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	-246.191751
Energy at 298.15K	-246.197061
HF Energy	-245.664045
Nuclear repulsion energy	153.212289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3049	14.85
2	A'	3039	2888	38.67
3	A'	3026	2875	21.16
4	A'	2121	2015	12.16
5	A'	1582	1503	1.60
6	A'	1570	1491	6.95
7	A'	1515	1440	1.16
8	A'	1436	1365	25.71
9	A'	1206	1146	12.72
10	A'	1075	1021	108.10
11	A'	952	905	1.14
12	A'	889	844	26.52
13	A'	507	482	0.25
14	A'	353	335	2.11
15	A'	156	148	1.33
16	A"	3113	2958	50.84
17	A"	3068	2915	31.78
18	A"	1557	1479	8.32
19	A"	1257	1194	1.60
20	A"	1174	1115	3.58
21	A"	1062	1009	2.76
22	A"	303	288	0.44
23	A"	208	197	6.37
24	A"	81	77	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.443	0.000
O2	-0.722	-0.637	0.000
C3	0.000	0.640	0.000
C4	1.444	0.333	0.000
N5	2.621	0.100	0.000
H6	-2.601	-1.451	0.000
H7	-2.507	0.102	0.899
H8	-2.507	0.102	-0.899
H9	-0.260	1.233	-0.893
H10	-0.260	1.233	0.893

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4730	2.4363	3.7085	4.8340	1.0916	1.1004	1.1004	2.7018	2.7018
O2	1.4730		1.4673	2.3737	3.4237	2.0474	2.1307	2.1307	2.1232	2.1232
C3	2.4363	1.4673		1.4763	2.6759	3.3373	2.7169	2.7169	1.1030	1.1030
C4	3.7085	2.3737	1.4763		1.1997	4.4209	4.0584	4.0584	2.1241	2.1241
N5	4.8340	3.4237	2.6759	1.1997		5.4476	5.2060	5.2060	3.2220	3.2220
H6	1.0916	2.0474	3.3373	4.4209	5.4476		1.7971	1.7971	3.6713	3.6713
H7	1.1004	2.1307	2.7169	4.0584	5.2060	1.7971		1.7985	3.0882	2.5149
H8	1.1004	2.1307	2.7169	4.0584	5.2060	1.7971	1.7985		2.5149	3.0882
H9	2.7018	2.1232	1.1030	2.1241	3.2220	3.6713	3.0882	2.5149		1.7859
H10	2.7018	2.1232	1.1030	2.1241	3.2220	3.6713	2.5149	3.0882	1.7859

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=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	111.904	O2	C1	H6	104.963
O2	C1	H7	110.948	O2	C1	H8	110.948
O2	C3	C4	107.485	O2	C3	H9	110.588
O2	C3	H10	110.588	C3	C4	N5	179.168
C4	C3	H9	110.036	C4	C3	H10	110.036
H6	C1	H7	110.145	H6	C1	H8	110.145
H7	C1	H8	109.614	H9	C3	H10	108.115

	hartrees
Energy at 0K	-246.194403
Energy at 298.15K	-246.199842
HF Energy	-245.666150
Nuclear repulsion energy	156.050247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3050	15.56
2	A	3159	3001	5.09
3	A	3127	2971	39.61
4	A	3047	2895	30.49
5	A	3045	2893	26.86
6	A	2100	1996	12.47
7	A	1575	1497	8.51
8	A	1560	1482	9.23
9	A	1550	1472	2.63
10	A	1517	1441	0.53
11	A	1407	1337	8.22
12	A	1301	1236	2.27
13	A	1205	1145	6.87
14	A	1177	1118	3.34
15	A	1089	1035	70.09
16	A	1028	977	30.85
17	A	904	859	27.27
18	A	843	801	17.02
19	A	566	537	4.32
20	A	370	352	5.00
21	A	303	288	1.14
22	A	232	221	10.09
23	A	164	156	5.78
24	A	107	102	9.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.599	-0.803	0.149
O2	1.097	0.448	-0.455
C3	-0.092	0.974	0.218
C4	-1.269	0.079	0.052
N5	-2.177	-0.692	-0.108
H6	2.512	-1.035	-0.403
H7	0.870	-1.617	0.034
H8	1.827	-0.654	1.215
H9	-0.280	1.944	-0.254
H10	0.104	1.127	1.292

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4770	2.4544	3.0026	3.7861	1.0916	1.0987	1.1004	3.3526	2.6957
O2	1.4770		1.4647	2.4486	3.4842	2.0500	2.1341	2.1298	2.0437	2.1213
C3	2.4544	1.4647		1.4883	2.6879	3.3472	2.7700	2.7071	1.0945	1.1025
C4	3.0026	2.4486	1.4883		1.2007	3.9681	2.7299	3.3877	2.1331	2.1268
N5	3.7861	3.4842	2.6879	1.2007		4.7103	3.1871	4.2163	3.2500	3.2354
H6	1.0916	2.0500	3.3472	3.9681	4.7103		1.7959	1.7981	4.0856	3.6531
H7	1.0987	2.1341	2.7700	2.7299	3.1871	1.7959		1.7993	3.7529	3.1142
H8	1.1004	2.1298	2.7071	3.3877	4.2163	1.7981	1.7993		3.6533	2.4791
H9	3.3526	2.0437	1.0945	2.1331	3.2500	4.0856	3.7529	3.6533		1.7899
H10	2.6957	2.1213	1.1025	2.1268	3.2354	3.6531	3.1142	2.4791	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.096	O2	C1	H6	104.903
O2	C1	H7	111.048	O2	C1	H8	110.604
O2	C3	C4	112.033	O2	C3	H9	105.065
O2	C3	H10	110.653	C3	C4	N5	176.709
C4	C3	H9	110.427	C4	C3	H10	109.453
H6	C1	H7	110.154	H6	C1	H8	110.231
H7	C1	H8	109.812	H9	C3	H10	109.111

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)