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	-308.716699
Energy at 298.15K	-308.728387
Nuclear repulsion energy	253.727796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3009	0.00
2	A_g	3001	2865	0.00
3	A_g	2990	2855	0.00
4	A_g	1540	1471	0.00
5	A_g	1513	1445	0.00
6	A_g	1494	1426	0.00
7	A_g	1454	1388	0.00
8	A_g	1253	1196	0.00
9	A_g	1203	1149	0.00
10	A_g	1096	1047	0.00
11	A_g	1046	999	0.00
12	A_g	401	383	0.00
13	A_g	333	318	0.00
14	A_u	3052	2914	13.07
15	A_u	3047	2909	232.64
16	A_u	1495	1428	12.20
17	A_u	1244	1187	12.95
18	A_u	1182	1129	2.11
19	A_u	838	800	0.24
20	A_u	253	241	7.92
21	A_u	104	100	7.96
22	A_u	70	67	3.09
23	B_g	3048	2911	0.00
24	B_g	3025	2888	0.00
25	B_g	1495	1428	0.00
26	B_g	1297	1239	0.00
27	B_g	1201	1147	0.00
28	B_g	1158	1106	0.00
29	B_g	238	227	0.00
30	B_g	131	125	0.00
31	B_u	3152	3009	61.39
32	B_u	3004	2868	129.88
33	B_u	2991	2856	89.79
34	B_u	1547	1477	2.36
35	B_u	1514	1446	24.22
36	B_u	1485	1418	5.07
37	B_u	1363	1301	33.99
38	B_u	1241	1185	274.91
39	B_u	1194	1140	118.25
40	B_u	1002	957	61.58
41	B_u	503	481	4.18
42	B_u	144	137	3.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.430	1.733	0.000
O2	-0.430	-1.733	0.000
C3	0.271	-2.947	0.000
C4	-0.271	2.947	0.000
C5	-0.430	0.623	0.000
C6	0.430	-0.623	0.000
H7	0.466	3.751	0.000
H8	-0.466	-3.751	0.000
H9	0.909	-3.051	0.890
H10	0.909	-3.051	-0.890
H11	-0.909	3.051	0.890
H12	-0.909	3.051	-0.890
H13	-1.082	0.621	0.887
H14	-1.082	0.621	-0.887
H15	1.082	-0.621	0.887
H16	1.082	-0.621	-0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5706	4.6827	1.4019	1.4040	2.3555	2.0187	5.5567	4.8891	4.8891	2.0785	2.0785	2.0754	2.0754	2.5986	2.5986
O2	3.5706		1.4019	4.6827	2.3555	1.4040	5.5567	2.0187	2.0785	2.0785	4.8891	4.8891	2.5986	2.5986	2.0754	2.0754
C3	4.6827	1.4019		5.9191	3.6379	2.3299	6.7012	1.0907	1.0999	1.0999	6.1771	6.1771	3.9177	3.9177	2.6181	2.6181
C4	1.4019	4.6827	5.9191		2.3299	3.6379	1.0907	6.7012	6.1771	6.1771	1.0999	1.0999	2.6181	2.6181	3.9177	3.9177
C5	1.4040	2.3555	3.6379	2.3299		1.5132	3.2543	4.3740	4.0096	4.0096	2.6299	2.6299	1.1007	1.1007	2.1490	2.1490
C6	2.3555	1.4040	2.3299	3.6379	1.5132		4.3740	3.2543	2.6299	2.6299	4.0096	4.0096	2.1490	2.1490	1.1007	1.1007
H7	2.0187	5.5567	6.7012	1.0907	3.2543	4.3740		7.5601	6.8741	6.8741	1.7813	1.7813	3.6028	3.6028	4.5036	4.5036
H8	5.5567	2.0187	1.0907	6.7012	4.3740	3.2543	7.5601		1.7813	1.7813	6.8741	6.8741	4.5036	4.5036	3.6028	3.6028
H9	4.8891	2.0785	1.0999	6.1771	4.0096	2.6299	6.8741	1.7813		1.7802	6.3661	6.6103	4.1765	4.5388	2.4357	3.0150
H10	4.8891	2.0785	1.0999	6.1771	4.0096	2.6299	6.8741	1.7813	1.7802		6.6103	6.3661	4.5388	4.1765	3.0150	2.4357
H11	2.0785	4.8891	6.1771	1.0999	2.6299	4.0096	1.7813	6.8741	6.3661	6.6103		1.7802	2.4357	3.0150	4.1765	4.5388
H12	2.0785	4.8891	6.1771	1.0999	2.6299	4.0096	1.7813	6.8741	6.6103	6.3661	1.7802		3.0150	2.4357	4.5388	4.1765
H13	2.0754	2.5986	3.9177	2.6181	1.1007	2.1490	3.6028	4.5036	4.1765	4.5388	2.4357	3.0150		1.7737	2.4948	3.0611
H14	2.0754	2.5986	3.9177	2.6181	1.1007	2.1490	3.6028	4.5036	4.5388	4.1765	3.0150	2.4357	1.7737		3.0611	2.4948
H15	2.5986	2.0754	2.6181	3.9177	2.1490	1.1007	4.5036	3.6028	2.4357	3.0150	4.1765	4.5388	2.4948	3.0611		1.7737
H16	2.5986	2.0754	2.6181	3.9177	2.1490	1.1007	4.5036	3.6028	3.0150	2.4357	4.5388	4.1765	3.0611	2.4948	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.507	O1	C4	H11	111.793
O1	C4	H12	111.793	O1	C5	C6	107.639
O1	C5	H13	111.332	O1	C5	H14	111.332
O2	C3	H8	107.507	O2	C3	H9	111.793
O2	C3	H10	111.793	O2	C6	C5	107.639
O2	C6	H15	111.332	O2	C6	H16	111.332
C3	O2	C6	112.270	C4	O1	C5	112.270
C5	C6	H15	109.590	C5	C6	H16	109.590
C6	C5	H13	109.590	C6	C5	H14	109.590
H7	C4	H11	108.811	H7	C4	H12	108.811
H8	C3	H9	108.811	H8	C3	H10	108.811
H9	C3	H10	108.052	H11	C4	H12	108.052
H13	C5	H14	107.350	H15	C6	H16	107.350

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)

using model chemistry: B1B95/6-31G**

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
1	O	-0.490
2	O	-0.490
3	C	-0.096
4	C	-0.096
5	C	0.028
6	C	0.028
7	H	0.131
8	H	0.131
9	H	0.105
10	H	0.105
11	H	0.105
12	H	0.105
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109

	x	y	z
x	6.828	-0.146	0.000
y	-0.146	9.754	0.000
z	0.000	0.000	6.780

<r²>	267.086
(<r²>)^1/2	16.343

All results from a given calculation for C4H10O2 (Ethane, 1,2-dimethoxy-)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)