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	-308.797448
Energy at 298.15K	-308.808984
Nuclear repulsion energy	267.079168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3042	12.91
2	A	3161	3029	22.73
3	A	3071	2943	24.46
4	A	3060	2933	90.46
5	A	3001	2876	58.08
6	A	2924	2802	64.05
7	A	1492	1429	3.48
8	A	1481	1419	0.27
9	A	1460	1399	19.21
10	A	1453	1393	4.21
11	A	1404	1346	71.02
12	A	1361	1304	3.06
13	A	1268	1215	26.72
14	A	1201	1151	43.05
15	A	1170	1121	1.12
16	A	1129	1081	9.00
17	A	1093	1047	46.68
18	A	857	822	6.48
19	A	538	516	5.86
20	A	448	430	11.56
21	A	252	241	2.35
22	A	176	169	1.37
23	A	58	56	3.73
24	A	3161	3029	17.30
25	A	3156	3024	31.29
26	A	3060	2932	14.88
27	A	2998	2873	67.48
28	A	1492	1430	6.08
29	A	1473	1412	8.09
30	A	1464	1403	6.15
31	A	1452	1392	0.08
32	A	1381	1323	70.67
33	A	1216	1166	276.62
34	A	1179	1130	180.13
35	A	1168	1119	0.14
36	A	1100	1054	3.11
37	A	927	889	6.59
38	A	464	445	1.85
39	A	347	332	1.00
40	A	235	225	0.06
41	A	198	190	0.02
42	A	46	44	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.477	-0.488	1.106
O2	-0.477	-0.488	-1.106
C3	-0.477	0.293	2.270
C4	-0.477	0.293	-2.270
C5	0.116	0.132	0.000
C6	1.623	-0.059	0.000
H7	0.540	0.495	2.652
H8	0.540	0.495	-2.652
H9	-1.025	-0.271	3.035
H10	-1.025	-0.271	-3.035
H11	-0.986	1.263	2.114
H12	-0.986	1.263	-2.114
H13	-0.142	1.216	0.000
H14	1.843	-1.135	0.000
H15	2.082	0.400	-0.887
H16	2.082	0.400	0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2125	1.4014	3.4652	1.3999	2.4122	2.0959	4.0161	2.0168	4.1830	2.0837	3.7006	2.0593	2.6507	3.3635	2.7180
O2	2.2125		3.4652	1.4014	1.3999	2.4122	4.0161	2.0959	4.1830	2.0168	3.7006	2.0837	2.0593	2.6507	2.7180	3.3635
C3	1.4014	3.4652		4.5393	2.3514	3.1122	1.1057	5.0300	1.0971	5.3627	1.1066	4.5181	2.4730	3.5461	4.0654	2.9109
C4	3.4652	1.4014	4.5393		2.3514	3.1122	5.0300	1.1057	5.3627	1.0971	4.5181	1.1066	2.4730	3.5461	2.9109	4.0654
C5	1.3999	1.3999	2.3514	2.3514		1.5192	2.7105	2.7105	3.2671	3.2671	2.6385	2.6385	1.1144	2.1421	2.1740	2.1740
C6	2.4122	2.4122	3.1122	3.1122	1.5192		2.9177	2.9177	4.0331	4.0331	3.6086	3.6086	2.1769	1.0983	1.0992	1.0992
H7	2.0959	4.0161	1.1057	5.0300	2.7105	2.9177		5.3044	1.7841	5.9482	1.7916	5.0628	2.8317	3.3747	3.8617	2.3456
H8	4.0161	2.0959	5.0300	1.1057	2.7105	2.9177	5.3044		5.9482	1.7841	5.0628	1.7916	2.8317	3.3747	2.3456	3.8617
H9	2.0168	4.1830	1.0971	5.3627	3.2671	4.0331	1.7841	5.9482		6.0702	1.7901	5.3725	3.4931	4.2641	5.0484	3.8362
H10	4.1830	2.0168	5.3627	1.0971	3.2671	4.0331	5.9482	1.7841	6.0702		5.3725	1.7901	3.4931	4.2641	3.8362	5.0484
H11	2.0837	3.7006	1.1066	4.5181	2.6385	3.6086	1.7916	5.0628	1.7901	5.3725		4.2272	2.2765	4.2688	4.3777	3.4153
H12	3.7006	2.0837	4.5181	1.1066	2.6385	3.6086	5.0628	1.7916	5.3725	1.7901	4.2272		2.2765	4.2688	3.4153	4.3777
H13	2.0593	2.0593	2.4730	2.4730	1.1144	2.1769	2.8317	2.8317	3.4931	3.4931	2.2765	2.2765		3.0767	2.5296	2.5296
H14	2.6507	2.6507	3.5461	3.5461	2.1421	1.0983	3.3747	3.3747	4.2641	4.2641	4.2688	4.2688	3.0767		1.7887	1.7887
H15	3.3635	2.7180	4.0654	2.9109	2.1740	1.0992	3.8617	2.3456	5.0484	3.8362	4.3777	3.4153	2.5296	1.7887		1.7742
H16	2.7180	3.3635	2.9109	4.0654	2.1740	1.0992	2.3456	3.8617	3.8362	5.0484	3.4153	4.3777	2.5296	1.7887	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.901	O1	C3	H9	107.011
O1	C3	H11	111.822	O1	C5	O2	104.415
O1	C5	C6	111.385	O1	C5	H13	109.455
O2	C4	H8	112.901	O2	C4	H10	107.011
O2	C4	H12	111.822	O2	C5	C6	111.385
O2	C5	H13	109.455	C3	O1	C5	114.147
C4	O2	C5	114.147	C5	C6	H14	108.776
C5	C6	H15	111.236	C5	C6	H16	111.236
C6	C5	H13	110.563	H7	C3	H9	108.171
H7	C3	H11	108.157	H8	C4	H10	108.171
H8	C4	H12	108.157	H9	C3	H11	108.643
H10	C4	H12	108.643	H14	C6	H15	108.965
H14	C6	H16	108.965	H15	C6	H16	107.612

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)

using model chemistry: mPW1PW91/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	O	-0.304
2	O	-0.304
3	C	0.065
4	C	0.065
5	C	0.188
6	C	-0.056
7	H	0.028
8	H	0.028
9	H	0.054
10	H	0.054
11	H	0.030
12	H	0.030
13	H	-0.010
14	H	0.058
15	H	0.038
16	H	0.038

	x	y	z	Total
	0.905	2.059	0.000	2.249
CHELPG
AIM
ESP

<r²>	198.112
(<r²>)^1/2	14.075

All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)