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	-693.187009
Energy at 298.15K
HF Energy	-693.187009
Nuclear repulsion energy	290.269750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3008	25.49
2	A'	3136	2987	13.79
3	A'	3073	2928	20.31
4	A'	3010	2867	60.19
5	A'	2996	2854	38.84
6	A'	1532	1459	3.22
7	A'	1514	1442	3.63
8	A'	1502	1431	5.40
9	A'	1496	1425	4.73
10	A'	1461	1391	10.48
11	A'	1418	1351	26.16
12	A'	1391	1325	12.68
13	A'	1298	1237	20.04
14	A'	1204	1147	248.13
15	A'	1166	1110	21.50
16	A'	1090	1038	4.38
17	A'	1067	1016	15.79
18	A'	915	871	12.82
19	A'	782	745	46.75
20	A'	487	464	0.64
21	A'	385	367	2.54
22	A'	270	257	3.33
23	A'	122	116	1.36
24	A"	3207	3055	4.70
25	A"	3166	3016	25.75
26	A"	3054	2909	27.74
27	A"	3034	2890	66.97
28	A"	1490	1420	8.32
29	A"	1313	1250	4.23
30	A"	1302	1241	0.38
31	A"	1222	1164	4.73
32	A"	1179	1123	4.45
33	A"	1066	1015	2.40
34	A"	818	779	0.65
35	A"	799	761	0.12
36	A"	226	215	1.30
37	A"	141	135	9.09
38	A"	56	54	0.01
39	A"	54i	51i	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.361	-0.267	0.000
Cl2	-2.674	0.960	0.000
C3	0.000	0.408	0.000
C4	3.246	-1.318	0.000
C5	2.300	-0.133	0.000
O6	0.967	-0.617	0.000
H7	4.285	-0.977	0.000
H8	-1.485	-0.884	0.890
H9	-1.485	-0.884	-0.890
H10	0.109	1.046	-0.890
H11	0.109	1.046	0.890
H12	3.082	-1.935	-0.887
H13	3.082	-1.935	0.887
H14	2.461	0.497	0.889
H15	2.461	0.497	-0.889

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7973	1.5193	4.7251	3.6634	2.3542	5.6908	1.0899	1.0899	2.1622	2.1622	4.8281	4.8281	3.9976	3.9976
Cl2	1.7973		2.7306	6.3433	5.0930	3.9683	7.2242	2.3680	2.3680	2.9231	2.9231	6.5043	6.5043	5.2323	5.2323
C3	1.5193	2.7306		3.6764	2.3629	1.4097	4.5037	2.1603	2.1603	1.1002	1.1002	3.9722	3.9722	2.6181	2.6181
C4	4.7251	6.3433	3.6764		1.5162	2.3841	1.0942	4.8330	4.8330	4.0275	4.0275	1.0930	1.0930	2.1676	2.1676
C5	3.6634	5.0930	2.3629	1.5162		1.4183	2.1572	3.9599	3.9599	2.6427	2.6427	2.1556	2.1556	1.1010	1.1010
O6	2.3542	3.9683	1.4097	2.3841	1.4183		3.3378	2.6218	2.6218	2.0724	2.0724	2.6452	2.6452	2.0648	2.0648
H7	5.6908	7.2242	4.5037	1.0942	2.1572	3.3378		5.8391	5.8391	4.7252	4.7252	1.7758	1.7758	2.5077	2.5077
H8	1.0899	2.3680	2.1603	4.8330	3.9599	2.6218	5.8391		1.7794	3.0710	2.5026	5.0118	4.6863	4.1805	4.5431
H9	1.0899	2.3680	2.1603	4.8330	3.9599	2.6218	5.8391	1.7794		2.5026	3.0710	4.6863	5.0118	4.5431	4.1805
H10	2.1622	2.9231	1.1002	4.0275	2.6427	2.0724	4.7252	3.0710	2.5026		1.7805	4.2103	4.5701	3.0000	2.4157
H11	2.1622	2.9231	1.1002	4.0275	2.6427	2.0724	4.7252	2.5026	3.0710	1.7805		4.5701	4.2103	2.4157	3.0000
H12	4.8281	6.5043	3.9722	1.0930	2.1556	2.6452	1.7758	5.0118	4.6863	4.2103	4.5701		1.7742	3.0746	2.5099
H13	4.8281	6.5043	3.9722	1.0930	2.1556	2.6452	1.7758	4.6863	5.0118	4.5701	4.2103	1.7742		2.5099	3.0746
H14	3.9976	5.2323	2.6181	2.1676	1.1010	2.0648	2.5077	4.1805	4.5431	3.0000	2.4157	3.0746	2.5099		1.7774
H15	3.9976	5.2323	2.6181	2.1676	1.1010	2.0648	2.5077	4.5431	4.1805	2.4157	3.0000	2.5099	3.0746	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.918	C1	C3	H10	110.239
C1	C3	H11	110.239	Cl2	C1	C3	110.553
Cl2	C1	H8	107.672	Cl2	C1	H9	107.672
C3	C1	H8	110.702	C3	C1	H9	110.702
C3	O6	C5	113.339	C4	C5	O6	108.622
C4	C5	H14	110.836	C4	C5	H15	110.836
C5	C4	H7	110.422	C5	C4	H12	110.361
C5	C4	H13	110.361	O6	C3	H10	110.716
O6	C3	H11	110.716	O6	C5	H14	109.441
O6	C5	H15	109.441	H7	C4	H12	108.568
H7	C4	H13	108.568	H8	C1	H9	109.441
H10	C3	H11	108.029	H12	C4	H13	108.501
H14	C5	H15	107.645

All results from a given calculation for C₄H₉ClO (1-Chloro-2-ethoxyethane)

using model chemistry: wB97X-D/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	-0.402
2	Cl	-0.041
3	C	-0.175
4	C	-0.604
5	C	0.089
6	O	-0.355
7	H	0.159
8	H	0.214
9	H	0.214
10	H	0.148
11	H	0.148
12	H	0.173
13	H	0.173
14	H	0.130
15	H	0.130

	x	y	z	Total
	2.227	-0.194	0.000	2.236
CHELPG
AIM
ESP

	x	y	z
x	11.475	-1.351	0.000
y	-1.351	9.056	0.000
z	0.000	0.000	7.907

<r²>	365.778
(<r²>)^1/2	19.125

All results from a given calculation for C4H9ClO (1-Chloro-2-ethoxyethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉ClO (1-Chloro-2-ethoxyethane)