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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.480147
Energy at 298.15K
HF Energy	-190.781374
Nuclear repulsion energy	103.005957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3112	4.09
2	A'	3238	3068	0.69
3	A'	3190	3023	2.86
4	A'	2961	2805	76.54
5	A'	1821	1725	181.03
6	A'	1701	1611	2.18
7	A'	1478	1400	8.35
8	A'	1417	1343	5.21
9	A'	1310	1241	2.24
10	A'	1185	1123	32.99
11	A'	928	879	18.53
12	A'	571	541	4.53
13	A'	317	300	9.91
14	A"	1051	996	3.54
15	A"	1041	987	15.35
16	A"	1004	951	28.98
17	A"	617	584	7.74
18	A"	162	154	4.69

Atom	x (Å)	y (Å)
C1	-0.152	-0.748
C2	0.000	0.725
C3	1.214	1.282
O4	-1.216	-1.322
H5	0.805	-1.308
H6	-0.914	1.308
H7	1.359	2.356
H8	2.110	0.669

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4809	2.4475	1.2091	1.1089	2.1928	3.4521	2.6689
C2	1.4809		1.3360	2.3812	2.1866	1.0842	2.1227	2.1103
C3	2.4475	1.3360		3.5625	2.6227	2.1284	1.0829	1.0856
O4	1.2091	2.3812	3.5625		2.0213	2.6475	4.4898	3.8763
H5	1.1089	2.1866	2.6227	2.0213		3.1304	3.7054	2.3686
H6	2.1928	1.0842	2.1284	2.6475	3.1304		2.5028	3.0905
H7	3.4521	2.1227	1.0829	4.4898	3.7054	2.5028		1.8464
H8	2.6689	2.1103	1.0856	3.8763	2.3686	3.0905	1.8464

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.566	C1	C2	H6	116.631
C2	C1	O4	124.245	C2	C1	H5	114.431
C2	C3	H7	122.352	C2	C3	H8	120.908
C3	C2	H6	122.803	O4	C1	H5	121.324
H7	C3	H8	116.740

	hartrees
Energy at 0K	-191.477917
Energy at 298.15K
HF Energy	-190.778178
Nuclear repulsion energy	104.656977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3123	1.45
2	A'	3228	3058	7.68
3	A'	3199	3031	2.61
4	A'	2986	2829	114.15
5	A'	1811	1716	88.64
6	A'	1697	1608	39.73
7	A'	1458	1381	27.88
8	A'	1449	1373	11.03
9	A'	1328	1259	1.83
10	A'	1079	1022	4.73
11	A'	945	895	54.90
12	A'	684	648	12.01
13	A'	290	275	6.86
14	A"	1052	997	7.84
15	A"	1039	985	24.40
16	A"	1014	961	10.38
17	A"	575	545	7.49
18	A"	167	158	6.48

Atom	x (Å)	y (Å)
C1	-0.891	-0.290
C2	0.000	0.903
C3	1.329	0.765
O4	-0.492	-1.433
H5	-1.976	-0.073
H6	-0.475	1.879
H7	1.996	1.618
H8	1.769	-0.226

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4898	2.4582	1.2106	1.1063	2.2088	3.4608	2.6609
C2	1.4898		1.3360	2.3878	2.2044	1.0849	2.1198	2.0986
C3	2.4582	1.3360		2.8542	3.4096	2.1199	1.0829	1.0841
O4	1.2106	2.3878	2.8542		2.0130	3.3121	3.9368	2.5629
H5	1.1063	2.2044	3.4096	2.0130		2.4627	4.3170	3.7481
H6	2.2088	1.0849	2.1199	3.3121	2.4627		2.4842	3.0763
H7	3.4608	2.1198	1.0829	3.9368	4.3170	2.4842		1.8579
H8	2.6609	2.0986	1.0841	2.5629	3.7481	3.0763	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.798	C1	C2	H6	117.296
C2	C1	O4	123.987	C2	C1	H5	115.435
C2	C3	H7	122.063	C2	C3	H8	119.896
C3	C2	H6	121.906	O4	C1	H5	120.578
H7	C3	H8	118.041

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)