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 NH up	¹A^'
1	2	no	CS NH down	¹A^'

	hartrees
Energy at 0K	-133.519383
Energy at 298.15K	-133.524860
HF Energy	-133.072105
Nuclear repulsion energy	70.689145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3263	5.26
2	A'	3190	3020	10.45
3	A'	3081	2916	26.89
4	A'	3071	2907	36.33
5	A'	1775	1680	38.81
6	A'	1531	1449	8.60
7	A'	1488	1408	21.63
8	A'	1445	1368	10.01
9	A'	1318	1247	33.96
10	A'	1096	1037	24.36
11	A'	959	908	5.57
12	A'	497	471	17.77
13	A"	3143	2975	16.97
14	A"	1532	1450	8.77
15	A"	1150	1089	5.54
16	A"	1113	1054	15.58
17	A"	697	660	58.83
18	A"	183	173	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.633	0.000
C2	0.000	0.452	0.000
N3	1.247	0.181	0.000
H4	-0.547	-1.610	0.000
H5	-1.683	-0.548	0.885
H6	-1.683	-0.548	-0.885
H7	-0.395	1.482	0.000
H8	1.808	1.039	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5021	2.4264	1.0937	1.0978	1.0978	2.2103	3.3012
C2	1.5021		1.2764	2.1340	2.1487	2.1487	1.1022	1.9008
N3	2.4264	1.2764		2.5358	3.1467	3.1467	2.0943	1.0249
H4	1.0937	2.1340	2.5358		1.7887	1.7887	3.0955	3.5450
H5	1.0978	2.1487	3.1467	1.7887		1.7692	2.5619	3.9358
H6	1.0978	2.1487	3.1467	1.7887	1.7692		2.5619	3.9358
H7	2.2103	1.1022	2.0943	3.0955	2.5619	2.5619		2.2465
H8	3.3012	1.9008	1.0249	3.5450	3.9358	3.9358	2.2465

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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	N3	121.476	C1	C2	H7	115.288
C2	C1	H4	109.587	C2	C1	H5	110.509
C2	C1	H6	110.509	C2	N3	H8	110.906
N3	C2	H7	123.236	H4	C1	H5	109.415
H4	C1	H6	109.415	H5	C1	H6	107.369

	hartrees
Energy at 0K	-133.518441
Energy at 298.15K	-133.523891
HF Energy	-133.071059
Nuclear repulsion energy	70.612673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3226	9.55
2	A'	3165	2995	31.77
3	A'	3139	2972	18.16
4	A'	3072	2908	8.71
5	A'	1773	1678	39.16
6	A'	1537	1455	20.73
7	A'	1472	1393	23.06
8	A'	1453	1375	4.60
9	A'	1323	1252	52.52
10	A'	1098	1040	22.60
11	A'	943	893	2.09
12	A'	504	477	8.50
13	A"	3147	2978	12.83
14	A"	1525	1444	8.18
15	A"	1171	1108	47.25
16	A"	1111	1052	12.28
17	A"	700	663	10.89
18	A"	162	154	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.618	0.000
C2	0.000	0.485	0.000
N3	1.272	0.372	0.000
H4	-0.546	-1.604	0.000
H5	-1.672	-0.541	0.884
H6	-1.672	-0.541	-0.884
H7	-0.398	1.506	0.000
H8	1.536	-0.623	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5063	2.5024	1.0961	1.0974	1.0974	2.2148	2.5614
C2	1.5063		1.2772	2.1590	2.1514	2.1514	1.0957	1.8935
N3	2.5024	1.2772		2.6855	3.2067	3.2067	2.0185	1.0296
H4	1.0961	2.1590	2.6855		1.7827	1.7827	3.1131	2.3012
H5	1.0974	2.1514	3.2067	1.7827		1.7673	2.5676	3.3280
H6	1.0974	2.1514	3.2067	1.7827	1.7673		2.5676	3.3280
H7	2.2148	1.0957	2.0185	3.1131	2.5676	2.5676		2.8758
H8	2.5614	1.8935	1.0296	2.3012	3.3280	3.3280	2.8758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.864	C1	C2	H7	115.783
C2	C1	H4	111.131	C2	C1	H5	110.450
C2	C1	H6	110.450	C2	N3	H8	109.874
N3	C2	H7	116.352	H4	C1	H5	108.721
H4	C1	H6	108.721	H5	C1	H6	107.260

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)