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	-307.475559
Energy at 298.15K	-307.486843
HF Energy	-306.889491
Nuclear repulsion energy	244.890482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3058	0.00
2	A_g	3019	2908	0.00
3	A_g	3002	2891	0.00
4	A_g	1554	1496	0.00
5	A_g	1539	1482	0.00
6	A_g	1493	1438	0.00
7	A_g	1452	1398	0.00
8	A_g	1208	1163	0.00
9	A_g	1122	1080	0.00
10	A_g	1047	1008	0.00
11	A_g	916	882	0.00
12	A_g	370	357	0.00
13	A_g	310	298	0.00
14	A_u	3100	2985	95.17
15	A_u	3093	2978	160.03
16	A_u	1524	1468	16.06
17	A_u	1206	1162	13.83
18	A_u	1146	1104	1.22
19	A_u	872	840	0.01
20	A_u	213	206	14.64
21	A_u	92	88	14.01
22	A_u	59	57	10.13
23	B_g	3092	2978	0.00
24	B_g	3075	2961	0.00
25	B_g	1525	1468	0.00
26	B_g	1307	1259	0.00
27	B_g	1165	1122	0.00
28	B_g	1134	1092	0.00
29	B_g	200	193	0.00
30	B_g	100	96	0.00
31	B_u	3175	3058	67.46
32	B_u	3022	2910	103.54
33	B_u	3001	2890	133.57
34	B_u	1557	1500	2.93
35	B_u	1539	1482	17.61
36	B_u	1487	1432	3.30
37	B_u	1369	1318	17.39
38	B_u	1185	1141	33.15
39	B_u	1080	1040	231.27
40	B_u	849	818	40.87
41	B_u	477	459	7.11
42	B_u	138	133	8.85

Atom	x (Å)	y (Å)	z (Å)
O1	1.428	1.172	0.000
O2	-1.428	-1.172	0.000
C3	-1.605	-2.641	0.000
C4	1.605	2.641	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.691	2.806	0.000
H8	-2.691	-2.806	0.000
H9	-1.151	-3.090	0.904
H10	-1.151	-3.090	-0.904
H11	1.151	3.090	0.904
H12	1.151	3.090	-0.904
H13	-0.509	1.157	0.903
H14	-0.509	1.157	-0.903
H15	0.509	-1.157	0.903
H16	0.509	-1.157	-0.903

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6950	4.8723	1.4792	1.4839	2.4095	2.0647	5.7262	5.0634	5.0634	2.1382	2.1382	2.1373	2.1373	2.6621	2.6621
O2	3.6950		1.4792	4.8723	2.4095	1.4839	5.7262	2.0647	2.1382	2.1382	5.0634	5.0634	2.6621	2.6621	2.1373	2.1373
C3	4.8723	1.4792		6.1806	3.7683	2.4661	6.9368	1.0985	1.1067	1.1067	6.4233	6.4233	4.0549	4.0549	2.7361	2.7361
C4	1.4792	4.8723	6.1806		2.4661	3.7683	1.0985	6.9368	6.4233	6.4233	1.1067	1.1067	2.7361	2.7361	4.0549	4.0549
C5	1.4839	2.4095	3.7683	2.4661		1.5370	3.3751	4.4739	4.1270	4.1270	2.7445	2.7445	1.1074	1.1074	2.1872	2.1872
C6	2.4095	1.4839	2.4661	3.7683	1.5370		4.4739	3.3751	2.7445	2.7445	4.1270	4.1270	2.1872	2.1872	1.1074	1.1074
H7	2.0647	5.7262	6.9368	1.0985	3.3751	4.4739		7.7751	7.0951	7.0951	1.8080	1.8080	3.7113	3.7113	4.6131	4.6131
H8	5.7262	2.0647	1.0985	6.9368	4.4739	3.3751	7.7751		1.8080	1.8080	7.0951	7.0951	4.6131	4.6131	3.7113	3.7113
H9	5.0634	2.1382	1.1067	6.4233	4.1270	2.7445	7.0951	1.8080		1.8078	6.5953	6.8386	4.2957	4.6603	2.5482	3.1240
H10	5.0634	2.1382	1.1067	6.4233	4.1270	2.7445	7.0951	1.8080	1.8078		6.8386	6.5953	4.6603	4.2957	3.1240	2.5482
H11	2.1382	5.0634	6.4233	1.1067	2.7445	4.1270	1.8080	7.0951	6.5953	6.8386		1.8078	2.5482	3.1240	4.2957	4.6603
H12	2.1382	5.0634	6.4233	1.1067	2.7445	4.1270	1.8080	7.0951	6.8386	6.5953	1.8078		3.1240	2.5482	4.6603	4.2957
H13	2.1373	2.6621	4.0549	2.7361	1.1074	2.1872	3.7113	4.6131	4.2957	4.6603	2.5482	3.1240		1.8066	2.5285	3.1076
H14	2.1373	2.6621	4.0549	2.7361	1.1074	2.1872	3.7113	4.6131	4.6603	4.2957	3.1240	2.5482	1.8066		3.1076	2.5285
H15	2.6621	2.1373	2.7361	4.0549	2.1872	1.1074	4.6131	3.7113	2.5482	3.1240	4.2957	4.6603	2.5285	3.1076		1.8066
H16	2.6621	2.1373	2.7361	4.0549	2.1872	1.1074	4.6131	3.7113	3.1240	2.5482	4.6603	4.2957	3.1076	2.5285	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	105.497	O1	C4	H11	110.733
O1	C4	H12	110.733	O1	C5	C6	105.791
O1	C5	H13	110.296	O1	C5	H14	110.296
O2	C3	H8	105.497	O2	C3	H9	110.733
O2	C3	H10	110.733	O2	C6	C5	105.791
O2	C6	H15	110.296	O2	C6	H16	110.296
C3	O2	C6	112.665	C4	O1	C5	112.665
C5	C6	H15	110.550	C5	C6	H16	110.550
C6	C5	H13	110.550	C6	C5	H14	110.550
H7	C4	H11	110.149	H7	C4	H12	110.149
H8	C3	H9	110.149	H8	C3	H10	110.149
H9	C3	H10	109.524	H11	C4	H12	109.524
H13	C5	H14	109.319	H15	C6	H16	109.319

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

using model chemistry: MP2/LANL2DZ

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

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

using model chemistry: MP2/LANL2DZ

States and conformations

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