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	-343.444137
Energy at 298.15K
HF Energy	-343.444137
Nuclear repulsion energy	323.266574

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'	3387	3057	5.63	121.33	0.14	0.25
2	A'	3373	3045	21.37	160.94	0.11	0.19
3	A'	3362	3034	23.80	67.94	0.75	0.86
4	A'	3347	3021	4.25	90.66	0.70	0.82
5	A'	3337	3012	6.00	42.32	0.49	0.65
6	A'	3133	2828	112.04	105.20	0.30	0.46
7	A'	2003	1807	329.46	75.37	0.33	0.50
8	A'	1806	1630	22.77	76.00	0.55	0.71
9	A'	1784	1610	9.07	7.15	0.65	0.78
10	A'	1661	1500	0.70	0.56	0.33	0.50
11	A'	1616	1459	12.22	0.64	0.25	0.40
12	A'	1551	1400	18.01	3.16	0.75	0.86
13	A'	1458	1316	17.15	1.79	0.58	0.74
14	A'	1354	1222	16.00	1.83	0.21	0.35
15	A'	1317	1189	45.15	20.42	0.28	0.44
16	A'	1284	1159	20.14	9.56	0.20	0.33
17	A'	1227	1107	6.67	8.77	0.71	0.83
18	A'	1176	1062	0.55	0.51	0.60	0.75
19	A'	1122	1013	0.65	6.98	0.11	0.21
20	A'	1090	984	0.47	28.31	0.10	0.19
21	A'	896	809	38.66	10.05	0.15	0.27
22	A'	707	638	33.78	2.29	0.35	0.52
23	A'	675	609	0.93	5.57	0.75	0.86
24	A'	473	427	0.08	4.15	0.32	0.49
25	A'	241	217	10.08	0.76	0.55	0.71
26	A"	1151	1039	0.02	8.62	0.75	0.86
27	A"	1133	1023	0.01	0.47	0.75	0.86
28	A"	1114	1005	0.13	0.07	0.75	0.86
29	A"	1051	949	2.57	0.33	0.75	0.86
30	A"	962	868	0.03	2.97	0.75	0.86
31	A"	840	758	57.82	0.85	0.75	0.86
32	A"	763	689	23.39	0.24	0.75	0.86
33	A"	507	458	5.97	0.23	0.75	0.86
34	A"	458	413	0.19	0.03	0.75	0.86
35	A"	252	227	10.02	1.91	0.75	0.86
36	A"	127	114	8.26	1.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.032	-0.366
C3	-0.738	-1.715
C4	0.586	-2.136
C5	1.616	-1.211
C6	1.321	0.143
C7	-0.306	2.020
O8	-1.406	2.477
H9	0.570	2.678
H10	-2.048	-0.018
H11	-1.532	-2.440
H12	0.813	-3.188
H13	2.640	-1.540
H14	2.117	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3919	2.3996	2.7673	2.4038	1.3875	1.4831	2.3698	2.1850	2.1306	3.3759	3.8431	3.3788	2.1384
C2	1.3919		1.3806	2.3981	2.7796	2.4066	2.4933	2.8668	3.4395	1.0743	2.1334	3.3710	3.8548	3.3819
C3	2.3996	1.3806		1.3895	2.4076	2.7726	3.7593	4.2442	4.5832	2.1437	1.0753	2.1384	3.3821	3.8496
C4	2.7673	2.3981	1.3895		1.3845	2.3939	4.2503	5.0241	4.8137	3.3801	2.1401	1.0758	2.1380	3.3710
C5	2.4038	2.7796	2.4076	1.3845		1.3854	3.7592	4.7674	4.0268	3.8537	3.3798	2.1342	1.0752	2.1376
C6	1.3875	2.4066	2.7726	2.3939	1.3854		2.4838	3.5887	2.6438	3.3726	3.8479	3.3689	2.1385	1.0771
C7	1.4831	2.4933	3.7593	4.2503	3.7592	2.4838		1.1905	1.0961	2.6809	4.6247	5.3261	4.6209	2.6836
O8	2.3698	2.8668	4.2442	5.0241	4.7674	3.5887	1.1905		1.9861	2.5761	4.9178	6.0830	5.7009	3.8731
H9	2.1850	3.4395	4.5832	4.8137	4.0268	2.6438	1.0961	1.9861		3.7583	5.5325	5.8705	4.6985	2.3814
H10	2.1306	1.0743	2.1437	3.3801	3.8537	3.3726	2.6809	2.5761	3.7583		2.4758	4.2695	4.9289	4.2587
H11	3.3759	2.1334	1.0753	2.1401	3.3798	3.8479	4.6247	4.9178	5.5325	2.4758		2.4610	4.2677	4.9249
H12	3.8431	3.3710	2.1384	1.0758	2.1342	3.3689	5.3261	6.0830	5.8705	4.2695	2.4610		2.4601	4.2598
H13	3.3788	3.8548	3.3821	2.1380	1.0752	2.1385	4.6209	5.7009	4.6985	4.9289	4.2677	2.4601		2.4638
H14	2.1384	3.3819	3.8496	3.3710	2.1376	1.0771	2.6836	3.8731	2.3814	4.2587	4.9249	4.2598	2.4638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.876	C1	C2	H10	118.955
C1	C6	C5	120.204	C1	C6	H14	119.842
C1	C7	O8	124.481	C1	C7	H9	114.986
C2	C1	C6	119.960	C2	C1	C7	120.249
C2	C3	C4	119.930	C2	C3	H11	120.093
C3	C2	H10	121.169	C3	C4	C5	120.430
C3	C4	H12	119.775	C4	C3	H11	119.976
C4	C5	C6	119.599	C4	C5	H13	120.211
C5	C4	H12	119.795	C5	C6	H14	119.953
C6	C1	C7	119.791	C6	C5	H13	120.190
O8	C7	H9	120.532

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/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	-0.146
2	C	-0.107
3	C	-0.158
4	C	-0.131
5	C	-0.158
6	C	-0.137
7	C	0.405
8	O	-0.507
9	H	0.104
10	H	0.193
11	H	0.160
12	H	0.160
13	H	0.159
14	H	0.162

	x	y	z	Total
	2.539	-2.361	0.000	3.467
CHELPG
AIM
ESP

	x	y	z
x	11.947	-0.942	0.000
y	-0.942	13.502	0.000
z	0.000	0.000	3.875

<r²>	258.983
(<r²>)^1/2	16.093

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)