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	-246.814736
Energy at 298.15K	-246.820344
HF Energy	-245.882999
Nuclear repulsion energy	157.821897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3017	14.82
2	A'	3052	2884	26.85
3	A'	3042	2874	35.31
4	A'	2446	2311	0.23
5	A'	1543	1457	5.67
6	A'	1525	1441	5.91
7	A'	1505	1421	0.07
8	A'	1444	1365	42.05
9	A'	1264	1194	78.59
10	A'	1204	1137	99.24
11	A'	1041	984	31.01
12	A'	971	917	7.85
13	A'	554	523	1.31
14	A'	385	364	2.07
15	A'	183	173	2.64
16	A"	3103	2932	33.05
17	A"	3086	2916	26.91
18	A"	1518	1434	8.14
19	A"	1294	1222	3.62
20	A"	1206	1140	4.07
21	A"	1055	997	2.36
22	A"	371	351	1.90
23	A"	223	210	3.84
24	A"	87	82	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.337	0.000
O2	-0.738	-0.606	0.000
C3	0.000	0.580	0.000
C4	1.434	0.259	0.000
N5	2.561	0.043	0.000
H6	-2.634	-1.292	0.000
H7	-2.416	0.228	0.889
H8	-2.416	0.228	-0.889
H9	-0.214	1.188	-0.884
H10	-0.214	1.188	0.884

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4098	2.3115	3.6052	4.6982	1.0843	1.0930	1.0930	2.5971	2.5971
O2	1.4098		1.3977	2.3379	3.3624	2.0162	2.0737	2.0737	2.0679	2.0679
C3	2.3115	1.3977		1.4696	2.6169	3.2320	2.5982	2.5982	1.0938	1.0938
C4	3.6052	2.3379	1.4696		1.1477	4.3536	3.9510	3.9510	2.0885	2.0885
N5	4.6982	3.3624	2.6169	1.1477		5.3639	5.0589	5.0589	3.1299	3.1299
H6	1.0843	2.0162	3.2320	4.3536	5.3639		1.7742	1.7742	3.5762	3.5762
H7	1.0930	2.0737	2.5982	3.9510	5.0589	1.7742		1.7777	2.9853	2.4019
H8	1.0930	2.0737	2.5982	3.9510	5.0589	1.7742	1.7777		2.4019	2.9853
H9	2.5971	2.0679	1.0938	2.0885	3.1299	3.5762	2.9853	2.4019		1.7679
H10	2.5971	2.0679	1.0938	2.0885	3.1299	3.5762	2.4019	2.9853	1.7679

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3/cc-pVTZ

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	110.841	O2	C1	H6	107.160
O2	C1	H7	111.268	O2	C1	H8	111.268
O2	C3	C4	109.221	O2	C3	H9	111.608
O2	C3	H10	111.608	C3	C4	N5	178.191
C4	C3	H9	108.231	C4	C3	H10	108.231
H6	C1	H7	109.140	H6	C1	H8	109.140
H7	C1	H8	108.814	H9	C3	H10	107.825

	hartrees
Energy at 0K	-246.816975
Energy at 298.15K	-246.822699
HF Energy	-245.884502
Nuclear repulsion energy	160.734694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3018	15.59
2	A	3169	2994	3.78
3	A	3118	2945	28.75
4	A	3069	2900	23.38
5	A	3051	2882	32.14
6	A	2430	2296	0.39
7	A	1536	1451	9.35
8	A	1520	1436	6.92
9	A	1513	1430	3.83
10	A	1500	1417	1.34
11	A	1422	1344	18.56
12	A	1345	1271	8.96
13	A	1258	1188	76.67
14	A	1210	1143	22.69
15	A	1199	1133	54.85
16	A	1055	997	8.77
17	A	987	933	27.71
18	A	920	869	19.25
19	A	610	576	1.54
20	A	399	377	3.02
21	A	365	345	1.21
22	A	259	245	11.13
23	A	178	168	3.50
24	A	115	109	8.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.550	-0.771	0.135
O2	1.080	0.434	-0.436
C3	-0.054	0.925	0.210
C4	-1.239	0.052	0.033
N5	-2.153	-0.630	-0.096
H6	2.450	-1.045	-0.404
H7	0.815	-1.571	0.037
H8	1.791	-0.635	1.192
H9	-0.280	1.897	-0.218
H10	0.111	1.048	1.284

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4137	2.3351	2.9094	3.7131	1.0842	1.0914	1.0928	3.2543	2.5883
O2	1.4137		1.3942	2.3962	3.4209	2.0161	2.0775	2.0733	2.0095	2.0673
C3	2.3351	1.3942		1.4816	2.6300	3.2442	2.6485	2.6078	1.0859	1.0934
C4	2.9094	2.3962	1.4816		1.1484	3.8729	2.6179	3.3158	2.0935	2.0920
N5	3.7131	3.4209	2.6300	1.1484		4.6320	3.1166	4.1493	3.1476	3.1377
H6	1.0842	2.0161	3.2442	3.8729	4.6320		1.7735	1.7751	4.0177	3.5638
H7	1.0914	2.0775	2.6485	2.6179	3.1166	1.7735		1.7789	3.6459	2.9852
H8	1.0928	2.0733	2.6078	3.3158	4.1493	1.7751	1.7789		3.5619	2.3799
H9	3.2543	2.0095	1.0859	2.0935	3.1476	4.0177	3.6459	3.5619		1.7684
H10	2.5883	2.0673	1.0934	2.0920	3.1377	3.5638	2.9852	2.3799	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.532	O2	C1	H6	106.886
O2	C1	H7	111.412	O2	C1	H8	110.970
O2	C3	C4	112.829	O2	C3	H9	107.588
O2	C3	H10	111.843	C3	C4	N5	179.447
C4	C3	H9	108.263	C4	C3	H10	107.717
H6	C1	H7	109.211	H6	C1	H8	109.247
H7	C1	H8	109.063	H9	C3	H10	108.470

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)