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	-232.486735
Energy at 298.15K	-232.495023
Nuclear repulsion energy	173.813263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3140	11.41
2	A	3160	3053	0.69
3	A	3126	3021	28.10
4	A	3116	3011	38.09
5	A	3110	3005	32.38
6	A	3044	2941	19.93
7	A	3030	2928	49.22
8	A	2997	2896	60.53
9	A	1716	1659	158.37
10	A	1541	1490	8.25
11	A	1518	1467	3.99
12	A	1501	1450	7.38
13	A	1456	1407	10.20
14	A	1430	1382	43.12
15	A	1408	1361	36.31
16	A	1350	1304	7.10
17	A	1317	1273	0.44
18	A	1224	1183	223.22
19	A	1190	1150	4.74
20	A	1153	1114	154.13
21	A	1093	1056	41.16
22	A	991	958	6.15
23	A	973	940	24.99
24	A	859	830	6.04
25	A	831	803	6.89
26	A	827	799	51.90
27	A	702	678	5.86
28	A	498	482	3.48
29	A	438	423	1.61
30	A	254	245	0.61
31	A	209	202	0.25
32	A	90	87	3.37
33	A	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.447	-0.296	0.001
H2	2.492	-1.379	0.002
H3	3.375	0.260	0.000
C4	1.283	0.347	-0.001
H5	1.228	1.436	-0.002
O6	0.086	-0.296	-0.001
C7	-1.074	0.541	0.001
H8	-1.063	1.188	-0.886
H9	-1.062	1.185	0.890
C10	-2.296	-0.355	-0.000
H11	-2.304	-0.994	-0.886
H12	-2.303	-0.997	0.883
H13	-3.209	0.246	0.001

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0837	1.0819	1.3301	2.1178	2.3612	3.6192	3.9124	3.9115	4.7435	4.8831	4.8823	5.6824
H2	1.0837		1.8615	2.1079	3.0855	2.6392	4.0503	4.4739	4.4718	4.8968	4.8932	4.8910	5.9288
H3	1.0819	1.8615		2.0937	2.4476	3.3357	4.4579	4.6195	4.6192	5.7044	5.8829	5.8825	6.5845
C4	1.3301	2.1079	2.0937		1.0895	1.3591	2.3651	2.6443	2.6449	3.6475	3.9307	3.9310	4.4937
H5	2.1178	3.0855	2.4476	1.0895		2.0743	2.4702	2.4681	2.4711	3.9532	4.3773	4.3789	4.5945
O6	2.3612	2.6392	3.3357	1.3591	2.0743		1.4300	2.0743	2.0743	2.3827	2.6425	2.6423	3.3395
C7	3.6192	4.0503	4.4579	2.3651	2.4702	1.4300		1.0977	1.0977	1.5151	2.1573	2.1573	2.1556
H8	3.9124	4.4739	4.6195	2.6443	2.4681	2.0743	1.0977		1.7757	2.1645	2.5098	3.0726	2.5064
H9	3.9115	4.4718	4.6192	2.6449	2.4711	2.0743	1.0977	1.7757		2.1645	3.0726	2.5099	2.5062
C10	4.7435	4.8968	5.7044	3.6475	3.9532	2.3827	1.5151	2.1645	2.1645		1.0921	1.0921	1.0932
H11	4.8831	4.8932	5.8829	3.9307	4.3773	2.6425	2.1573	2.5098	3.0726	1.0921		1.7693	1.7730
H12	4.8823	4.8910	5.8825	3.9310	4.3789	2.6423	2.1573	3.0726	2.5099	1.0921	1.7693		1.7729
H13	5.6824	5.9288	6.5845	4.4937	4.5945	3.3395	2.1556	2.5064	2.5062	1.0932	1.7730	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.834	C1	C4	O6	122.806
H2	C1	H3	118.534	H2	C1	C4	121.350
H3	C1	C4	120.116	C4	O6	C7	115.966
H5	C4	O6	115.360	O6	C7	H8	109.595
O6	C7	H9	109.596	O6	C7	C10	107.971
C7	C10	H11	110.625	C7	C10	H12	110.624
C7	C10	H13	110.425	H8	C7	H9	107.958
H8	C7	C10	110.856	H9	C7	C10	110.857
H11	C10	H12	108.198	H11	C10	H13	108.446
H12	C10	H13	108.445

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.493	-0.666
2	H	0.206	0.241
3	H	0.202	0.224
4	C	0.023	0.187
5	H	0.176	0.073
6	O	-0.307	-0.307
7	C	-0.214	0.349
8	H	0.195	-0.015
9	H	0.195	-0.015
10	C	-0.626	-0.360
11	H	0.218	0.101
12	H	0.218	0.102
13	H	0.206	0.087

	x	y	z	Total
	-1.134	1.370	0.001	1.778
CHELPG
AIM
ESP	-1.124	1.361	0.001	1.765

	x	y	z
x	10.588	-0.820	0.005
y	-0.820	6.930	-0.004
z	0.005	-0.004	5.240

<r²>	162.848
(<r²>)^1/2	12.761

All results from a given calculation for C2H3OC2H5 (Ethene, ethoxy-)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)