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	-39.470984
Energy at 298.15K	-39.476791
HF Energy	-39.089466
Nuclear repulsion energy	63.695587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3550	38.70
2	A	3162	3055	36.14
3	A	3131	3025	10.76
4	A	3039	2937	31.36
5	A	1593	1539	4.33
6	A	1513	1462	6.84
7	A	1462	1413	4.08
8	A	1383	1336	14.15
9	A	1236	1194	49.69
10	A	1159	1120	10.82
11	A	970	937	48.00
12	A	826	798	31.75
13	A	521	504	24.28
14	A	300	290	1.42
15	A	3132	3026	40.23
16	A	1504	1453	14.41
17	A	1096	1059	1.41
18	A	890	860	27.37
19	A	370	358	203.53
20	A	265	256	5.42
21	A	182	176	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.370	0.000
C2	0.000	0.588	0.000
N3	-0.042	-0.742	0.000
O4	1.374	-1.266	0.000
H5	1.237	-2.246	0.000
H6	-2.179	0.664	0.000
H7	-1.390	2.020	0.899
H8	-1.390	2.020	-0.899
H9	0.971	1.116	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5384	2.4717	3.7728	4.4314	1.1084	1.1111	1.1111	2.3104
C2	1.5384		1.3312	2.3079	3.0921	2.1808	2.1889	2.1889	1.1055
N3	2.4717	1.3312		1.5095	1.9734	2.5592	3.2028	3.2028	2.1164
O4	3.7728	2.3079	1.5095		0.9894	4.0441	4.3873	4.3873	2.4156
H5	4.4314	3.0921	1.9734	0.9894		4.4877	5.0899	5.0899	3.3721
H6	1.1084	2.1808	2.5592	4.0441	4.4877		1.8079	1.8079	3.1831
H7	1.1111	2.1889	3.2028	4.3873	5.0899	1.8079		1.7978	2.6840
H8	1.1111	2.1889	3.2028	4.3873	5.0899	1.8079	1.7978		2.6840
H9	2.3104	1.1055	2.1164	2.4156	3.3721	3.1831	2.6840	2.6840

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	118.761	C1	C2	H9	120.941
C2	C1	H6	109.896	C2	C1	H7	110.369
C2	C1	H8	110.369	C2	N3	O4	108.509
N3	C2	H9	120.298	N3	O4	H5	102.313
H6	C1	H7	109.086	H6	C1	H8	109.086
H7	C1	H8	107.993

	hartrees
Energy at 0K	-39.471783
Energy at 298.15K
HF Energy	-39.089585
Nuclear repulsion energy	65.186286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3555	42.68
2	A'	3190	3083	21.95
3	A'	3173	3066	9.81
4	A'	3044	2941	28.10
5	A'	1608	1554	0.21
6	A'	1511	1460	12.99
7	A'	1453	1404	13.57
8	A'	1349	1303	0.36
9	A'	1285	1242	65.14
10	A'	1155	1116	19.36
11	A'	921	890	28.99
12	A'	805	778	51.14
13	A'	632	611	18.56
14	A'	294	284	3.08
15	A"	3129	3024	38.40
16	A"	1516	1465	17.03
17	A"	1092	1055	1.72
18	A"	851	822	19.76
19	A"	464	448	59.38
20	A"	381	368	137.72
21	A"	72i	69i	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.487	0.506	0.000
C2	0.000	0.906	0.000
N3	1.071	0.110	0.000
O4	0.650	-1.335	0.000
H5	1.521	-1.805	0.000
H6	-1.598	-0.592	0.000
H7	-1.989	0.928	0.898
H8	-1.989	0.928	-0.898
H9	0.281	1.972	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5399	2.5886	2.8209	3.7931	1.1044	1.1115	1.1115	2.2966
C2	1.5399		1.3341	2.3332	3.1080	2.1904	2.1823	2.1823	1.1025
N3	2.5886	1.3341		1.5053	1.9671	2.7597	3.2918	3.2918	2.0225
O4	2.8209	2.3332	1.5053		0.9893	2.3672	3.5900	3.5900	3.3275
H5	3.7931	3.1080	1.9671	0.9893		3.3457	4.5373	4.5373	3.9751
H6	1.1044	2.1904	2.7597	2.3672	3.3457		1.8082	1.8082	3.1790
H7	1.1115	2.1823	3.2918	3.5900	4.5373	1.8082		1.7962	2.6550
H8	1.1115	2.1823	3.2918	3.5900	4.5373	1.8082	1.7962		2.6550
H9	2.2966	1.1025	2.0225	3.3275	3.9751	3.1790	2.6550	2.6550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.353	C1	C2	H9	119.796
C2	C1	H6	110.786	C2	C1	H7	109.726
C2	C1	H8	109.726	C2	N3	O4	110.368
N3	C2	H9	111.850	N3	O4	H5	102.110
H6	C1	H7	109.374	H6	C1	H8	109.374
H7	C1	H8	107.798

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)