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	-308.789408
Energy at 298.15K	-308.801104
HF Energy	-308.789408
Nuclear repulsion energy	266.974892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3022	21.91
2	A'	3170	3019	19.35
3	A'	3077	2930	40.69
4	A'	3069	2923	74.25
5	A'	3010	2866	66.20
6	A'	2920	2780	76.28
7	A'	1528	1455	5.99
8	A'	1517	1445	4.07
9	A'	1499	1427	19.35
10	A'	1485	1414	4.82
11	A'	1421	1353	61.11
12	A'	1379	1314	8.38
13	A'	1283	1221	24.35
14	A'	1200	1143	31.94
15	A'	1190	1133	2.08
16	A'	1136	1082	10.13
17	A'	1095	1043	51.87
18	A'	854	813	7.34
19	A'	540	514	7.89
20	A'	453	431	11.28
21	A'	259	246	3.23
22	A'	190	181	1.90
23	A'	81	77	5.59
24	A"	3170	3019	23.26
25	A"	3156	3005	31.47
26	A"	3069	2922	15.41
27	A"	3008	2865	71.06
28	A"	1529	1456	8.28
29	A"	1502	1431	0.01
30	A"	1494	1423	11.37
31	A"	1486	1415	0.47
32	A"	1401	1334	70.80
33	A"	1238	1179	286.04
34	A"	1191	1134	0.03
35	A"	1188	1132	148.08
36	A"	1101	1049	21.11
37	A"	936	891	5.49
38	A"	482	459	1.93
39	A"	359	342	1.18
40	A"	237	226	0.00
41	A"	202	193	0.01
42	A"	69	66	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.467	-0.509	1.113
O2	-0.467	-0.509	-1.113
C3	-0.467	0.256	2.298
C4	-0.467	0.256	-2.298
C5	0.091	0.141	0.000
C6	1.612	0.048	0.000
H7	0.550	0.459	2.661
H8	0.550	0.459	-2.661
H9	-0.995	-0.331	3.050
H10	-0.995	-0.331	-3.050
H11	-0.991	1.212	2.154
H12	-0.991	1.212	-2.154
H13	-0.236	1.200	0.000
H14	1.898	-1.007	0.000
H15	2.036	0.534	-0.883
H16	2.036	0.534	0.883

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2252	1.4103	3.4949	1.4041	2.4228	2.0899	4.0261	2.0163	4.2000	2.0786	3.7295	2.0518	2.6603	3.3671	2.7217
O2	2.2252		3.4949	1.4103	1.4041	2.4228	4.0261	2.0899	4.2000	2.0163	3.7295	2.0786	2.0518	2.6603	2.7217	3.3671
C3	1.4103	3.4949		4.5954	2.3672	3.1056	1.0987	5.0658	1.0908	5.4059	1.0997	4.5837	2.4948	3.5306	4.0573	2.8889
C4	3.4949	1.4103	4.5954		2.3672	3.1056	5.0658	1.0987	5.4059	1.0908	4.5837	1.0997	2.4948	3.5306	2.8889	4.0573
C5	1.4041	1.4041	2.3672	2.3672		1.5242	2.7188	2.7188	3.2722	3.2722	2.6377	2.6377	1.1075	2.1410	2.1725	2.1725
C6	2.4228	2.4228	3.1056	3.1056	1.5242		2.8944	2.8944	4.0307	4.0307	3.5737	3.5737	2.1776	1.0927	1.0938	1.0938
H7	2.0899	4.0261	1.0987	5.0658	2.7188	2.8944		5.3217	1.7788	5.9690	1.7879	5.1115	2.8716	3.3236	3.8437	2.3187
H8	4.0261	2.0899	5.0658	1.0987	2.7188	2.8944	5.3217		5.9690	1.7788	5.1115	1.7879	2.8716	3.3236	2.3187	3.8437
H9	2.0163	4.2000	1.0908	5.4059	3.2722	4.0307	1.7788	5.9690		6.1005	1.7842	5.4287	3.4963	4.2580	5.0410	3.8259
H10	4.2000	2.0163	5.4059	1.0908	3.2722	4.0307	5.9690	1.7788	6.1005		5.4287	1.7842	3.4963	4.2580	3.8259	5.0410
H11	2.0786	3.7295	1.0997	4.5837	2.6377	3.5737	1.7879	5.1115	1.7842	5.4287		4.3090	2.2829	4.2318	4.3416	3.3526
H12	3.7295	2.0786	4.5837	1.0997	2.6377	3.5737	5.1115	1.7879	5.4287	1.7842	4.3090		2.2829	4.2318	3.3526	4.3416
H13	2.0518	2.0518	2.4948	2.4948	1.1075	2.1776	2.8716	2.8716	3.4963	3.4963	2.2829	2.2829		3.0695	2.5272	2.5272
H14	2.6603	2.6603	3.5306	3.5306	2.1410	1.0927	3.3236	3.3236	4.2580	4.2580	4.2318	4.2318	3.0695		1.7816	1.7816
H15	3.3671	2.7217	4.0573	2.8889	2.1725	1.0938	3.8437	2.3187	5.0410	3.8259	4.3416	3.3526	2.5272	1.7816		1.7660
H16	2.7217	3.3671	2.8889	4.0573	2.1725	1.0938	2.3187	3.8437	3.8259	5.0410	3.3526	4.3416	2.5272	1.7816	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.217	O1	C3	H9	106.746
O1	C3	H11	111.217	O1	C5	O2	104.815
O1	C5	C6	111.589	O1	C5	H13	108.983
O2	C4	H8	112.217	O2	C4	H10	106.746
O2	C4	H12	111.217	O2	C5	C6	111.589
O2	C5	H13	108.983	C3	O1	C5	114.510
C4	O2	C5	114.510	C5	C6	H14	108.675
C5	C6	H15	111.097	C5	C6	H16	111.097
C6	C5	H13	110.681	H7	C3	H9	108.661
H7	C3	H11	108.833	H8	C4	H10	108.661
H8	C4	H12	108.833	H9	C3	H11	109.081
H10	C4	H12	109.081	H14	C6	H15	109.138
H14	C6	H16	109.138	H15	C6	H16	107.659

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

using model chemistry: wB97X-D/6-31+G**

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	-0.342
2	O	-0.342
3	C	-0.210
4	C	-0.210
5	C	0.116
6	C	-0.444
7	H	0.131
8	H	0.131
9	H	0.162
10	H	0.162
11	H	0.132
12	H	0.132
13	H	0.088
14	H	0.190
15	H	0.151
16	H	0.151

	x	y	z	Total
	0.989	2.521	0.000	2.708
CHELPG
AIM
ESP

	x	y	z
x	8.045	-0.040	0.000
y	-0.040	7.577	0.000
z	0.000	0.000	9.864

<r²>	199.210
(<r²>)^1/2	14.114

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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