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	-59.384629
Energy at 298.15K
HF Energy	-59.384629
Nuclear repulsion energy	134.585905

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'	3179	3070	17.77	67.81	0.67	0.80
2	A'	3125	3018	46.93	70.30	0.71	0.83
3	A'	3074	2968	24.75	90.00	0.09	0.17
4	A'	3070	2965	4.27	165.30	0.01	0.02
5	A'	3055	2950	24.31	132.30	0.02	0.03
6	A'	1798	1736	283.33	4.15	0.33	0.49
7	A'	1515	1463	6.50	1.05	0.65	0.79
8	A'	1494	1443	2.72	18.58	0.72	0.84
9	A'	1471	1421	14.44	11.61	0.72	0.84
10	A'	1431	1382	3.70	4.39	0.41	0.58
11	A'	1402	1354	65.44	1.57	0.62	0.77
12	A'	1379	1332	7.87	1.94	0.60	0.75
13	A'	1267	1223	408.23	1.03	0.69	0.82
14	A'	1127	1088	15.63	11.55	0.21	0.35
15	A'	1060	1024	109.42	4.89	0.69	0.82
16	A'	1002	968	3.09	1.98	0.42	0.59
17	A'	938	906	9.13	2.56	0.34	0.51
18	A'	851	821	8.05	12.43	0.29	0.45
19	A'	623	602	6.04	9.63	0.33	0.49
20	A'	415	400	0.77	0.45	0.65	0.78
21	A'	359	346	9.72	3.16	0.34	0.51
22	A'	190	183	5.54	0.49	0.71	0.83
23	A"	3142	3034	78.00	6.41	0.75	0.86
24	A"	3136	3028	13.58	55.74	0.75	0.86
25	A"	3115	3008	1.25	93.91	0.75	0.86
26	A"	1485	1435	6.54	14.57	0.75	0.86
27	A"	1476	1425	10.12	13.16	0.75	0.86
28	A"	1285	1241	0.28	16.80	0.75	0.86
29	A"	1165	1125	4.90	0.90	0.75	0.86
30	A"	1055	1019	7.82	2.60	0.75	0.86
31	A"	794	767	1.77	0.08	0.75	0.86
32	A"	593	573	4.25	1.67	0.75	0.86
33	A"	262	253	1.29	0.03	0.75	0.86
34	A"	150	145	5.98	0.03	0.75	0.86
35	A"	72	70	0.30	0.24	0.75	0.86
36	A"	40	39	0.60	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.342	0.030	0.000
C2	-0.915	-0.527	0.000
O3	0.000	0.483	0.000
O4	-0.615	-1.715	0.000
C5	1.402	0.065	0.000
C6	2.253	1.343	0.000
H7	-3.056	-0.805	0.000
H8	-2.496	0.663	0.890
H9	-2.496	0.663	-0.890
H10	1.585	-0.557	0.892
H11	1.585	-0.557	-0.892
H12	3.325	1.075	0.000
H13	2.045	1.953	-0.895
H14	2.045	1.953	0.895

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5318	2.3856	2.4555	3.7440	4.7793	1.0989	1.1029	1.1029	4.0696	4.0696	5.7627	4.8729	4.8729
C2	1.5318		1.3634	1.2254	2.3916	3.6794	2.1586	2.1693	2.1693	2.6547	2.6547	4.5330	3.9643	3.9643
O3	2.3856	1.3634		2.2827	1.4627	2.4117	3.3165	2.6560	2.6560	2.0949	2.0949	3.3772	2.6727	2.6727
O4	2.4555	1.2254	2.2827		2.6898	4.1927	2.6052	3.1598	3.1598	2.6412	2.6412	4.8279	4.6185	4.6185
C5	3.7440	2.3916	1.4627	2.6898		1.5359	4.5419	4.0424	4.0424	1.1025	1.1025	2.1725	2.1863	2.1863
C6	4.7793	3.6794	2.4117	4.1927	1.5359		5.7274	4.8795	4.8795	2.2027	2.2027	1.1046	1.1031	1.1031
H7	1.0989	2.1586	3.3165	2.6052	4.5419	5.7274		1.8058	1.8058	4.7323	4.7323	6.6523	5.8676	5.8676
H8	1.1029	2.1693	2.6560	3.1598	4.0424	4.8795	1.8058		1.7809	4.2590	4.6168	5.9029	5.0471	4.7205
H9	1.1029	2.1693	2.6560	3.1598	4.0424	4.8795	1.8058	1.7809		4.6168	4.2590	5.9029	4.7205	5.0471
H10	4.0696	2.6547	2.0949	2.6412	1.1025	2.2027	4.7323	4.2590	4.6168		1.7837	2.5470	3.1152	2.5515
H11	4.0696	2.6547	2.0949	2.6412	1.1025	2.2027	4.7323	4.6168	4.2590	1.7837		2.5470	2.5515	3.1152
H12	5.7627	4.5330	3.3772	4.8279	2.1725	1.1046	6.6523	5.9029	5.9029	2.5470	2.5470		1.7916	1.7916
H13	4.8729	3.9643	2.6727	4.6185	2.1863	1.1031	5.8676	5.0471	4.7205	3.1152	2.5515	1.7916		1.7909
H14	4.8729	3.9643	2.6727	4.6185	2.1863	1.1031	5.8676	4.7205	5.0471	2.5515	3.1152	1.7916	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.841	C1	C2	O4	125.536
C2	C1	H7	109.176	C2	C1	H8	109.779
C2	C1	H9	109.779	C2	O3	C5	115.565
O3	C2	O4	123.623	O3	C5	C6	107.055
O3	C5	H10	108.689	O3	C5	H11	108.689
C5	C6	H12	109.641	C5	C6	H13	110.811
C5	C6	H14	110.811	C6	C5	H10	112.165
C6	C5	H11	112.165	H7	C1	H8	110.206
H7	C1	H9	110.206	H8	C1	H9	107.680
H10	C5	H11	107.981	H12	C6	H13	108.488
H12	C6	H14	108.488	H13	C6	H14	108.534

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

using model chemistry: B3LYP/CEP-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	-0.321
2	C	-0.167
3	O	-0.122
4	O	-0.127
5	C	-0.236
6	C	-0.302
7	H	0.177
8	H	0.158
9	H	0.158
10	H	0.168
11	H	0.168
12	H	0.146
13	H	0.151
14	H	0.151

	x	y	z	Total
	0.413	2.031	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	8.775	0.566	0.000
y	0.566	7.535	0.000
z	0.000	0.000	5.564

<r²>	167.398
(<r²>)^1/2	12.938

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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