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	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-244.978049
Energy at 298.15K	-244.983625
HF Energy	-244.415169
Nuclear repulsion energy	153.575958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3129	3063
2	A'	2988	2924
3	A'	2982	2918
4	A'	2172	2126
5	A'	1591	1558
6	A'	1580	1546
7	A'	1514	1482
8	A'	1424	1394
9	A'	1195	1170
10	A'	1075	1053
11	A'	925	905
12	A'	896	877
13	A'	549	537
14	A'	373	365
15	A'	178	174
16	A"	3035	2971
17	A"	3008	2945
18	A"	1562	1529
19	A"	1273	1246
20	A"	1173	1148
21	A"	1068	1045
22	A"	421	412
23	A"	231	227
24	A"	89	87

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	-0.411	0.000
O2	-0.715	-0.646	0.000
C3	0.000	0.641	0.000
C4	1.445	0.325	0.000
N5	2.600	0.068	0.000
H6	-2.627	-1.407	0.000
H7	-2.494	0.145	0.897
H8	-2.494	0.145	-0.897
H9	-0.247	1.241	-0.894
H10	-0.247	1.241	0.894

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4776	2.4146	3.6924	4.7978	1.0946	1.1029	1.1029	2.6908	2.6908
O2	1.4776		1.4721	2.3679	3.3912	2.0578	2.1439	2.1439	2.1401	2.1401
C3	2.4146	1.4721		1.4790	2.6626	3.3307	2.6965	2.6965	1.1047	1.1047
C4	3.6924	2.3679	1.4790		1.1836	4.4246	4.0438	4.0438	2.1215	2.1215
N5	4.7978	3.3912	2.6626	1.1836		5.4312	5.1733	5.1733	3.2064	3.2064
H6	1.0946	2.0578	3.3307	4.4246	5.4312		1.7976	1.7976	3.6711	3.6711
H7	1.1029	2.1439	2.6965	4.0438	5.1733	1.7976		1.7946	3.0758	2.5004
H8	1.1029	2.1439	2.6965	4.0438	5.1733	1.7976	1.7946		2.5004	3.0758
H9	2.6908	2.1401	1.1047	2.1215	3.2064	3.6711	3.0758	2.5004		1.7877
H10	2.6908	2.1401	1.1047	2.1215	3.2064	3.6711	2.5004	3.0758	1.7877

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	O2	C3	109.884	O2	C1	H6	105.288
O2	C1	H7	111.537	O2	C1	H8	111.537
O2	C3	C4	106.715	O2	C3	H9	111.510
O2	C3	H10	111.510	C3	C4	N5	179.812
C4	C3	H9	109.534	C4	C3	H10	109.534
H6	C1	H7	109.770	H6	C1	H8	109.770
H7	C1	H8	108.886	H9	C3	H10	108.018

	hartrees
Energy at 0K	-244.981693
Energy at 298.15K	-244.987376
HF Energy	-244.418407
Nuclear repulsion energy	156.473191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3133	3066
2	A	3098	3032
3	A	3054	2989
4	A	2997	2934
5	A	2996	2932
6	A	2151	2105
7	A	1588	1555
8	A	1563	1530
9	A	1550	1517
10	A	1514	1482
11	A	1401	1371
12	A	1317	1289
13	A	1200	1174
14	A	1174	1149
15	A	1089	1066
16	A	1035	1013
17	A	873	854
18	A	857	839
19	A	589	576
20	A	410	402
21	A	381	373
22	A	259	254
23	A	187	183
24	A	122	119

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.812	0.148
O2	1.114	0.461	-0.459
C3	-0.081	0.967	0.227
C4	-1.259	0.071	0.046
N5	-2.167	-0.673	-0.114
H6	2.473	-1.089	-0.402
H7	0.808	-1.602	0.041
H8	1.804	-0.682	1.217
H9	-0.288	1.946	-0.223
H10	0.097	1.097	1.309

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4818	2.4271	2.9630	3.7469	1.0944	1.1009	1.1028	3.3450	2.6750
O2	1.4818		1.4677	2.4570	3.4888	2.0619	2.1446	2.1429	2.0555	2.1362
C3	2.4271	1.4677		1.4910	2.6752	3.3382	2.7248	2.6933	1.0972	1.1045
C4	2.9630	2.4570	1.4910		1.1847	3.9330	2.6589	3.3644	2.1289	2.1183
N5	3.7469	3.4888	2.6752	1.1847		4.6675	3.1211	4.1885	3.2253	3.2068
H6	1.0944	2.0619	3.3382	3.9330	4.6675		1.7972	1.7987	4.1063	3.6535
H7	1.1009	2.1446	2.7248	2.6589	3.1211	1.7972		1.7949	3.7227	3.0654
H8	1.1028	2.1429	2.6933	3.3644	4.1885	1.7987	1.7949		3.6548	2.4669
H9	3.3450	2.0555	1.0972	2.1289	3.2253	4.1063	3.7227	3.6548		1.7938
H10	2.6750	2.1362	1.1045	2.1183	3.2068	3.6535	3.0654	2.4669	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.750	O2	C1	H6	105.339
O2	C1	H7	111.422	O2	C1	H8	111.168
O2	C3	C4	112.289	O2	C3	H9	105.618
O2	C3	H10	111.517	C3	C4	N5	177.859
C4	C3	H9	109.746	C4	C3	H10	108.487
H6	C1	H7	109.898	H6	C1	H8	109.886
H7	C1	H8	109.075	H9	C3	H10	109.119

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)