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	-246.846013
Energy at 298.15K
HF Energy	-246.666791
Nuclear repulsion energy	154.458533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3205	14.32
2	A'	3037	3037	46.29
3	A'	3024	3024	20.19
4	A'	2252	2252	1.76
5	A'	1570	1570	3.44
6	A'	1556	1556	8.16
7	A'	1511	1511	0.60
8	A'	1436	1436	27.49
9	A'	1209	1209	11.78
10	A'	1089	1089	125.62
11	A'	966	966	1.14
12	A'	907	907	28.77
13	A'	530	530	0.46
14	A'	362	362	2.10
15	A'	169	169	1.24
16	A"	3104	3104	53.99
17	A"	3062	3062	31.70
18	A"	1546	1546	10.16
19	A"	1264	1264	1.72
20	A"	1175	1175	2.85
21	A"	1057	1057	2.19
22	A"	350	350	0.41
23	A"	214	214	6.27
24	A"	83	83	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.164	-0.455	0.000
O2	-0.715	-0.634	0.000
C3	0.000	0.631	0.000
C4	1.437	0.340	0.000
N5	2.596	0.117	0.000
H6	-2.579	-1.461	0.000
H7	-2.496	0.085	0.896
H8	-2.496	0.085	-0.896
H9	-0.257	1.225	-0.889
H10	-0.257	1.225	0.889

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4593	2.4211	3.6874	4.7939	1.0884	1.0975	1.0975	2.6923	2.6923
O2	1.4593		1.4534	2.3625	3.3954	2.0386	2.1190	2.1190	2.1112	2.1112
C3	2.4211	1.4534		1.4659	2.6464	3.3207	2.7077	2.7077	1.0998	1.0998
C4	3.6874	2.3625	1.4659		1.1805	4.4010	4.0418	4.0418	2.1080	2.1080
N5	4.7939	3.3954	2.6464	1.1805		5.4098	5.1704	5.1704	3.1875	3.1875
H6	1.0884	2.0386	3.3207	4.4010	5.4098		1.7889	1.7889	3.6602	3.6602
H7	1.0975	2.1190	2.7077	4.0418	5.1704	1.7889		1.7915	3.0819	2.5126
H8	1.0975	2.1190	2.7077	4.0418	5.1704	1.7889	1.7915		2.5126	3.0819
H9	2.6923	2.1112	1.0998	2.1080	3.1875	3.6602	3.0819	2.5126		1.7779
H10	2.6923	2.1112	1.0998	2.1080	3.1875	3.6602	2.5126	3.0819	1.7779

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/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	112.446	O2	C1	H6	105.359
O2	C1	H7	111.159	O2	C1	H8	111.159
O2	C3	C4	108.047	O2	C3	H9	110.803
O2	C3	H10	110.803	C3	C4	N5	179.469
C4	C3	H9	109.663	C4	C3	H10	109.663
H6	C1	H7	109.845	H6	C1	H8	109.845
H7	C1	H8	109.407	H9	C3	H10	107.857

	hartrees
Energy at 0K	-246.848780
Energy at 298.15K
HF Energy	-246.669261
Nuclear repulsion energy	157.183184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3207	15.07
2	A	3159	3159	3.98
3	A	3122	3122	40.44
4	A	3047	3047	38.11
5	A	3044	3044	23.97
6	A	2229	2229	2.01
7	A	1563	1563	10.40
8	A	1547	1547	11.00
9	A	1535	1535	4.47
10	A	1511	1511	0.30
11	A	1409	1409	8.20
12	A	1310	1310	3.26
13	A	1210	1210	6.58
14	A	1177	1177	2.72
15	A	1096	1096	85.81
16	A	1034	1034	25.37
17	A	916	916	30.28
18	A	858	858	17.87
19	A	583	583	3.69
20	A	376	376	4.30
21	A	343	343	0.98
22	A	240	240	12.24
23	A	172	172	4.08
24	A	111	111	10.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.608	-0.786	0.144
O2	1.086	0.448	-0.446
C3	-0.101	0.958	0.214
C4	-1.268	0.067	0.046
N5	-2.166	-0.686	-0.103
H6	2.512	-1.012	-0.418
H7	0.890	-1.607	0.043
H8	1.852	-0.637	1.204
H9	-0.298	1.925	-0.250
H10	0.083	1.112	1.287

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4641	2.4417	3.0005	3.7830	1.0884	1.0954	1.0972	3.3370	2.6892
O2	1.4641		1.4503	2.4344	3.4610	2.0412	2.1219	2.1184	2.0334	2.1098
C3	2.4417	1.4503		1.4777	2.6588	3.3321	2.7549	2.7082	1.0912	1.0993
C4	3.0005	2.4344	1.4777		1.1818	3.9576	2.7310	3.4009	2.1167	2.1108
N5	3.7830	3.4610	2.6588	1.1818		4.6996	3.1952	4.2252	3.2139	3.1975
H6	1.0884	2.0412	3.3321	3.9576	4.6996		1.7878	1.7900	4.0682	3.6492
H7	1.0954	2.1219	2.7549	2.7310	3.1952	1.7878		1.7923	3.7383	3.0974
H8	1.0972	2.1184	2.7082	3.4009	4.2252	1.7900	1.7923		3.6472	2.4893
H9	3.3370	2.0334	1.0912	2.1167	3.2139	4.0682	3.7383	3.6472		1.7804
H10	2.6892	2.1098	1.0993	2.1108	3.1975	3.6492	3.0974	2.4893	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.815	O2	C1	H6	105.251
O2	C1	H7	111.181	O2	C1	H8	110.789
O2	C3	C4	112.489	O2	C3	H9	105.402
O2	C3	H10	110.941	C3	C4	N5	177.294
C4	C3	H9	110.054	C4	C3	H10	109.111
H6	C1	H7	109.903	H6	C1	H8	109.977
H7	C1	H8	109.661	H9	C3	H10	108.739

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)