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	-345.723355
Energy at 298.15K
HF Energy	-345.723355
Nuclear repulsion energy	321.425529

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'	3192	3192	11.05	255.71	0.10	0.19
2	A'	3186	3186	15.11	82.93	0.15	0.27
3	A'	3175	3175	13.28	86.52	0.75	0.86
4	A'	3164	3164	1.29	83.66	0.70	0.82
5	A'	3153	3153	4.96	47.39	0.41	0.58
6	A'	2878	2878	122.09	144.65	0.28	0.44
7	A'	1754	1754	255.98	90.10	0.35	0.52
8	A'	1638	1638	32.47	87.19	0.53	0.69
9	A'	1622	1622	14.10	11.59	0.52	0.69
10	A'	1523	1523	0.79	1.16	0.42	0.59
11	A'	1488	1488	12.89	2.24	0.26	0.41
12	A'	1417	1417	5.14	2.48	0.37	0.54
13	A'	1362	1362	4.44	1.14	0.75	0.86
14	A'	1339	1339	18.05	1.18	0.43	0.60
15	A'	1223	1223	51.45	22.74	0.24	0.39
16	A'	1185	1185	25.01	9.40	0.12	0.21
17	A'	1182	1182	4.49	7.58	0.62	0.77
18	A'	1098	1098	4.58	0.68	0.14	0.24
19	A'	1043	1043	2.21	10.49	0.06	0.11
20	A'	1016	1016	0.65	36.52	0.06	0.11
21	A'	836	836	32.06	12.93	0.09	0.16
22	A'	655	655	21.80	3.37	0.34	0.51
23	A'	619	619	0.76	5.15	0.75	0.86
24	A'	435	435	0.32	6.16	0.28	0.43
25	A'	207	207	7.83	0.62	0.50	0.67
26	A"	1031	1031	1.20	2.53	0.75	0.86
27	A"	1016	1016	0.16	0.29	0.75	0.86
28	A"	1000	1000	0.02	0.17	0.75	0.86
29	A"	947	947	0.96	0.20	0.75	0.86
30	A"	870	870	0.02	0.07	0.75	0.86
31	A"	765	765	45.63	0.09	0.75	0.86
32	A"	705	705	26.97	0.02	0.75	0.86
33	A"	460	460	6.17	0.17	0.75	0.86
34	A"	412	412	0.08	0.02	0.75	0.86
35	A"	235	235	7.04	0.85	0.75	0.86
36	A"	116	116	4.09	1.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.043	-0.362
C3	-0.755	-1.718
C4	0.572	-2.150
C5	1.614	-1.227
C6	1.327	0.133
C7	-0.284	2.021
O8	-1.393	2.510
H9	0.619	2.667
H10	-2.064	0.001
H11	-1.559	-2.444
H12	0.793	-3.211
H13	2.643	-1.567
H14	2.128	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3994	2.4103	2.7808	2.4161	1.3969	1.4771	2.3877	2.1858	2.1412	3.3947	3.8647	3.3995	2.1486
C2	1.3994		1.3863	2.4101	2.7946	2.4208	2.5004	2.8932	3.4551	1.0834	2.1455	3.3900	3.8780	3.4005
C3	2.4103	1.3863		1.3963	2.4198	2.7857	3.7681	4.2758	4.5955	2.1604	1.0836	2.1513	3.4013	3.8711
C4	2.7808	2.4101	1.3963		1.3922	2.4047	4.2578	5.0579	4.8179	3.4027	2.1519	1.0839	2.1508	3.3929
C5	2.4161	2.7946	2.4198	1.3922		1.3900	3.7614	4.7967	4.0194	3.8776	3.3991	2.1479	1.0834	2.1539
C6	1.3969	2.4208	2.7857	2.4047	1.3900		2.4810	3.6120	2.6312	3.3930	3.8693	3.3869	2.1505	1.0855
C7	1.4771	2.5004	3.7681	4.2578	3.7614	2.4810		1.2125	1.1104	2.6921	4.6435	5.3417	4.6302	2.6748
O8	2.3877	2.8932	4.2758	5.0579	4.7967	3.6120	1.2125		2.0180	2.5972	4.9572	6.1251	5.7371	3.8869
H9	2.1858	3.4551	4.5955	4.8179	4.0194	2.6312	1.1104	2.0180		3.7823	5.5564	5.8815	4.6937	2.3513
H10	2.1412	1.0834	2.1604	3.4027	3.8776	3.3930	2.6921	2.5972	3.7823		2.4969	4.2992	4.9611	4.2804
H11	3.3947	2.1455	1.0836	2.1519	3.3991	3.8693	4.6435	4.9572	5.5564	2.4969		2.4744	4.2925	4.9548
H12	3.8647	3.3900	2.1513	1.0839	2.1479	3.3869	5.3417	6.1251	5.8815	4.2992	2.4744		2.4746	4.2894
H13	3.3995	3.8780	3.4013	2.1508	1.0834	2.1505	4.6302	5.7371	4.6937	4.9611	4.2925	2.4746		2.4861
H14	2.1486	3.4005	3.8711	3.3929	2.1539	1.0855	2.6748	3.8869	2.3513	4.2804	4.9548	4.2894	2.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.819	C1	C2	H10	118.628
C1	C6	C5	120.212	C1	C6	H14	119.355
C1	C7	O8	124.891	C1	C7	H9	114.551
C2	C1	C6	119.929	C2	C1	C7	120.725
C2	C3	C4	120.024	C2	C3	H11	120.111
C3	C2	H10	121.553	C3	C4	C5	120.408
C3	C4	H12	119.788	C4	C3	H11	119.865
C4	C5	C6	119.608	C4	C5	H13	120.120
C5	C4	H12	119.804	C5	C6	H14	120.433
C6	C1	C7	119.346	C6	C5	H13	120.272
O8	C7	H9	120.558

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/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

Number	Element	Mulliken
1	C	0.027
2	C	-0.091
3	C	-0.057
4	C	-0.062
5	C	-0.075
6	C	-0.074
7	C	0.165
8	O	-0.278
9	H	0.022
10	H	0.091
11	H	0.088
12	H	0.086
13	H	0.086
14	H	0.072

	x	y	z	Total
	2.253	-2.563	0.000	3.412
CHELPG
AIM
ESP

	x	y	z
x	13.760	-1.204	0.000
y	-1.204	16.485	0.000
z	0.000	0.000	6.620

<r²>	261.400
(<r²>)^1/2	16.168

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)