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	-191.362320
Energy at 298.15K
HF Energy	-190.776176
Nuclear repulsion energy	102.297342

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'	3306	3142	3.72	61.67	0.57	0.73
2	A'	3243	3082	0.93	101.02	0.29	0.45
3	A'	3194	3036	2.76	74.18	0.11	0.20
4	A'	2945	2799	106.39	105.70	0.26	0.42
5	A'	1775	1687	125.74	46.10	0.43	0.60
6	A'	1679	1596	4.16	6.15	0.17	0.30
7	A'	1454	1382	11.05	3.51	0.69	0.82
8	A'	1393	1324	2.91	18.49	0.43	0.60
9	A'	1290	1226	5.81	5.41	0.31	0.47
10	A'	1173	1115	28.65	9.46	0.60	0.75
11	A'	926	880	16.08	1.12	0.09	0.16
12	A'	570	541	4.69	4.77	0.33	0.50
13	A'	313	298	8.73	0.38	0.36	0.52
14	A"	1040	989	9.24	1.55	0.75	0.86
15	A"	1021	971	15.16	3.46	0.75	0.86
16	A"	973	925	26.96	0.52	0.75	0.86
17	A"	613	583	8.59	3.59	0.75	0.86
18	A"	170	161	3.34	1.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.154	-0.748
C2	0.000	0.725
C3	1.228	1.285
O4	-1.230	-1.326
H5	0.815	-1.310
H6	-0.917	1.323
H7	1.372	2.368
H8	2.125	0.656

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4811	2.4582	1.2212	1.1207	2.2071	3.4697	2.6772
C2	1.4811		1.3496	2.3916	2.1926	1.0947	2.1405	2.1265
C3	2.4582	1.3496		3.5858	2.6278	2.1453	1.0929	1.0957
O4	1.2212	2.3916	3.5858		2.0452	2.6677	4.5185	3.8969
H5	1.1207	2.1926	2.6278	2.0452		3.1521	3.7204	2.3628
H6	2.2071	1.0947	2.1453	2.6677	3.1521		2.5160	3.1145
H7	3.4697	2.1405	1.0929	4.5185	3.7204	2.5160		1.8706
H8	2.6772	2.1265	1.0957	3.8969	2.3628	3.1145	1.8706

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVDZ

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	120.476	C1	C2	H6	117.146
C2	C1	O4	124.228	C2	C1	H5	114.146
C2	C3	H7	122.066	C2	C3	H8	120.474
C3	C2	H6	122.379	O4	C1	H5	121.626
H7	C3	H8	117.460

	hartrees
Energy at 0K	-191.360187
Energy at 298.15K
HF Energy	-190.773742
Nuclear repulsion energy	103.960660

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'	3317	3153	1.27	53.17	0.64	0.78
2	A'	3233	3073	8.51	117.96	0.24	0.39
3	A'	3203	3044	2.43	58.66	0.13	0.23
4	A'	2982	2834	149.59	172.37	0.30	0.46
5	A'	1770	1682	66.13	10.24	0.48	0.65
6	A'	1686	1602	34.74	27.80	0.22	0.36
7	A'	1440	1368	30.45	8.69	0.70	0.82
8	A'	1428	1358	6.02	8.03	0.24	0.38
9	A'	1306	1241	1.60	12.24	0.41	0.59
10	A'	1064	1011	3.66	4.17	0.74	0.85
11	A'	954	906	53.32	3.00	0.16	0.28
12	A'	679	645	9.92	1.08	0.54	0.70
13	A'	293	278	6.75	2.45	0.47	0.64
14	A"	1035	983	18.36	4.99	0.75	0.86
15	A"	1028	977	11.64	2.54	0.75	0.86
16	A"	984	936	14.63	0.49	0.75	0.86
17	A"	569	541	8.64	5.94	0.75	0.86
18	A"	180	171	5.56	0.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.898	-0.284
C2	0.000	0.908
C3	1.341	0.759
O4	-0.499	-1.439
H5	-1.991	-0.056
H6	-0.466	1.898
H7	2.016	1.619
H8	1.771	-0.247

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4916	2.4697	1.2222	1.1172	2.2244	3.4798	2.6686
C2	1.4916		1.3491	2.3989	2.2122	1.0951	2.1379	2.1138
C3	2.4697	1.3491		2.8665	3.4306	2.1362	1.0928	1.0942
O4	1.2222	2.3989	2.8665		2.0349	3.3376	3.9589	2.5635
H5	1.1172	2.2122	3.4306	2.0349		2.4790	4.3433	3.7669
H6	2.2244	1.0951	2.1362	3.3376	2.4790		2.4981	3.0994
H7	3.4798	2.1379	1.0928	3.9589	4.3433	2.4981		1.8815
H8	2.6686	2.1138	1.0942	2.5635	3.7669	3.0994	1.8815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.690	C1	C2	H6	117.808
C2	C1	O4	123.951	C2	C1	H5	115.229
C2	C3	H7	121.856	C2	C3	H8	119.437
C3	C2	H6	121.501	O4	C1	H5	120.820
H7	C3	H8	118.707

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)