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	-43.242623
Energy at 298.15K	-43.251012
Nuclear repulsion energy	95.639373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3023	59.40
2	A'	3093	2961	22.31
3	A'	3058	2928	38.48
4	A'	3048	2919	43.45
5	A'	2970	2843	144.06
6	A'	1711	1639	125.05
7	A'	1513	1449	15.76
8	A'	1499	1435	3.84
9	A'	1463	1401	27.64
10	A'	1428	1367	8.40
11	A'	1405	1345	7.62
12	A'	1391	1332	14.73
13	A'	1303	1247	12.80
14	A'	1147	1098	12.51
15	A'	1079	1033	0.19
16	A'	983	941	4.14
17	A'	873	836	8.18
18	A'	683	654	13.28
19	A'	337	323	0.78
20	A'	163	156	11.33
21	A"	3161	3027	111.74
22	A"	3133	3000	0.12
23	A"	3089	2958	15.89
24	A"	1509	1445	11.84
25	A"	1295	1240	0.47
26	A"	1236	1183	0.96
27	A"	1133	1085	0.01
28	A"	931	892	0.28
29	A"	776	743	1.80
30	A"	674	645	12.97
31	A"	233	223	0.01
32	A"	163	156	3.55
33	A"	45	43	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	2.304	-0.347	0.000
H2	2.840	-1.309	0.000
H3	2.628	0.218	0.891
H4	2.628	0.218	-0.891
C5	0.773	-0.563	0.000
H6	0.470	-1.156	-0.879
H7	0.470	-1.156	0.879
C8	0.000	0.771	0.000
H9	0.269	1.388	0.879
H10	0.269	1.388	-0.879
C11	-1.515	0.606	0.000
H12	-2.107	1.551	0.000
O13	-2.105	-0.494	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1016	1.1037	1.1037	1.5456	2.1884	2.1884	2.5607	2.8153	2.8153	3.9354	4.8022	4.4111
H2	1.1016		1.7808	1.7808	2.1969	2.5321	2.5321	3.5203	3.8290	3.8290	4.7570	5.7146	5.0113
H3	1.1037	1.7808		1.7823	2.2007	3.1104	2.5580	2.8293	2.6336	3.1734	4.2548	4.9994	4.8682
H4	1.1037	1.7808	1.7823		2.2007	2.5580	3.1104	2.8293	3.1734	2.6336	4.2548	4.9994	4.8682
C5	1.5456	2.1969	2.2007	2.2007		1.1022	1.1022	1.5424	2.1993	2.1993	2.5695	3.5735	2.8791
H6	2.1884	2.5321	3.1104	2.5580	1.1022		1.7570	2.1692	3.0989	2.5520	2.7954	3.8395	2.7998
H7	2.1884	2.5321	2.5580	3.1104	1.1022	1.7570		2.1692	2.5520	3.0989	2.7954	3.8395	2.7998
C8	2.5607	3.5203	2.8293	2.8293	1.5424	2.1692	2.1692		1.1074	1.1074	1.5235	2.2472	2.4560
H9	2.8153	3.8290	2.6336	3.1734	2.1993	3.0989	2.5520	1.1074		1.7589	2.1364	2.5388	3.1545
H10	2.8153	3.8290	3.1734	2.6336	2.1993	2.5520	3.0989	1.1074	1.7589		2.1364	2.5388	3.1545
C11	3.9354	4.7570	4.2548	4.2548	2.5695	2.7954	2.7954	1.5235	2.1364	2.1364		1.1155	1.2489
H12	4.8022	5.7146	4.9994	4.9994	3.5735	3.8395	3.8395	2.2472	2.5388	2.5388	1.1155		2.0453
O13	4.4111	5.0113	4.8682	4.8682	2.8791	2.7998	2.7998	2.4560	3.1545	3.1545	1.2489	2.0453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.359	C1	C5	H7	110.359
C1	C5	C8	112.041	H2	C1	H3	107.711
H2	C1	H4	107.711	H2	C1	C5	111.063
H3	C1	H4	107.693	H3	C1	C5	111.245
H4	C1	C5	111.245	C5	C8	H9	111.135
C5	C8	H10	111.135	C5	C8	C11	113.876
H6	C5	H7	105.702	H6	C5	C8	109.085
H7	C5	C8	109.085	C8	C11	H12	115.895
C8	C11	O13	124.428	H9	C8	H10	105.153
H9	C8	C11	107.541	H10	C8	C11	107.541
H12	C11	O13	119.677

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B1B95/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	-0.413
2	H	0.171
3	H	0.121
4	H	0.121
5	C	-0.218
6	H	0.138
7	H	0.138
8	C	-0.143
9	H	0.138
10	H	0.138
11	C	-0.247
12	H	0.171
13	O	-0.114

	x	y	z	Total
	2.057	2.481	0.000	3.222
CHELPG
AIM
ESP

	x	y	z
x	7.440	0.164	0.000
y	0.164	6.533	0.000
z	0.000	0.000	4.987

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)