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	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-39.762600
Energy at 298.15K	-39.768534
HF Energy	-39.185976
Nuclear repulsion energy	65.207399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3600	71.76
2	A	3211	3049	17.14
3	A	3160	3000	13.50
4	A	3092	2935	23.03
5	A	1683	1598	0.65
6	A	1511	1435	8.94
7	A	1462	1388	1.06
8	A	1408	1337	33.43
9	A	1270	1206	49.70
10	A	1170	1111	5.04
11	A	1013	961	99.28
12	A	912	865	15.89
13	A	554	526	17.90
14	A	317	301	1.77
15	A	3178	3017	22.68
16	A	1503	1427	12.21
17	A	1084	1030	1.38
18	A	894	849	18.93
19	A	393	373	163.24
20	A	278	264	3.17
21	A	192	183	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.327	1.311	0.000
C2	0.000	0.574	0.000
N3	-0.004	-0.729	0.000
O4	1.349	-1.206	0.000
H5	1.211	-2.174	0.000
H6	-2.156	0.585	0.000
H7	-1.407	1.956	0.893
H8	-1.407	1.956	-0.893
H9	0.955	1.124	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5176	2.4312	3.6735	4.3111	1.1021	1.1051	1.1051	2.2890
C2	1.5176		1.3032	2.2334	3.0032	2.1558	2.1652	2.1652	1.1016
N3	2.4312	1.3032		1.4349	1.8881	2.5211	3.1588	3.1588	2.0864
O4	3.6735	2.2334	1.4349		0.9782	3.9359	4.2888	4.2888	2.3628
H5	4.3111	3.0032	1.8881	0.9782		4.3529	4.9713	4.9713	3.3080
H6	1.1021	2.1558	2.5211	3.9359	4.3529		1.8002	1.8002	3.1567
H7	1.1051	2.1652	3.1588	4.2888	4.9713	1.8002		1.7865	2.6584
H8	1.1051	2.1652	3.1588	4.2888	4.9713	1.8002	1.7865		2.6584
H9	2.2890	1.1016	2.0864	2.3628	3.3080	3.1567	2.6584	2.6584

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/CEP-31G*

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	N3	118.866	C1	C2	H9	121.011
C2	C1	H6	109.739	C2	C1	H7	110.304
C2	C1	H8	110.304	C2	N3	O4	109.219
N3	C2	H9	120.123	N3	O4	H5	101.281
H6	C1	H7	109.300	H6	C1	H8	109.300
H7	C1	H8	107.861

	hartrees
Energy at 0K	-39.763459
Energy at 298.15K
HF Energy	-39.185579
Nuclear repulsion energy	66.695460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3604	77.70
2	A'	3238	3075	8.36
3	A'	3215	3052	9.80
4	A'	3098	2941	17.87
5	A'	1701	1615	3.39
6	A'	1507	1430	15.48
7	A'	1437	1364	13.69
8	A'	1375	1305	35.77
9	A'	1337	1270	42.29
10	A'	1164	1105	8.61
11	A'	943	896	84.21
12	A'	918	871	29.21
13	A'	662	628	12.52
14	A'	311	295	1.94
15	A"	3179	3018	19.73
16	A"	1513	1436	14.15
17	A"	1078	1023	1.41
18	A"	858	814	22.40
19	A"	488	463	45.80
20	A"	391	371	106.15
21	A"	84i	80i	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.485	0.000
C2	0.000	0.878	0.000
N3	1.044	0.094	0.000
O4	0.651	-1.283	0.000
H5	1.523	-1.725	0.000
H6	-1.583	-0.607	0.000
H7	-1.964	0.908	0.892
H8	-1.964	0.908	-0.892
H9	0.281	1.939	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5195	2.5422	2.7592	3.7186	1.0985	1.1051	1.1051	2.2740
C2	1.5195		1.3057	2.2569	3.0157	2.1710	2.1572	2.1572	1.0971
N3	2.5422	1.3057		1.4324	1.8809	2.7195	3.2414	3.2414	1.9960
O4	2.7592	2.2569	1.4324		0.9780	2.3337	3.5259	3.5259	3.2427
H5	3.7186	3.0157	1.8809	0.9780		3.3011	4.4594	4.4594	3.8682
H6	1.0985	2.1710	2.7195	2.3337	3.3011		1.7995	1.7995	3.1555
H7	1.1051	2.1572	3.2414	3.5259	4.4594	1.7995		1.7847	2.6262
H8	1.1051	2.1572	3.2414	3.5259	4.4594	1.7995	1.7847		2.6262
H9	2.2740	1.0971	1.9960	3.2427	3.8682	3.1555	2.6262	2.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.110	C1	C2	H9	119.836
C2	C1	H6	111.025	C2	C1	H7	109.537
C2	C1	H8	109.537	C2	N3	O4	110.945
N3	C2	H9	112.054	N3	O4	H5	100.901
H6	C1	H7	109.492	H6	C1	H8	109.492
H7	C1	H8	107.694

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)