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	-246.123688
Energy at 298.15K	-246.129181
HF Energy	-245.672641
Nuclear repulsion energy	155.052964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3038	16.07
2	A'	3093	2893	42.18
3	A'	3086	2886	13.27
4	A'	2419	2263	0.10
5	A'	1609	1505	2.40
6	A'	1595	1492	7.37
7	A'	1553	1452	0.36
8	A'	1483	1387	30.77
9	A'	1254	1173	27.13
10	A'	1158	1083	122.16
11	A'	997	932	1.71
12	A'	960	898	36.19
13	A'	545	510	0.55
14	A'	371	347	2.69
15	A'	172	161	1.51
16	A"	3157	2952	52.18
17	A"	3123	2921	27.42
18	A"	1584	1481	9.47
19	A"	1302	1218	2.22
20	A"	1211	1132	4.66
21	A"	1090	1019	3.45
22	A"	352	329	0.88
23	A"	206	192	7.69
24	A"	82	77	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	-0.465	0.000
O2	-0.715	-0.617	0.000
C3	0.000	0.636	0.000
C4	1.440	0.335	0.000
N5	2.584	0.112	0.000
H6	-2.559	-1.476	0.000
H7	-2.497	0.069	0.895
H8	-2.497	0.069	-0.895
H9	-0.251	1.229	-0.888
H10	-0.251	1.229	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4518	2.4233	3.6868	4.7780	1.0873	1.0957	1.0957	2.7016	2.7016
O2	1.4518		1.4429	2.3562	3.3790	2.0335	2.1089	2.1089	2.1010	2.1010
C3	2.4233	1.4429		1.4712	2.6366	3.3175	2.7123	2.7123	1.0973	1.0973
C4	3.6868	2.3562	1.4712		1.1655	4.3896	4.0462	4.0462	2.1092	2.1092
N5	4.7780	3.3790	2.6366	1.1655		5.3823	5.1595	5.1595	3.1741	3.1741
H6	1.0873	2.0335	3.3175	4.3896	5.3823		1.7868	1.7868	3.6649	3.6649
H7	1.0957	2.1089	2.7123	4.0462	5.1595	1.7868		1.7900	3.0934	2.5277
H8	1.0957	2.1089	2.7123	4.0462	5.1595	1.7868	1.7900		2.5277	3.0934
H9	2.7016	2.1010	1.0973	2.1092	3.1741	3.6649	3.0934	2.5277		1.7764
H10	2.7016	2.1010	1.0973	2.1092	3.1741	3.6649	2.5277	3.0934	1.7764

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CID/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	113.679	O2	C1	H6	105.529
O2	C1	H7	110.979	O2	C1	H8	110.979
O2	C3	C4	107.911	O2	C3	H9	110.872
O2	C3	H10	110.872	C3	C4	N5	179.215
C4	C3	H9	109.546	C4	C3	H10	109.546
H6	C1	H7	109.872	H6	C1	H8	109.872
H7	C1	H8	109.542	H9	C3	H10	108.083

	hartrees
Energy at 0K	-246.126001
Energy at 298.15K	-246.131617
HF Energy	-245.674872
Nuclear repulsion energy	157.683338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3039	17.11
2	A	3207	2999	4.91
3	A	3172	2966	40.46
4	A	3106	2904	28.60
5	A	3099	2898	25.43
6	A	2401	2246	0.23
7	A	1600	1496	9.67
8	A	1586	1483	10.93
9	A	1579	1477	2.47
10	A	1553	1452	0.20
11	A	1452	1358	9.96
12	A	1346	1259	3.98
13	A	1250	1169	19.96
14	A	1213	1135	5.22
15	A	1164	1089	99.30
16	A	1074	1005	11.44
17	A	951	889	39.46
18	A	905	846	20.07
19	A	599	561	3.86
20	A	385	360	4.85
21	A	348	326	1.02
22	A	242	227	15.66
23	A	170	159	3.57
24	A	111	104	11.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-0.772	0.141
O2	1.075	0.444	-0.441
C3	-0.104	0.950	0.211
C4	-1.271	0.052	0.041
N5	-2.170	-0.679	-0.098
H6	2.533	-0.977	-0.419
H7	0.926	-1.607	0.037
H8	1.864	-0.620	1.199
H9	-0.308	1.915	-0.252
H10	0.075	1.105	1.283

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4557	2.4409	3.0121	3.8028	1.0873	1.0939	1.0956	3.3331	2.6877
O2	1.4557		1.4398	2.4276	3.4512	2.0358	2.1120	2.1084	2.0282	2.0995
C3	2.4409	1.4398		1.4828	2.6491	3.3266	2.7630	2.7047	1.0897	1.0969
C4	3.0121	2.4276	1.4828		1.1665	3.9677	2.7535	3.4094	2.1177	2.1125
N5	3.8028	3.4512	2.6491	1.1665		4.7232	3.2349	4.2378	3.1965	3.1823
H6	1.0873	2.0358	3.3266	3.9677	4.7232		1.7856	1.7876	4.0576	3.6429
H7	1.0939	2.1120	2.7630	2.7535	3.2349	1.7856		1.7905	3.7437	3.1033
H8	1.0956	2.1084	2.7047	3.4094	4.2378	1.7876	1.7905		3.6404	2.4862
H9	3.3331	2.0282	1.0897	2.1177	3.1965	4.0576	3.7437	3.6404		1.7776
H10	2.6877	2.0995	1.0969	2.1125	3.1823	3.6429	3.1033	2.4862	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.911	O2	C1	H6	105.446
O2	C1	H7	111.064	O2	C1	H8	110.673
O2	C3	C4	112.317	O2	C3	H9	105.777
O2	C3	H10	110.987	C3	C4	N5	178.458
C4	C3	H9	109.870	C4	C3	H10	109.029
H6	C1	H7	109.897	H6	C1	H8	109.958
H7	C1	H8	109.727	H9	C3	H10	108.770

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)