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	-191.768113
Energy at 298.15K
HF Energy	-191.539068
Nuclear repulsion energy	103.170473

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'	3275	3275	3.97	57.98	0.54	0.70
2	A'	3222	3222	1.25	90.01	0.31	0.47
3	A'	3179	3179	3.49	65.04	0.10	0.19
4	A'	2913	2913	92.15	80.80	0.28	0.44
5	A'	1786	1786	185.15	55.46	0.36	0.53
6	A'	1683	1683	2.32	19.22	0.18	0.30
7	A'	1468	1468	9.78	5.34	0.52	0.68
8	A'	1407	1407	5.88	21.29	0.42	0.59
9	A'	1303	1303	2.78	7.05	0.32	0.49
10	A'	1179	1179	34.63	11.24	0.64	0.78
11	A'	927	927	19.12	1.18	0.07	0.13
12	A'	572	572	4.81	5.11	0.29	0.45
13	A'	317	317	9.31	0.78	0.37	0.54
14	A"	1055	1055	6.90	1.50	0.75	0.86
15	A"	1037	1037	9.28	3.05	0.75	0.86
16	A"	1001	1001	28.80	0.43	0.75	0.86
17	A"	622	622	6.78	2.95	0.75	0.86
18	A"	173	173	3.83	1.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.743
C2	0.000	0.721
C3	1.212	1.280
O4	-1.215	-1.322
H5	0.810	-1.298
H6	-0.913	1.305
H7	1.357	2.352
H8	2.105	0.665

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4717	2.4395	1.2105	1.1108	2.1844	3.4429	2.6605
C2	1.4717		1.3345	2.3771	2.1754	1.0836	2.1215	2.1062
C3	2.4395	1.3345		3.5580	2.6088	2.1249	1.0816	1.0846
O4	1.2105	2.3771	3.5580		2.0251	2.6442	4.4847	3.8696
H5	1.1108	2.1754	2.6088	2.0251		3.1213	3.6903	2.3519
H6	2.1844	1.0836	2.1249	2.6442	3.1213		2.4999	3.0854
H7	3.4429	2.1215	1.0816	4.4847	3.6903	2.4999		1.8450
H8	2.6605	2.1062	1.0846	3.8696	2.3519	3.0854	1.8450

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/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	120.680	C1	C2	H6	116.667
C2	C1	O4	124.527	C2	C1	H5	114.053
C2	C3	H7	122.476	C2	C3	H8	120.725
C3	C2	H6	122.653	O4	C1	H5	121.421
H7	C3	H8	116.799

	hartrees
Energy at 0K	-191.765501
Energy at 298.15K
HF Energy	-191.536169
Nuclear repulsion energy	104.757968

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'	3287	3287	1.40	48.30	0.63	0.78
2	A'	3212	3212	9.17	110.32	0.24	0.38
3	A'	3187	3187	3.22	50.37	0.14	0.25
4	A'	2942	2942	134.64	135.09	0.32	0.48
5	A'	1784	1784	82.12	11.15	0.44	0.61
6	A'	1673	1673	58.22	39.96	0.20	0.34
7	A'	1447	1447	30.74	8.95	0.74	0.85
8	A'	1440	1440	10.94	8.29	0.21	0.35
9	A'	1323	1323	2.17	15.33	0.42	0.59
10	A'	1074	1074	4.66	4.55	0.73	0.84
11	A'	944	944	56.78	4.36	0.15	0.27
12	A'	683	683	10.83	0.71	0.68	0.81
13	A'	287	287	6.78	2.75	0.43	0.60
14	A"	1053	1053	9.47	5.95	0.75	0.86
15	A"	1043	1043	17.28	1.22	0.75	0.86
16	A"	1013	1013	12.55	0.15	0.75	0.86
17	A"	573	573	6.47	4.69	0.75	0.86
18	A"	179	179	5.78	0.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.887	-0.288
C2	0.000	0.899
C3	1.328	0.768
O4	-0.495	-1.435
H5	-1.972	-0.063
H6	-0.477	1.872
H7	1.992	1.621
H8	1.769	-0.222

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4817	2.4536	1.2119	1.1079	2.1992	3.4548	2.6568
C2	1.4817		1.3344	2.3855	2.1936	1.0841	2.1193	2.0941
C3	2.4536	1.3344		2.8590	3.4025	2.1160	1.0816	1.0832
O4	1.2119	2.3855	2.8590		2.0158	3.3074	3.9403	2.5685
H5	1.1079	2.1936	3.4025	2.0158		2.4454	4.3069	3.7441
H6	2.1992	1.0841	2.1160	3.3074	2.4454		2.4818	3.0707
H7	3.4548	2.1193	1.0816	3.9403	4.3069	2.4818		1.8563
H8	2.6568	2.0941	1.0832	2.5685	3.7441	3.0707	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.129	C1	C2	H6	117.147
C2	C1	O4	124.358	C2	C1	H5	115.032
C2	C3	H7	122.260	C2	C3	H8	119.669
C3	C2	H6	121.723	O4	C1	H5	120.610
H7	C3	H8	118.071

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)