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	-208.562230
Energy at 298.15K	-208.568239
HF Energy	-207.894075
Nuclear repulsion energy	116.929776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3667	62.90
2	A	3219	3030	16.75
3	A	3196	3009	8.08
4	A	3108	2926	18.75
5	A	1762	1659	2.39
6	A	1544	1454	5.61
7	A	1487	1400	5.02
8	A	1445	1360	22.37
9	A	1315	1238	61.56
10	A	1184	1114	4.56
11	A	1038	977	96.01
12	A	932	877	14.70
13	A	570	537	15.10
14	A	328	308	1.73
15	A	3178	2992	19.51
16	A	1537	1447	6.36
17	A	1110	1045	1.04
18	A	923	868	8.78
19	A	393	370	142.43
20	A	285	268	3.44
21	A	193	181	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	1.306	0.000
C2	0.000	0.565	0.000
N3	-0.004	-0.717	0.000
O4	1.324	-1.206	0.000
H5	1.188	-2.160	0.000
H6	-2.130	0.600	0.000
H7	-1.379	1.946	0.881
H8	-1.379	1.946	-0.881
H9	0.940	1.113	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4972	2.4029	3.6333	4.2668	1.0883	1.0915	1.0915	2.2497
C2	1.4972		1.2821	2.2113	2.9725	2.1303	2.1410	2.1410	1.0882
N3	2.4029	1.2821		1.4156	1.8716	2.5011	3.1236	3.1236	2.0592
O4	3.6333	2.2113	1.4156		0.9636	3.8982	4.2446	4.2446	2.3501
H5	4.2668	2.9725	1.8716	0.9636		4.3162	4.9215	4.9215	3.2818
H6	1.0883	2.1303	2.5011	3.8982	4.3162		1.7747	1.7747	3.1127
H7	1.0915	2.1410	3.1236	4.2446	4.9215	1.7747		1.7613	2.6169
H8	1.0915	2.1410	3.1236	4.2446	4.9215	1.7747	1.7613		2.6169
H9	2.2497	1.0882	2.0592	2.3501	3.2818	3.1127	2.6169	2.6169

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31G**

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	119.466	C1	C2	H9	120.128
C2	C1	H6	109.960	C2	C1	H7	110.617
C2	C1	H8	110.617	C2	N3	O4	110.010
N3	C2	H9	120.407	N3	O4	H5	102.068
H6	C1	H7	109.006	H6	C1	H8	109.006
H7	C1	H8	107.576

	hartrees
Energy at 0K	-208.561531
Energy at 298.15K
HF Energy	-207.892797
Nuclear repulsion energy	119.463588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3671	64.43
2	A'	3253	3063	9.11
3	A'	3235	3046	9.04
4	A'	3115	2932	14.76
5	A'	1773	1669	6.37
6	A'	1540	1450	9.21
7	A'	1462	1376	10.06
8	A'	1408	1326	26.88
9	A'	1372	1292	54.25
10	A'	1179	1110	9.95
11	A'	961	904	85.97
12	A'	932	878	18.34
13	A'	678	638	13.61
14	A'	322	303	1.50
15	A"	3180	2993	17.17
16	A"	1547	1456	7.74
17	A"	1099	1035	0.79
18	A"	880	829	9.41
19	A"	489	461	37.77
20	A"	377	354	96.87
21	A"	76i	72i	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.481	0.000
C2	0.000	0.866	0.000
N3	1.027	0.095	0.000
O4	0.650	-1.270	0.000
H5	1.508	-1.707	0.000
H6	-1.570	-0.597	0.000
H7	-1.944	0.897	0.880
H8	-1.944	0.897	-0.880
H9	0.259	1.919	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5002	2.5071	2.7340	3.6795	1.0851	1.0914	1.0914	2.2340
C2	1.5002		1.2846	2.2327	2.9828	2.1464	2.1338	2.1338	1.0847
N3	2.5071	1.2846		1.4160	1.8652	2.6879	3.2006	3.2006	1.9795
O4	2.7340	2.2327	1.4160		0.9633	2.3195	3.4923	3.4923	3.2131
H5	3.6795	2.9828	1.8652	0.9633		3.2721	4.4127	4.4127	3.8357
H6	1.0851	2.1464	2.6879	2.3195	3.2721		1.7742	1.7742	3.1114
H7	1.0914	2.1338	3.2006	3.4923	4.4127	1.7742		1.7600	2.5831
H8	1.0914	2.1338	3.2006	3.4923	4.4127	1.7742	1.7600		2.5831
H9	2.2340	1.0847	1.9795	3.2131	3.8357	3.1114	2.5831	2.5831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.224	C1	C2	H9	118.710
C2	C1	H6	111.229	C2	C1	H7	109.834
C2	C1	H8	109.834	C2	N3	O4	111.443
N3	C2	H9	113.066	N3	O4	H5	101.546
H6	C1	H7	109.197	H6	C1	H8	109.197
H7	C1	H8	107.467

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)