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	-345.468874
Energy at 298.15K
HF Energy	-345.468874
Nuclear repulsion energy	321.658787

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'	3234	3234	9.59	296.44	0.10	0.17
2	A'	3229	3229	10.34	42.82	0.28	0.43
3	A'	3219	3219	6.50	82.64	0.72	0.84
4	A'	3205	3205	1.51	80.02	0.74	0.85
5	A'	3195	3195	4.56	53.12	0.29	0.45
6	A'	2928	2928	108.53	142.95	0.28	0.44
7	A'	1803	1803	289.08	112.57	0.35	0.52
8	A'	1674	1674	28.78	90.45	0.55	0.71
9	A'	1658	1658	13.58	14.73	0.52	0.68
10	A'	1525	1525	2.34	1.19	0.48	0.65
11	A'	1487	1487	11.49	2.08	0.27	0.43
12	A'	1412	1412	6.97	2.01	0.66	0.79
13	A'	1391	1391	7.95	0.62	0.58	0.73
14	A'	1321	1321	15.44	1.33	0.38	0.55
15	A'	1238	1238	56.80	31.69	0.18	0.31
16	A'	1176	1176	15.78	11.74	0.24	0.39
17	A'	1175	1175	4.13	4.89	0.51	0.67
18	A'	1100	1100	5.89	1.53	0.08	0.14
19	A'	1050	1050	3.30	21.63	0.04	0.07
20	A'	1013	1013	0.09	29.17	0.04	0.07
21	A'	843	843	31.83	12.88	0.07	0.13
22	A'	655	655	23.07	2.28	0.26	0.42
23	A'	617	617	0.36	3.97	0.75	0.86
24	A'	441	441	0.23	5.65	0.20	0.33
25	A'	210	210	8.31	0.73	0.40	0.57
26	A"	1038	1038	1.13	1.51	0.75	0.86
27	A"	1023	1023	0.09	0.16	0.75	0.86
28	A"	1012	1012	0.00	0.10	0.75	0.86
29	A"	953	953	1.09	0.56	0.75	0.86
30	A"	875	875	0.00	0.23	0.75	0.86
31	A"	770	770	43.75	0.31	0.75	0.86
32	A"	709	709	30.67	0.01	0.75	0.86
33	A"	470	470	7.03	0.15	0.75	0.86
34	A"	417	417	0.09	0.01	0.75	0.86
35	A"	238	238	7.62	0.83	0.75	0.86
36	A"	121	121	4.57	1.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.041	-0.362
C3	-0.750	-1.717
C4	0.578	-2.146
C5	1.617	-1.220
C6	1.326	0.139
C7	-0.290	2.018
O8	-1.401	2.496
H9	0.609	2.674
H10	-2.066	0.002
H11	-1.555	-2.448
H12	0.802	-3.210
H13	2.650	-1.560
H14	2.129	0.875

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3976	2.4074	2.7771	2.4133	1.3949	1.4760	2.3815	2.1897	2.1425	3.3954	3.8648	3.4003	2.1505
C2	1.3976		1.3863	2.4093	2.7939	2.4199	2.4951	2.8805	3.4550	1.0871	2.1484	3.3927	3.8810	3.4028
C3	2.4074	1.3863		1.3956	2.4190	2.7849	3.7630	4.2632	4.5964	2.1647	1.0873	2.1536	3.4038	3.8738
C4	2.7771	2.4093	1.3956		1.3916	2.4040	4.2530	5.0463	4.8199	3.4062	2.1545	1.0876	2.1533	3.3955
C5	2.4133	2.7939	2.4190	1.3916		1.3901	3.7583	4.7882	4.0231	3.8807	3.4017	2.1502	1.0870	2.1569
C6	1.3949	2.4199	2.7849	2.4040	1.3901		2.4786	3.6052	2.6350	3.3948	3.8721	3.3897	2.1536	1.0890
C7	1.4760	2.4951	3.7630	4.2530	3.7583	2.4786		1.2098	1.1128	2.6862	4.6411	5.3406	4.6308	2.6754
O8	2.3815	2.8805	4.2632	5.0463	4.7882	3.6052	1.2098		2.0176	2.5812	4.9462	6.1168	5.7329	3.8847
H9	2.1897	3.4550	4.5964	4.8199	4.0231	2.6350	1.1128	2.0176		3.7803	5.5600	5.8873	4.7005	2.3555
H10	2.1425	1.0871	2.1647	3.4062	3.8807	3.3948	2.6862	2.5812	3.7803		2.5023	4.3059	4.9678	4.2845
H11	3.3954	2.1484	1.0873	2.1545	3.4017	3.8721	4.6411	4.9462	5.5600	2.5023		2.4774	4.2980	4.9611
H12	3.8648	3.3927	2.1536	1.0876	2.1502	3.3897	5.3406	6.1168	5.8873	4.3059	2.4774		2.4777	4.2951
H13	3.4003	3.8810	3.4038	2.1533	1.0870	2.1536	4.6308	5.7329	4.7005	4.9678	4.2980	2.4777		2.4900
H14	2.1505	3.4028	3.8738	3.3955	2.1569	1.0890	2.6754	3.8847	2.3555	4.2845	4.9611	4.2951	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.715	C1	C2	H10	118.616
C1	C6	C5	120.117	C1	C6	H14	119.439
C1	C7	O8	124.633	C1	C7	H9	114.808
C2	C1	C6	120.130	C2	C1	C7	120.503
C2	C3	C4	120.014	C2	C3	H11	120.097
C3	C2	H10	121.669	C3	C4	C5	120.435
C3	C4	H12	119.768	C4	C3	H11	119.889
C4	C5	C6	119.589	C4	C5	H13	120.129
C5	C4	H12	119.796	C5	C6	H14	120.444
C6	C1	C7	119.368	C6	C5	H13	120.282
O8	C7	H9	120.559

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/daug-cc-pVDZ

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	3.939
2	C	0.154
3	C	-0.151
4	C	1.821
5	C	0.775
6	C	0.333
7	C	0.782
8	O	-0.549
9	H	-1.222
10	H	-1.251
11	H	-1.119
12	H	-1.147
13	H	-1.153
14	H	-1.212

	x	y	z	Total
	2.316	-2.524	0.000	3.426
CHELPG
AIM
ESP

	x	y	z
x	14.149	-1.199	0.000
y	-1.199	16.792	0.000
z	0.000	0.000	7.361

<r²>	260.966
(<r²>)^1/2	16.154

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)