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	-692.823795
Energy at 298.15K
HF Energy	-692.541665
Nuclear repulsion energy	289.969839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3008	24.78
2	A'	3152	2990	14.76
3	A'	3094	2935	15.82
4	A'	3035	2879	51.45
5	A'	3019	2864	29.93
6	A'	1587	1505	0.81
7	A'	1569	1488	5.42
8	A'	1551	1472	3.94
9	A'	1541	1462	3.24
10	A'	1488	1412	14.18
11	A'	1453	1379	9.03
12	A'	1422	1349	33.47
13	A'	1322	1254	31.65
14	A'	1188	1127	121.49
15	A'	1169	1109	122.46
16	A'	1098	1042	1.27
17	A'	1061	1006	14.84
18	A'	920	873	15.36
19	A'	777	737	47.18
20	A'	485	460	0.66
21	A'	382	362	2.76
22	A'	270	256	3.32
23	A'	124	118	1.41
24	A"	3217	3052	7.75
25	A"	3179	3016	25.86
26	A"	3074	2916	39.36
27	A"	3054	2897	62.81
28	A"	1535	1457	5.16
29	A"	1329	1261	1.45
30	A"	1326	1258	0.66
31	A"	1248	1184	6.14
32	A"	1210	1148	3.28
33	A"	1096	1040	2.53
34	A"	844	800	0.53
35	A"	822	780	0.24
36	A"	262	249	1.01
37	A"	159	151	8.09
38	A"	89	84	2.40
39	A"	63	60	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.350	-0.279	0.000
Cl2	-2.682	0.931	0.000
C3	0.000	0.418	0.000
C4	3.244	-1.298	0.000
C5	2.300	-0.110	0.000
O6	0.972	-0.600	0.000
H7	4.283	-0.958	0.000
H8	-1.462	-0.898	0.889
H9	-1.462	-0.898	-0.889
H10	0.089	1.062	-0.888
H11	0.089	1.062	0.888
H12	3.078	-1.915	-0.886
H13	3.078	-1.915	0.886
H14	2.474	0.520	0.886
H15	2.474	0.520	-0.886

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7994	1.5190	4.7055	3.6541	2.3440	5.6738	1.0890	1.0890	2.1572	2.1572	4.8030	4.8030	4.0056	4.0056
Cl2	1.7994		2.7302	6.3311	5.0897	3.9617	7.2165	2.3710	2.3710	2.9119	2.9119	6.4855	6.4855	5.2474	5.2474
C3	1.5190	2.7302		3.6700	2.3603	1.4079	4.4988	2.1587	2.1587	1.1002	1.1002	3.9628	3.9628	2.6300	2.6300
C4	4.7055	6.3311	3.6700		1.5169	2.3767	1.0934	4.8064	4.8064	4.0390	4.0390	1.0924	1.0924	2.1640	2.1640
C5	3.6541	5.0897	2.3603	1.5169		1.4159	2.1564	3.9457	3.9457	2.6560	2.6560	2.1557	2.1557	1.1012	1.1012
O6	2.3440	3.9617	1.4079	2.3767	1.4159		3.3304	2.6086	2.6086	2.0811	2.0811	2.6362	2.6362	2.0728	2.0728
H7	5.6738	7.2165	4.4988	1.0934	2.1564	3.3304		5.8143	5.8143	4.7395	4.7395	1.7757	1.7757	2.4985	2.4985
H8	1.0890	2.3710	2.1587	4.8064	3.9457	2.6086	5.8143		1.7780	3.0662	2.4987	4.9802	4.6531	4.1838	4.5449
H9	1.0890	2.3710	2.1587	4.8064	3.9457	2.6086	5.8143	1.7780		2.4987	3.0662	4.6531	4.9802	4.5449	4.1838
H10	2.1572	2.9119	1.1002	4.0390	2.6560	2.0811	4.7395	3.0662	2.4987		1.7761	4.2187	4.5766	3.0219	2.4462
H11	2.1572	2.9119	1.1002	4.0390	2.6560	2.0811	4.7395	2.4987	3.0662	1.7761		4.5766	4.2187	2.4462	3.0219
H12	4.8030	6.4855	3.9628	1.0924	2.1557	2.6362	1.7757	4.9802	4.6531	4.2187	4.5766		1.7724	3.0715	2.5086
H13	4.8030	6.4855	3.9628	1.0924	2.1557	2.6362	1.7757	4.6531	4.9802	4.5766	4.2187	1.7724		2.5086	3.0715
H14	4.0056	5.2474	2.6300	2.1640	1.1012	2.0728	2.4985	4.1838	4.5449	3.0219	2.4462	3.0715	2.5086		1.7724
H15	4.0056	5.2474	2.6300	2.1640	1.1012	2.0728	2.4985	4.5449	4.1838	2.4462	3.0219	2.5086	3.0715	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.360	C1	C3	H10	109.865
C1	C3	H11	109.865	Cl2	C1	C3	110.439
Cl2	C1	H8	107.795	Cl2	C1	H9	107.795
C3	C1	H8	110.644	C3	C1	H9	110.644
C3	O6	C5	113.415	C4	C5	O6	108.217
C4	C5	H14	110.485	C4	C5	H15	110.485
C5	C4	H7	110.349	C5	C4	H12	110.346
C5	C4	H13	110.346	O6	C3	H10	111.561
O6	C3	H11	111.561	O6	C5	H14	110.242
O6	C5	H15	110.242	H7	C4	H12	108.657
H7	C4	H13	108.657	H8	C1	H9	109.435
H10	C3	H11	107.636	H12	C4	H13	108.428
H14	C5	H15	107.178

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

using model chemistry: B2PLYP=FULLultrafine/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

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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