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	-246.543658
Energy at 298.15K	-246.549258
HF Energy	-245.790252
Nuclear repulsion energy	157.070626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3024	16.47
2	A'	3069	2880	41.96
3	A'	3060	2871	15.92
4	A'	2467	2315	0.50
5	A'	1578	1480	2.62
6	A'	1561	1464	8.19
7	A'	1532	1438	0.24
8	A'	1462	1372	42.41
9	A'	1272	1194	67.88
10	A'	1209	1134	97.02
11	A'	1038	974	31.23
12	A'	986	925	10.71
13	A'	555	520	1.30
14	A'	391	366	2.48
15	A'	182	171	2.45
16	A"	3131	2938	43.44
17	A"	3097	2906	27.67
18	A"	1551	1455	8.05
19	A"	1300	1220	3.23
20	A"	1215	1140	3.64
21	A"	1069	1003	2.22
22	A"	374	350	2.21
23	A"	229	215	5.06
24	A"	88	83	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.130	-0.349	0.000
O2	-0.736	-0.603	0.000
C3	0.000	0.595	0.000
C4	1.434	0.263	0.000
N5	2.569	0.037	0.000
H6	-2.621	-1.321	0.000
H7	-2.433	0.212	0.894
H8	-2.433	0.212	-0.894
H9	-0.219	1.206	-0.888
H10	-0.219	1.206	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4174	2.3296	3.6158	4.7148	1.0896	1.0981	1.0981	2.6186	2.6186
O2	1.4174		1.4061	2.3358	3.3661	2.0172	2.0844	2.0844	2.0805	2.0805
C3	2.3296	1.4061		1.4719	2.6290	3.2466	2.6198	2.6198	1.0999	1.0999
C4	3.6158	2.3358	1.4719		1.1573	4.3529	3.9689	3.9689	2.1000	2.1000
N5	4.7148	3.3661	2.6290	1.1573		5.3645	5.0840	5.0840	3.1507	3.1507
H6	1.0896	2.0172	3.2466	4.3529	5.3645		1.7853	1.7853	3.5977	3.5977
H7	1.0981	2.0844	2.6198	3.9689	5.0840	1.7853		1.7883	3.0108	2.4264
H8	1.0981	2.0844	2.6198	3.9689	5.0840	1.7853	1.7883		2.4264	3.0108
H9	2.6186	2.0805	1.0999	2.1000	3.1507	3.5977	3.0108	2.4264		1.7767
H10	2.6186	2.0805	1.0999	2.1000	3.1507	3.5977	2.4264	3.0108	1.7767

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/6-31G*

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	111.186	O2	C1	H6	106.413
O2	C1	H7	111.284	O2	C1	H8	111.284
O2	C3	C4	108.483	O2	C3	H9	111.656
O2	C3	H10	111.656	C3	C4	N5	178.177
C4	C3	H9	108.614	C4	C3	H10	108.614
H6	C1	H7	109.387	H6	C1	H8	109.387
H7	C1	H8	109.032	H9	C3	H10	107.734

	hartrees
Energy at 0K	-246.546193
Energy at 298.15K	-246.551917
HF Energy	-245.792180
Nuclear repulsion energy	159.981624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3026	17.21
2	A	3182	2986	5.02
3	A	3147	2953	33.53
4	A	3081	2891	26.70
5	A	3077	2887	26.80
6	A	2451	2300	0.75
7	A	1568	1472	9.75
8	A	1554	1458	7.85
9	A	1547	1452	2.21
10	A	1532	1437	0.37
11	A	1435	1346	18.01
12	A	1351	1268	7.61
13	A	1264	1186	69.84
14	A	1220	1145	19.89
15	A	1205	1131	56.90
16	A	1068	1002	7.25
17	A	987	926	31.90
18	A	933	876	21.73
19	A	611	573	2.19
20	A	407	382	3.17
21	A	365	343	1.36
22	A	263	246	12.13
23	A	181	170	4.27
24	A	122	114	9.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	-0.776	0.138
O2	1.081	0.433	-0.439
C3	-0.057	0.933	0.211
C4	-1.240	0.056	0.034
N5	-2.158	-0.637	-0.096
H6	2.460	-1.039	-0.409
H7	0.820	-1.583	0.036
H8	1.796	-0.636	1.200
H9	-0.275	1.909	-0.228
H10	0.113	1.066	1.289

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4215	2.3507	2.9180	3.7235	1.0895	1.0962	1.0979	3.2696	2.6075
O2	1.4215		1.4028	2.3983	3.4288	2.0181	2.0881	2.0839	2.0146	2.0794
C3	2.3507	1.4028		1.4830	2.6410	3.2576	2.6703	2.6221	1.0920	1.0993
C4	2.9180	2.3983	1.4830		1.1581	3.8841	2.6324	3.3250	2.1056	2.1039
N5	3.7235	3.4288	2.6410	1.1581		4.6467	3.1279	4.1615	3.1700	3.1592
H6	1.0895	2.0181	3.2576	3.8841	4.6467		1.7843	1.7861	4.0254	3.5812
H7	1.0962	2.0881	2.6703	2.6324	3.1279	1.7843		1.7894	3.6690	3.0146
H8	1.0979	2.0839	2.6221	3.3250	4.1615	1.7861	1.7894		3.5784	2.3959
H9	3.2696	2.0146	1.0920	2.1056	3.1700	4.0254	3.6690	3.5784		1.7780
H10	2.6075	2.0794	1.0993	2.1039	3.1592	3.5812	3.0146	2.3959	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.672	O2	C1	H6	106.215
O2	C1	H7	111.411	O2	C1	H8	110.960
O2	C3	C4	112.395	O2	C3	H9	107.052
O2	C3	H10	111.847	C3	C4	N5	179.370
C4	C3	H9	108.769	C4	C3	H10	108.209
H6	C1	H7	109.437	H6	C1	H8	109.476
H7	C1	H8	109.280	H9	C3	H10	108.461

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)