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	-307.650415
Energy at 298.15K
HF Energy	-307.650415
Nuclear repulsion energy	243.688469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3193	3193	6.41	53.11	0.68	0.81
2	A'	3145	3145	23.10	64.70	0.69	0.81
3	A'	3074	3074	18.03	87.51	0.05	0.10
4	A'	3070	3070	1.66	191.61	0.00	0.01
5	A'	3057	3057	17.74	165.99	0.00	0.01
6	A'	1826	1826	287.79	7.79	0.23	0.38
7	A'	1501	1501	7.19	1.12	0.75	0.86
8	A'	1479	1479	2.92	6.29	0.75	0.86
9	A'	1453	1453	14.50	5.09	0.61	0.76
10	A'	1427	1427	9.63	1.16	0.69	0.82
11	A'	1396	1396	114.63	0.33	0.59	0.74
12	A'	1374	1374	7.33	0.64	0.30	0.46
13	A'	1294	1294	377.29	1.03	0.64	0.78
14	A'	1142	1142	13.25	8.28	0.10	0.19
15	A'	1101	1101	89.55	1.79	0.72	0.83
16	A'	1015	1015	8.07	1.27	0.17	0.29
17	A'	966	966	5.10	2.50	0.15	0.26
18	A'	874	874	7.62	6.22	0.20	0.33
19	A'	647	647	6.91	7.51	0.19	0.32
20	A'	434	434	1.00	0.29	0.63	0.78
21	A'	375	375	9.35	3.20	0.20	0.34
22	A'	197	197	5.76	0.36	0.54	0.70
23	A"	3151	3151	38.31	17.33	0.75	0.86
24	A"	3150	3150	3.48	47.36	0.75	0.86
25	A"	3123	3123	3.94	76.49	0.75	0.86
26	A"	1469	1469	7.22	4.69	0.75	0.86
27	A"	1461	1461	8.54	3.94	0.75	0.86
28	A"	1294	1294	1.27	3.69	0.75	0.86
29	A"	1174	1174	3.61	0.24	0.75	0.86
30	A"	1061	1061	5.99	0.05	0.75	0.86
31	A"	809	809	0.75	0.19	0.75	0.86
32	A"	614	614	4.92	0.34	0.75	0.86
33	A"	259	259	0.99	0.01	0.75	0.86
34	A"	156	156	4.71	0.03	0.75	0.86
35	A"	72	72	0.43	0.19	0.75	0.86
36	A"	40	40	0.31	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.024	0.000
C2	-0.906	-0.518	0.000
O3	0.000	0.475	0.000
O4	-0.608	-1.690	0.000
C5	1.380	0.070	0.000
C6	2.226	1.324	0.000
H7	-3.019	-0.806	0.000
H8	-2.464	0.653	0.885
H9	-2.464	0.653	-0.885
H10	1.566	-0.549	0.887
H11	1.566	-0.549	-0.887
H12	3.288	1.049	0.000
H13	2.025	1.932	-0.891
H14	2.025	1.932	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5045	2.3533	2.4148	3.6903	4.7181	1.0922	1.0968	1.0968	4.0166	4.0166	5.6905	4.8191	4.8191
C2	1.5045		1.3449	1.2085	2.3611	3.6339	2.1326	2.1406	2.1406	2.6263	2.6263	4.4773	3.9230	3.9230
O3	2.3533	1.3449		2.2486	1.4387	2.3822	3.2800	2.6239	2.6239	2.0706	2.0706	3.3375	2.6488	2.6488
O4	2.4148	1.2085	2.2486		2.6552	4.1369	2.5678	3.1171	3.1171	2.6098	2.6098	4.7620	4.5652	4.5652
C5	3.6903	2.3611	1.4387	2.6552		1.5126	4.4861	3.9876	3.9876	1.0973	1.0973	2.1439	2.1623	2.1623
C6	4.7181	3.6339	2.3822	4.1369	1.5126		5.6613	4.8191	4.8191	2.1756	2.1756	1.0973	1.0969	1.0969
H7	1.0922	2.1326	3.2800	2.5678	4.4861	5.6613		1.7952	1.7952	4.6769	4.6769	6.5743	5.8083	5.8083
H8	1.0968	2.1406	2.6239	3.1171	3.9876	4.8191	1.7952		1.7696	4.2051	4.5630	5.8327	4.9937	4.6673
H9	1.0968	2.1406	2.6239	3.1171	3.9876	4.8191	1.7952	1.7696		4.5630	4.2051	5.8327	4.6673	4.9937
H10	4.0166	2.6263	2.0706	2.6098	1.0973	2.1756	4.6769	4.2051	4.5630		1.7732	2.5112	3.0867	2.5234
H11	4.0166	2.6263	2.0706	2.6098	1.0973	2.1756	4.6769	4.5630	4.2051	1.7732		2.5112	2.5234	3.0867
H12	5.6905	4.4773	3.3375	4.7620	2.1439	1.0973	6.5743	5.8327	5.8327	2.5112	2.5112		1.7799	1.7799
H13	4.8191	3.9230	2.6488	4.5652	2.1623	1.0969	5.8083	4.9937	4.6673	3.0867	2.5234	1.7799		1.7822
H14	4.8191	3.9230	2.6488	4.5652	2.1623	1.0969	5.8083	4.6673	4.9937	2.5234	3.0867	1.7799	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.237	C1	C2	O4	125.412
C2	C1	H7	109.394	C2	C1	H8	109.753
C2	C1	H9	109.753	C2	O3	C5	116.001
O3	C2	O4	123.351	O3	C5	C6	107.611
O3	C5	H10	108.726	O3	C5	H11	108.726
C5	C6	H12	109.427	C5	C6	H13	110.914
C5	C6	H14	110.914	C6	C5	H10	111.950
C6	C5	H11	111.950	H7	C1	H8	110.185
H7	C1	H9	110.185	H8	C1	H9	107.550
H10	C5	H11	107.796	H12	C6	H13	108.427
H12	C6	H14	108.427	H13	C6	H14	108.661

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: wB97X-D/daug-cc-pVDZ

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	0.941
2	C	0.390
3	O	-0.659
4	O	-0.819
5	C	2.064
6	C	0.196
7	H	-0.306
8	H	-0.060
9	H	-0.060
10	H	-0.542
11	H	-0.542
12	H	-0.317
13	H	-0.143
14	H	-0.143

	x	y	z	Total
	0.278	2.104	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	10.206	0.574	0.000
y	0.574	8.913	0.000
z	0.000	0.000	7.034

<r²>	201.173
(<r²>)^1/2	14.184

All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)