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	-308.816360
Energy at 298.15K	-308.827844
Nuclear repulsion energy	266.881840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3022	31.16
2	A	3136	3019	23.90
3	A	3050	2936	29.94
4	A	3034	2921	109.60
5	A	2986	2874	74.61
6	A	2915	2807	63.07
7	A	1526	1469	6.31
8	A	1517	1460	3.80
9	A	1497	1441	16.71
10	A	1485	1430	4.65
11	A	1416	1363	65.56
12	A	1380	1328	8.87
13	A	1267	1220	22.40
14	A	1191	1147	26.71
15	A	1179	1135	20.34
16	A	1137	1095	6.18
17	A	1082	1041	57.08
18	A	851	819	6.92
19	A	537	517	7.09
20	A	446	429	12.32
21	A	254	244	2.50
22	A	180	173	1.57
23	A	54	52	4.37
24	A	3136	3019	26.15
25	A	3118	3001	40.48
26	A	3034	2921	18.06
27	A	2983	2872	68.34
28	A	1526	1469	10.95
29	A	1506	1450	1.33
30	A	1497	1442	5.46
31	A	1485	1430	0.45
32	A	1406	1354	53.62
33	A	1221	1176	109.05
34	A	1186	1141	2.83
35	A	1168	1124	325.53
36	A	1096	1055	24.90
37	A	919	885	10.93
38	A	466	448	2.23
39	A	347	334	1.39
40	A	235	226	0.07
41	A	204	196	0.02
42	A	22	22	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.479	-0.485	1.110
O2	-0.479	-0.485	-1.110
C3	-0.479	0.300	2.275
C4	-0.479	0.300	-2.275
C5	0.119	0.130	0.000
C6	1.626	-0.073	0.000
H7	0.533	0.490	2.659
H8	0.533	0.490	-2.659
H9	-1.033	-0.259	3.030
H10	-1.033	-0.259	-3.030
H11	-0.978	1.267	2.113
H12	-0.978	1.267	-2.113
H13	-0.130	1.209	0.000
H14	1.836	-1.145	0.000
H15	2.090	0.377	-0.882
H16	2.090	0.377	0.882

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2198	1.4050	3.4751	1.4021	2.4148	2.0915	4.0223	2.0113	4.1830	2.0790	3.7019	2.0546	2.6510	3.3627	2.7187
O2	2.2198		3.4751	1.4050	1.4021	2.4148	4.0223	2.0915	4.1830	2.0113	3.7019	2.0790	2.0546	2.6510	2.7187	3.3627
C3	1.4050	3.4751		4.5509	2.3588	3.1221	1.0989	5.0408	1.0903	5.3636	1.0999	4.5215	2.4749	3.5532	4.0711	2.9230
C4	3.4751	1.4050	4.5509		2.3588	3.1221	5.0408	1.0989	5.3636	1.0903	4.5215	1.0999	2.4749	3.5532	2.9230	4.0711
C5	1.4021	1.4021	2.3588	2.3588		1.5210	2.7152	2.7152	3.2647	3.2647	2.6385	2.6385	1.1077	2.1389	2.1736	2.1736
C6	2.4148	2.4148	3.1221	3.1221	1.5210		2.9295	2.9295	4.0356	4.0356	3.6116	3.6116	2.1745	1.0921	1.0936	1.0936
H7	2.0915	4.0223	1.0989	5.0408	2.7152	2.9295		5.3180	1.7753	5.9481	1.7847	5.0657	2.8332	3.3827	3.8698	2.3648
H8	4.0223	2.0915	5.0408	1.0989	2.7152	2.9295	5.3180		5.9481	1.7753	5.0657	1.7847	2.8332	3.3827	2.3648	3.8698
H9	2.0113	4.1830	1.0903	5.3636	3.2647	4.0356	1.7753	5.9481		6.0602	1.7804	5.3650	3.4857	4.2661	5.0459	3.8430
H10	4.1830	2.0113	5.3636	1.0903	3.2647	4.0356	5.9481	1.7753	6.0602		5.3650	1.7804	3.4857	4.2661	3.8430	5.0459
H11	2.0790	3.7019	1.0999	4.5215	2.6385	3.6116	1.7847	5.0657	1.7804	5.3650		4.2265	2.2778	4.2665	4.3791	3.4233
H12	3.7019	2.0790	4.5215	1.0999	2.6385	3.6116	5.0657	1.7847	5.3650	1.7804	4.2265		2.2778	4.2665	3.4233	4.3791
H13	2.0546	2.0546	2.4749	2.4749	1.1077	2.1745	2.8332	2.8332	3.4857	3.4857	2.2778	2.2778		3.0672	2.5295	2.5295
H14	2.6510	2.6510	3.5532	3.5532	2.1389	1.0921	3.3827	3.3827	4.2661	4.2661	4.2665	4.2665	3.0672		1.7773	1.7773
H15	3.3627	2.7187	4.0711	2.9230	2.1736	1.0936	3.8698	2.3648	5.0459	3.8430	4.3791	3.4233	2.5295	1.7773		1.7644
H16	2.7187	3.3627	2.9230	4.0711	2.1736	1.0936	2.3648	3.8698	3.8430	5.0459	3.4233	4.3791	2.5295	1.7773	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.720	O1	C3	H9	106.735
O1	C3	H11	111.612	O1	C5	O2	104.670
O1	C5	C6	111.338	O1	C5	H13	109.332
O2	C4	H8	112.720	O2	C4	H10	106.735
O2	C4	H12	111.612	O2	C5	C6	111.338
O2	C5	H13	109.332	C3	O1	C5	114.337
C4	O2	C5	114.337	C5	C6	H14	108.766
C5	C6	H15	111.424	C5	C6	H16	111.424
C6	C5	H13	110.647	H7	C3	H9	108.378
H7	C3	H11	108.514	H8	C4	H10	108.378
H8	C4	H12	108.514	H9	C3	H11	108.758
H10	C4	H12	108.758	H14	C6	H15	108.808
H14	C6	H16	108.808	H15	C6	H16	107.545

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

using model chemistry: B3PW91/6-311G*

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	-0.315
2	O	-0.315
3	C	-0.468
4	C	-0.468
5	C	0.133
6	C	-0.656
7	H	0.200
8	H	0.200
9	H	0.229
10	H	0.229
11	H	0.202
12	H	0.202
13	H	0.158
14	H	0.237
15	H	0.217
16	H	0.217

	x	y	z	Total
	0.937	2.245	0.000	2.433
CHELPG
AIM
ESP

<r²>	198.803
(<r²>)^1/2	14.100

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

using model chemistry: B3PW91/6-311G*

States and conformations

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