	6.2159	5.8209	3.9471
H9	2.2138	3.5042	4.6649	4.8913	4.0801	2.6666	1.1202	2.0399		3.8352	5.6349	5.9654	4.7624	2.3915
H10	2.1747	1.0927	2.1918	3.4561	3.9406	3.4508	2.7351	2.6404	3.8352		2.5324	4.3615	5.0344	4.3482
H11	3.4460	2.1770	1.0941	2.1843	3.4543	3.9348	4.7132	5.0330	5.6349	2.5324		2.5111	4.3564	5.0297
H12	3.9217	3.4442	2.1833	1.0945	2.1798	3.4416	5.4199	6.2159	5.9654	4.3615	2.5111		2.5109	4.3510
H13	3.4495	3.9420	3.4562	2.1830	1.0938	2.1813	4.6973	5.8209	4.7624	5.0344	4.3564	2.5109		2.5191
H14	2.1834	3.4595	3.9357	3.4464	2.1841	1.0949	2.7175	3.9471	2.3915	4.3482	5.0297	4.3510	2.5191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.560	C1	C2	H10	118.872
C1	C6	C5	119.891	C1	C6	H14	119.748
C1	C7	O8	124.950	C1	C7	H9	114.671
C2	C1	C6	120.360	C2	C1	C7	120.563
C2	C3	C4	120.034	C2	C3	H11	120.063
C3	C2	H10	121.568	C3	C4	C5	120.463
C3	C4	H12	119.766	C4	C3	H11	119.903
C4	C5	C6	119.693	C4	C5	H13	120.126
C5	C4	H12	119.771	C5	C6	H14	120.361
C6	C1	C7	119.077	C6	C5	H13	120.181
O8	C7	H9	120.379

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-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	0.327
2	C	-0.092
3	C	-0.391
4	C	-0.264
5	C	-0.377
6	C	-0.272
7	C	-0.643
8	O	-0.071
9	H	0.188
10	H	0.356
11	H	0.304
12	H	0.295
13	H	0.306
14	H	0.332

	x	y	z	Total
	2.452	-2.694	0.000	3.643
CHELPG
AIM
ESP

	x	y	z
x	12.948	-1.335	0.000
y	-1.335	15.694	0.000
z	0.000	0.000	4.872

<r²>	210.048
(<r²>)^1/2	14.493

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)