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

	hartrees
Energy at 0K	-286.268873
Energy at 298.15K	-286.276662
HF Energy	-285.985636
Nuclear repulsion energy	215.707827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3013	20.67
2	A'	3097	2940	12.89
3	A'	3027	2873	60.12
4	A'	3020	2867	14.90
5	A'	2315	2198	1.41
6	A'	1580	1500	2.30
7	A'	1552	1473	0.41
8	A'	1548	1470	7.07
9	A'	1485	1410	10.69
10	A'	1451	1377	10.60
11	A'	1414	1342	73.26
12	A'	1181	1121	129.56
13	A'	1168	1108	86.61
14	A'	1063	1009	17.15
15	A'	969	919	10.90
16	A'	915	869	5.33
17	A'	556	528	1.04
18	A'	426	404	1.10
19	A'	302	286	2.29
20	A'	133	127	3.20
21	A"	3184	3023	21.41
22	A"	3059	2904	7.61
23	A"	3054	2899	76.37
24	A"	1534	1456	5.49
25	A"	1327	1260	1.92
26	A"	1281	1216	3.48
27	A"	1216	1154	6.91
28	A"	1059	1005	1.32
29	A"	844	802	0.52
30	A"	371	352	1.85
31	A"	256	243	0.39
32	A"	113	108	6.67
33	A"	78	74	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.934	2.544	0.000
C2	-1.241	1.060	0.000
O3	0.000	0.358	0.000
C4	-0.187	-1.037	0.000
C5	1.130	-1.691	0.000
N6	2.160	-2.239	0.000
H7	-1.862	3.122	0.000
H8	-0.355	2.811	0.886
H9	-0.355	2.811	-0.886
H10	-1.828	0.779	-0.887
H11	-1.828	0.779	0.887
H12	-0.746	-1.372	-0.887
H13	-0.746	-1.372	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5150	2.3767	3.6581	4.7109	5.6965	1.0932	1.0919	1.0919	2.1677	2.1677	4.0195	4.0195
C2	1.5150		1.4259	2.3474	3.6318	4.7385	2.1531	2.1535	2.1535	1.1003	1.1003	2.6359	2.6359
O3	2.3767	1.4259		1.4081	2.3401	3.3782	3.3323	2.6325	2.6325	2.0753	2.0753	2.0829	2.0829
C4	3.6581	2.3474	1.4081		1.4701	2.6368	4.4837	3.9531	3.9531	2.6040	2.6040	1.1006	1.1006
C5	4.7109	3.6318	2.3401	1.4701		1.1670	5.6670	4.8232	4.8232	3.9547	3.9547	2.0993	2.0993
N6	5.6965	4.7385	3.3782	2.6368	1.1670		6.7021	5.7116	5.7116	5.0798	5.0798	3.1597	3.1597
H7	1.0932	2.1531	3.3323	4.4837	5.6670	6.7021		1.7755	1.7755	2.5050	2.5050	4.7147	4.7147
H8	1.0919	2.1535	2.6325	3.9531	4.8232	5.7116	1.7755		1.7722	3.0731	2.5097	4.5608	4.2021
H9	1.0919	2.1535	2.6325	3.9531	4.8232	5.7116	1.7755	1.7722		2.5097	3.0731	4.2021	4.5608
H10	2.1677	1.1003	2.0753	2.6040	3.9547	5.0798	2.5050	3.0731	2.5097		1.7748	2.4084	2.9913
H11	2.1677	1.1003	2.0753	2.6040	3.9547	5.0798	2.5050	2.5097	3.0731	1.7748		2.9913	2.4084
H12	4.0195	2.6359	2.0829	1.1006	2.0993	3.1597	4.7147	4.5608	4.2021	2.4084	2.9913		1.7734
H13	4.0195	2.6359	2.0829	1.1006	2.0993	3.1597	4.7147	4.2021	4.5608	2.9913	2.4084	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.798	C1	C2	H10	110.968
C1	C2	H11	110.968	C2	C1	H7	110.236
C2	C1	H8	110.344	C2	C1	H9	110.344
C2	O3	C4	111.850	O3	C2	H10	109.803
O3	C2	H11	109.803	O3	C4	C5	108.767
O3	C4	H12	111.669	O3	C4	H13	111.669
C4	C5	N6	178.379	C5	C4	H12	108.648
C5	C4	H13	108.648	H7	C1	H8	108.686
H7	C1	H9	108.686	H8	C1	H9	108.493
H10	C2	H11	107.505	H12	C4	H13	107.353

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

	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

Number	Element	Mulliken
1	C	-0.473
2	C	-0.008
3	O	-0.525
4	C	-0.031
5	C	0.340
6	N	-0.466
7	H	0.157
8	H	0.176
9	H	0.176
10	H	0.140
11	H	0.140
12	H	0.187
13	H	0.187

	x	y	z
x	7.930	-1.720	0.000
y	-1.720	7.930	0.000
z	0.000	0.000	5.647

<r²>	231.387
(<r²>)^1/2	15.211

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)