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	-345.715459
Energy at 298.15K
HF Energy	-345.715459
Nuclear repulsion energy	321.406230

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'	3190	3079	10.90	266.11	0.10	0.18
2	A'	3184	3073	13.81	75.89	0.16	0.27
3	A'	3173	3063	12.27	87.68	0.75	0.86
4	A'	3162	3052	1.13	83.54	0.69	0.82
5	A'	3151	3041	4.70	48.32	0.40	0.57
6	A'	2878	2778	117.31	149.38	0.29	0.45
7	A'	1749	1688	269.67	109.90	0.35	0.52
8	A'	1636	1579	33.54	95.58	0.56	0.71
9	A'	1621	1564	14.23	13.47	0.54	0.70
10	A'	1522	1469	0.98	1.02	0.58	0.73
11	A'	1487	1435	12.70	2.54	0.27	0.43
12	A'	1414	1365	4.62	2.21	0.28	0.44
13	A'	1361	1314	4.44	1.26	0.74	0.85
14	A'	1338	1291	18.35	0.95	0.34	0.50
15	A'	1222	1180	51.50	24.13	0.21	0.35
16	A'	1184	1142	26.18	11.07	0.11	0.19
17	A'	1181	1139	4.22	7.55	0.62	0.76
18	A'	1097	1059	4.36	0.82	0.09	0.16
19	A'	1042	1005	2.34	12.11	0.04	0.08
20	A'	1015	980	0.63	41.56	0.04	0.08
21	A'	835	806	32.09	14.98	0.06	0.11
22	A'	654	631	21.60	3.02	0.30	0.46
23	A'	618	597	0.76	4.18	0.75	0.86
24	A'	434	419	0.32	6.24	0.20	0.34
25	A'	206	199	7.92	0.56	0.42	0.59
26	A"	1029	993	1.39	1.29	0.75	0.86
27	A"	1017	982	0.21	0.15	0.75	0.86
28	A"	1002	967	0.00	0.09	0.75	0.86
29	A"	948	915	0.86	0.57	0.75	0.86
30	A"	871	841	0.01	0.28	0.75	0.86
31	A"	764	737	49.46	0.36	0.75	0.86
32	A"	702	677	23.87	0.00	0.75	0.86
33	A"	458	442	6.34	0.17	0.75	0.86
34	A"	410	395	0.10	0.00	0.75	0.86
35	A"	233	225	7.10	0.85	0.75	0.86
36	A"	115	111	4.40	1.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.044	-0.362
C3	-0.756	-1.718
C4	0.571	-2.151
C5	1.613	-1.228
C6	1.326	0.132
C7	-0.282	2.020
O8	-1.391	2.512
H9	0.621	2.666
H10	-2.064	0.001
H11	-1.561	-2.444
H12	0.791	-3.212
H13	2.641	-1.569
H14	2.129	0.863

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3994	2.4101	2.7807	2.4161	1.3969	1.4768	2.3886	2.1857	2.1415	3.3944	3.8645	3.3993	2.1486
C2	1.3994		1.3862	2.4100	2.7945	2.4207	2.5009	2.8949	3.4553	1.0832	2.1453	3.3898	3.8778	3.4004
C3	2.4101	1.3862		1.3962	2.4197	2.7855	3.7681	4.2774	4.5953	2.1598	1.0835	2.1512	3.4010	3.8708
C4	2.7807	2.4100	1.3962		1.3921	2.4046	4.2575	5.0592	4.8173	3.4022	2.1517	1.0838	2.1506	3.3925
C5	2.4161	2.7945	2.4197	1.3921		1.3900	3.7607	4.7975	4.0186	3.8775	3.3988	2.1477	1.0833	2.1535
C6	1.3969	2.4207	2.7855	2.4046	1.3900		2.4802	3.6125	2.6304	3.3931	3.8689	3.3867	2.1503	1.0854
C7	1.4768	2.5009	3.7681	4.2575	3.7607	2.4802		1.2136	1.1101	2.6936	4.6436	5.3413	4.6292	2.6739
O8	2.3886	2.8949	4.2774	5.0592	4.7975	3.6125	1.2136		2.0182	2.6001	4.9589	6.1262	5.7376	3.8871
H9	2.1857	3.4553	4.5953	4.8173	4.0186	2.6304	1.1101	2.0182		3.7836	5.5562	5.8807	4.6925	2.3505
H10	2.1415	1.0832	2.1598	3.4022	3.8775	3.3931	2.6936	2.6001	3.7836		2.4960	4.2985	4.9608	4.2807
H11	3.3944	2.1453	1.0835	2.1517	3.3988	3.8689	4.6436	4.9589	5.5562	2.4960		2.4741	4.2921	4.9542
H12	3.8645	3.3898	2.1512	1.0838	2.1477	3.3867	5.3413	6.1262	5.8807	4.2985	2.4741		2.4745	4.2889
H13	3.3993	3.8778	3.4010	2.1506	1.0833	2.1503	4.6292	5.7376	4.6925	4.9608	4.2921	2.4745		2.4854
H14	2.1486	3.4004	3.8708	3.3925	2.1535	1.0854	2.6739	3.8871	2.3505	4.2807	4.9542	4.2889	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.815	C1	C2	H10	118.671
C1	C6	C5	120.215	C1	C6	H14	119.374
C1	C7	O8	124.915	C1	C7	H9	114.578
C2	C1	C6	119.926	C2	C1	C7	120.775
C2	C3	C4	120.031	C2	C3	H11	120.109
C3	C2	H10	121.514	C3	C4	C5	120.404
C3	C4	H12	119.788	C4	C3	H11	119.860
C4	C5	C6	119.609	C4	C5	H13	120.122
C5	C4	H12	119.808	C5	C6	H14	120.411
C6	C1	C7	119.299	C6	C5	H13	120.269
O8	C7	H9	120.507

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.896
2	C	-0.603
3	C	-0.245
4	C	-0.231
5	C	-0.227
6	C	-0.642
7	C	0.143
8	O	-0.786
9	H	0.340
10	H	0.271
11	H	0.255
12	H	0.307
13	H	0.259
14	H	0.263

	x	y	z	Total
	2.287	-2.605	0.000	3.466
CHELPG
AIM
ESP

	x	y	z
x	14.242	-1.255	0.000
y	-1.255	17.108	0.000
z	0.000	0.000	7.350

<r²>	261.586
(<r²>)^1/2	16.174

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)