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	-693.141277
Energy at 298.15K	-693.151575
Nuclear repulsion energy	290.766440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3020	20.26
2	A'	3103	2984	13.40
3	A'	3055	2937	15.63
4	A'	2982	2866	51.85
5	A'	2965	2851	31.03
6	A'	1531	1472	2.93
7	A'	1510	1452	5.32
8	A'	1494	1436	3.29
9	A'	1484	1426	2.71
10	A'	1445	1389	10.05
11	A'	1398	1344	17.11
12	A'	1378	1325	22.36
13	A'	1270	1221	18.45
14	A'	1185	1139	237.24
15	A'	1154	1109	27.93
16	A'	1078	1037	3.02
17	A'	1057	1016	12.64
18	A'	907	872	10.58
19	A'	778	748	42.43
20	A'	476	458	0.42
21	A'	377	362	2.26
22	A'	264	254	2.91
23	A'	121	116	1.21
24	A"	3171	3048	5.59
25	A"	3142	3021	21.99
26	A"	3017	2901	29.04
27	A"	2997	2882	62.72
28	A"	1477	1420	5.20
29	A"	1295	1245	3.09
30	A"	1291	1241	0.10
31	A"	1216	1169	5.69
32	A"	1177	1132	2.90
33	A"	1055	1014	1.68
34	A"	818	786	1.05
35	A"	796	766	0.41
36	A"	246	236	0.75
37	A"	149	143	6.49
38	A"	87	84	1.95
39	A"	57	54	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.358	-0.274	0.000
Cl2	-2.661	0.954	0.000
C3	0.000	0.402	0.000
C4	3.238	-1.303	0.000
C5	2.284	-0.126	0.000
O6	0.962	-0.618	0.000
H7	4.274	-0.952	0.000
H8	-1.489	-0.891	0.890
H9	-1.489	-0.891	-0.890
H10	0.097	1.048	-0.888
H11	0.097	1.048	0.888
H12	3.081	-1.924	-0.886
H13	3.081	-1.924	0.886
H14	2.452	0.509	0.886
H15	2.452	0.509	-0.886

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7898	1.5174	4.7100	3.6455	2.3458	5.6731	1.0907	1.0907	2.1575	2.1575	4.8187	4.8187	3.9896	3.9896
Cl2	1.7898		2.7174	6.3155	5.0614	3.9491	7.1920	2.3601	2.3601	2.8991	2.8991	6.4837	6.4837	5.2079	5.2079
C3	1.5174	2.7174		3.6593	2.3444	1.4022	4.4835	2.1634	2.1634	1.1024	1.1024	3.9612	3.9612	2.6093	2.6093
C4	4.7100	6.3155	3.6593		1.5146	2.3766	1.0939	4.8269	4.8269	4.0221	4.0221	1.0936	1.0936	2.1650	2.1650
C5	3.6455	5.0614	2.3444	1.5146		1.4105	2.1546	3.9509	3.9509	2.6361	2.6361	2.1571	2.1571	1.1034	1.1034
O6	2.3458	3.9491	1.4022	2.3766	1.4105		3.3288	2.6214	2.6214	2.0764	2.0764	2.6424	2.6424	2.0678	2.0678
H7	5.6731	7.1920	4.4835	1.0939	2.1546	3.3288		5.8312	5.8312	4.7153	4.7153	1.7755	1.7755	2.4983	2.4983
H8	1.0907	2.3601	2.1634	4.8269	3.9509	2.6214	5.8312		1.7793	3.0718	2.5051	5.0104	4.6851	4.1820	4.5434
H9	1.0907	2.3601	2.1634	4.8269	3.9509	2.6214	5.8312	1.7793		2.5051	3.0718	4.6851	5.0104	4.5434	4.1820
H10	2.1575	2.8991	1.1024	4.0221	2.6361	2.0764	4.7153	3.0718	2.5051		1.7762	4.2114	4.5700	2.9971	2.4154
H11	2.1575	2.8991	1.1024	4.0221	2.6361	2.0764	4.7153	2.5051	3.0718	1.7762		4.5700	4.2114	2.4154	2.9971
H12	4.8187	6.4837	3.9612	1.0936	2.1571	2.6424	1.7755	5.0104	4.6851	4.2114	4.5700		1.7728	3.0756	2.5133
H13	4.8187	6.4837	3.9612	1.0936	2.1571	2.6424	1.7755	4.6851	5.0104	4.5700	4.2114	1.7728		2.5133	3.0756
H14	3.9896	5.2079	2.6093	2.1650	1.1034	2.0678	2.4983	4.1820	4.5434	2.9971	2.4154	3.0756	2.5133		1.7726
H15	3.9896	5.2079	2.6093	2.1650	1.1034	2.0678	2.4983	4.5434	4.1820	2.4154	2.9971	2.5133	3.0756	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.864	C1	C3	H10	109.878
C1	C3	H11	109.878	Cl2	C1	C3	110.234
Cl2	C1	H8	107.545	Cl2	C1	H9	107.545
C3	C1	H8	111.041	C3	C1	H9	111.041
C3	O6	C5	112.920	C4	C5	O6	108.624
C4	C5	H14	110.588	C4	C5	H15	110.588
C5	C4	H7	110.332	C5	C4	H12	110.553
C5	C4	H13	110.553	O6	C3	H10	111.445
O6	C3	H11	111.445	O6	C5	H14	110.080
O6	C5	H15	110.080	H7	C4	H12	108.516
H7	C4	H13	108.516	H8	C1	H9	109.308
H10	C3	H11	107.345	H12	C4	H13	108.301
H14	C5	H15	106.877

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.251
2	Cl	-0.167
3	C	-0.077
4	C	-0.452
5	C	-0.074
6	O	-0.269
7	H	0.142
8	H	0.181
9	H	0.181
10	H	0.128
11	H	0.128
12	H	0.152
13	H	0.152
14	H	0.113
15	H	0.113

	x	y	z	Total
	2.052	-0.381	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	11.401	-1.435	0.000
y	-1.435	8.468	0.000
z	0.000	0.000	7.467

<r²>	363.910
(<r²>)^1/2	19.076

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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