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	-693.118110
Energy at 298.15K	-693.128436
Nuclear repulsion energy	290.215622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3014	23.90
2	A'	3123	2988	15.35
3	A'	3070	2937	16.48
4	A'	3003	2873	55.63
5	A'	2986	2856	32.90
6	A'	1562	1494	1.67
7	A'	1541	1475	5.68
8	A'	1526	1460	4.69
9	A'	1516	1450	3.43
10	A'	1467	1404	13.00
11	A'	1428	1366	15.36
12	A'	1400	1340	27.62
13	A'	1303	1247	24.56
14	A'	1192	1140	223.70
15	A'	1166	1115	36.72
16	A'	1087	1040	1.94
17	A'	1062	1016	14.80
18	A'	916	876	11.72
19	A'	777	743	46.95
20	A'	480	459	0.53
21	A'	378	362	2.67
22	A'	267	255	3.48
23	A'	122	117	1.40
24	A"	3189	3051	7.72
25	A"	3155	3018	25.35
26	A"	3039	2907	37.42
27	A"	3018	2887	70.05
28	A"	1509	1444	6.21
29	A"	1314	1257	2.04
30	A"	1310	1253	0.55
31	A"	1233	1179	5.34
32	A"	1192	1140	4.11
33	A"	1080	1033	2.59
34	A"	830	794	1.16
35	A"	810	775	0.42
36	A"	256	244	0.90
37	A"	154	147	7.83
38	A"	86	82	2.18
39	A"	58	56	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.354	-0.278	0.000
Cl2	-2.675	0.939	0.000
C3	0.000	0.408	0.000
C4	3.247	-1.291	0.000
C5	2.292	-0.114	0.000
O6	0.968	-0.612	0.000
H7	4.285	-0.941	0.000
H8	-1.475	-0.899	0.890
H9	-1.475	-0.899	-0.890
H10	0.096	1.053	-0.889
H11	0.096	1.053	0.889
H12	3.090	-1.912	-0.887
H13	3.090	-1.912	0.887
H14	2.457	0.521	0.887
H15	2.457	0.521	-0.887

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7958	1.5184	4.7113	3.6503	2.3459	5.6777	1.0916	1.0916	2.1602	2.1602	4.8175	4.8175	3.9941	3.9941
Cl2	1.7958		2.7269	6.3275	5.0775	3.9589	7.2087	2.3682	2.3682	2.9124	2.9124	6.4922	6.4922	5.2249	5.2249
C3	1.5184	2.7269		3.6647	2.3512	1.4062	4.4920	2.1625	2.1625	1.1025	1.1025	3.9650	3.9650	2.6149	2.6149
C4	4.7113	6.3275	3.6647		1.5151	2.3781	1.0953	4.8208	4.8208	4.0263	4.0263	1.0946	1.0946	2.1662	2.1662
C5	3.6503	5.0775	2.3512	1.5151		1.4149	2.1569	3.9496	3.9496	2.6413	2.6413	2.1579	2.1579	1.1035	1.1035
O6	2.3459	3.9589	1.4062	2.3781	1.4149		3.3331	2.6155	2.6155	2.0789	2.0789	2.6424	2.6424	2.0708	2.0708
H7	5.6777	7.2087	4.4920	1.0953	2.1569	3.3331		5.8280	5.8280	4.7232	4.7232	1.7773	1.7773	2.5024	2.5024
H8	1.0916	2.3682	2.1625	4.8208	3.9496	2.6155	5.8280		1.7795	3.0729	2.5055	5.0022	4.6759	4.1804	4.5425
H9	1.0916	2.3682	2.1625	4.8208	3.9496	2.6155	5.8280	1.7795		2.5055	3.0729	4.6759	5.0022	4.5425	4.1804
H10	2.1602	2.9124	1.1025	4.0263	2.6413	2.0789	4.7232	3.0729	2.5055		1.7788	4.2137	4.5729	3.0025	2.4203
H11	2.1602	2.9124	1.1025	4.0263	2.6413	2.0789	4.7232	2.5055	3.0729	1.7788		4.5729	4.2137	2.4203	3.0025
H12	4.8175	6.4922	3.9650	1.0946	2.1579	2.6424	1.7773	5.0022	4.6759	4.2137	4.5729		1.7745	3.0772	2.5139
H13	4.8175	6.4922	3.9650	1.0946	2.1579	2.6424	1.7773	4.6759	5.0022	4.5729	4.2137	1.7745		2.5139	3.0772
H14	3.9941	5.2249	2.6149	2.1662	1.1035	2.0708	2.5024	4.1804	4.5425	3.0025	2.4203	3.0772	2.5139		1.7749
H15	3.9941	5.2249	2.6149	2.1662	1.1035	2.0708	2.5024	4.5425	4.1804	2.4203	3.0025	2.5139	3.0772	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.600	C1	C3	H10	110.002
C1	C3	H11	110.002	Cl2	C1	C3	110.451
Cl2	C1	H8	107.705	Cl2	C1	H9	107.705
C3	C1	H8	110.837	C3	C1	H9	110.837
C3	O6	C5	112.898	C4	C5	O6	108.462
C4	C5	H14	110.650	C4	C5	H15	110.650
C5	C4	H7	110.399	C5	C4	H12	110.525
C5	C4	H13	110.525	O6	C3	H10	111.349
O6	C3	H11	111.349	O6	C5	H14	110.007
O6	C5	H15	110.007	H7	C4	H12	108.510
H7	C4	H13	108.510	H8	C1	H9	109.199
H10	C3	H11	107.555	H12	C4	H13	108.304
H14	C5	H15	107.065

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

using model chemistry: B3PW91/6-31G*

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

Number	Element	Mulliken	ESP
1	C	-0.441	-0.205
2	Cl	-0.074	-0.173
3	C	-0.044	0.160
4	C	-0.524	-0.316
5	C	-0.056	0.295
6	O	-0.474	-0.382
7	H	0.170	0.081
8	H	0.228	0.152
9	H	0.228	0.152
10	H	0.163	0.035
11	H	0.163	0.035
12	H	0.184	0.094
13	H	0.184	0.094
14	H	0.147	-0.011
15	H	0.147	-0.011

	x	y	z	Total
	2.145	-0.314	0.000	2.167
CHELPG
AIM
ESP	2.165	-0.383	0.000	2.199

<r²>	365.351
(<r²>)^1/2	19.114

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

using model chemistry: B3PW91/6-31G*

States and conformations

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