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	-246.807092
Energy at 298.15K	-246.812607
HF Energy	-245.849288
Nuclear repulsion energy	156.578814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3167	3045
2	A'	3007	2892
3	A'	3000	2885
4	A'	2196	2111
5	A'	1535	1476
6	A'	1513	1454
7	A'	1490	1433
8	A'	1425	1370
9	A'	1237	1190
10	A'	1170	1125
11	A'	1009	970
12	A'	950	913
13	A'	538	518
14	A'	379	364
15	A'	177	170
16	A"	3066	2948
17	A"	3037	2920
18	A"	1495	1437
19	A"	1270	1221
20	A"	1193	1147
21	A"	1038	998
22	A"	356	343
23	A"	221	213
24	A"	75	72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.316	0.000
O2	-0.745	-0.605	0.000
C3	0.000	0.591	0.000
C4	1.435	0.252	0.000
N5	2.582	0.006	0.000
H6	-2.652	-1.278	0.000
H7	-2.423	0.254	0.897
H8	-2.423	0.254	-0.897
H9	-0.214	1.203	-0.892
H10	-0.214	1.203	0.892

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4189	2.3186	3.6139	4.7273	1.0919	1.1015	1.1015	2.6056	2.6056
O2	1.4189		1.4084	2.3420	3.3826	2.0224	2.0880	2.0880	2.0844	2.0844
C3	2.3186	1.4084		1.4743	2.6478	3.2438	2.6056	2.6056	1.1032	1.1032
C4	3.6139	2.3420	1.4743		1.1736	4.3637	3.9610	3.9610	2.1023	2.1023
N5	4.7273	3.3826	2.6478	1.1736		5.3893	5.0914	5.0914	3.1702	3.1702
H6	1.0919	2.0224	3.2438	4.3637	5.3893		1.7897	1.7897	3.5903	3.5903
H7	1.1015	2.0880	2.6056	3.9610	5.0914	1.7897		1.7932	2.9967	2.4040
H8	1.1015	2.0880	2.6056	3.9610	5.0914	1.7897	1.7932		2.4040	2.9967
H9	2.6056	2.0844	1.1032	2.1023	3.1702	3.5903	2.9967	2.4040		1.7850
H10	2.6056	2.0844	1.1032	2.1023	3.1702	3.5903	2.4040	2.9967	1.7850

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/6-311G**

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	110.189	O2	C1	H6	106.585
O2	C1	H7	111.255	O2	C1	H8	111.255
O2	C3	C4	108.649	O2	C3	H9	111.608
O2	C3	H10	111.608	C3	C4	N5	178.849
C4	C3	H9	108.441	C4	C3	H10	108.441
H6	C1	H7	109.360	H6	C1	H8	109.360
H7	C1	H8	108.976	H9	C3	H10	107.999

	hartrees
Energy at 0K	-246.809795
Energy at 298.15K	-246.815461
HF Energy	-245.850885
Nuclear repulsion energy	159.518470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3168	3046
2	A	3134	3014
3	A	3082	2964
4	A	3021	2905
5	A	3014	2898
6	A	2174	2091
7	A	1524	1466
8	A	1503	1445
9	A	1497	1439
10	A	1486	1428
11	A	1398	1345
12	A	1322	1271
13	A	1229	1182
14	A	1197	1151
15	A	1167	1122
16	A	1034	994
17	A	958	922
18	A	897	862
19	A	592	569
20	A	399	384
21	A	348	334
22	A	259	249
23	A	177	170
24	A	117	112

Atom	x (Å)	y (Å)	z (Å)
C1	1.539	-0.787	0.139
O2	1.092	0.431	-0.445
C3	-0.042	0.937	0.213
C4	-1.238	0.070	0.040
N5	-2.168	-0.634	-0.100
H6	2.454	-1.064	-0.388
H7	0.794	-1.587	0.023
H8	1.759	-0.651	1.210
H9	-0.256	1.918	-0.223
H10	0.134	1.060	1.294

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4226	2.3402	2.9078	3.7176	1.0919	1.0996	1.1014	3.2659	2.5924
O2	1.4226		1.4049	2.4065	3.4460	2.0235	2.0924	2.0868	2.0187	2.0832
C3	2.3402	1.4049		1.4874	2.6620	3.2552	2.6657	2.6002	1.0941	1.1028
C4	2.9078	2.4065	1.4874		1.1747	3.8858	2.6219	3.2975	2.1090	2.1062
N5	3.7176	3.4460	2.6620	1.1747		4.6505	3.1135	4.1399	3.1912	3.1800
H6	1.0919	2.0235	3.2552	3.8858	4.6505		1.7881	1.7908	4.0326	3.5677
H7	1.0996	2.0924	2.6657	2.6219	3.1135	1.7881		1.7937	3.6667	3.0100
H8	1.1014	2.0868	2.6002	3.2975	4.1399	1.7908	1.7937		3.5653	2.3618
H9	3.2659	2.0187	1.0941	2.1090	3.1912	4.0326	3.6667	3.5653		1.7861
H10	2.5924	2.0832	1.1028	2.1062	3.1800	3.5677	3.0100	2.3618	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.716	O2	C1	H6	106.428
O2	C1	H7	111.472	O2	C1	H8	110.900
O2	C3	C4	112.584	O2	C3	H9	107.103
O2	C3	H10	111.777	C3	C4	N5	178.800
C4	C3	H9	108.610	C4	C3	H10	107.889
H6	C1	H7	109.354	H6	C1	H8	109.470
H7	C1	H8	109.163	H9	C3	H10	108.782

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)