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	-59.004205
Energy at 298.15K	-59.015947
Nuclear repulsion energy	144.250452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3291	3003	0.00
2	A_g	3164	2887	0.00
3	A_g	3131	2857	0.00
4	A_g	1662	1517	0.00
5	A_g	1640	1497	0.00
6	A_g	1607	1466	0.00
7	A_g	1569	1431	0.00
8	A_g	1329	1213	0.00
9	A_g	1250	1141	0.00
10	A_g	1159	1058	0.00
11	A_g	1058	965	0.00
12	A_g	404	369	0.00
13	A_g	330	301	0.00
14	A_u	3237	2954	168.64
15	A_u	3209	2928	145.59
16	A_u	1629	1486	15.74
17	A_u	1328	1211	23.96
18	A_u	1259	1149	6.05
19	A_u	906	827	0.80
20	A_u	222	202	20.67
21	A_u	108	98	14.66
22	A_u	68	62	7.91
23	B_g	3210	2929	0.00
24	B_g	3206	2925	0.00
25	B_g	1629	1486	0.00
26	B_g	1406	1283	0.00
27	B_g	1273	1162	0.00
28	B_g	1237	1129	0.00
29	B_g	203	185	0.00
30	B_g	113	103	0.00
31	B_u	3291	3003	96.08
32	B_u	3163	2886	125.96
33	B_u	3130	2856	140.07
34	B_u	1670	1524	7.12
35	B_u	1640	1496	21.23
36	B_u	1597	1457	4.30
37	B_u	1484	1354	36.75
38	B_u	1313	1198	163.70
39	B_u	1230	1122	317.75
40	B_u	989	902	68.29
41	B_u	512	467	7.18
42	B_u	150	137	7.69

Atom	x (Å)	y (Å)	z (Å)
O1	1.375	1.180	0.000
O2	-1.375	-1.180	0.000
C3	-1.599	-2.596	0.000
C4	1.599	2.596	0.000
C5	0.000	0.761	0.000
C6	0.000	-0.761	0.000
H7	2.670	2.744	0.000
H8	-2.670	-2.744	0.000
H9	-1.169	-3.057	0.888
H10	-1.169	-3.057	-0.888
H11	1.169	3.057	0.888
H12	1.169	3.057	-0.888
H13	-0.511	1.136	0.883
H14	-0.511	1.136	-0.883
H15	0.511	-1.136	0.883
H16	0.511	-1.136	-0.883

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6240	4.8070	1.4337	1.4374	2.3790	2.0302	5.6355	5.0214	5.0214	2.0863	2.0863	2.0835	2.0835	2.6249	2.6249
O2	3.6240		1.4337	4.8070	2.3790	1.4374	5.6355	2.0302	2.0863	2.0863	5.0214	5.0214	2.6249	2.6249	2.0835	2.0835
C3	4.8070	1.4337		6.0986	3.7189	2.4341	6.8368	1.0808	1.0888	1.0888	6.3570	6.3570	3.9865	3.9865	2.7144	2.7144
C4	1.4337	4.8070	6.0986		2.4341	3.7189	1.0808	6.8368	6.3570	6.3570	1.0888	1.0888	2.7144	2.7144	3.9865	3.9865
C5	1.4374	2.3790	3.7189	2.4341		1.5225	3.3256	4.4061	4.0907	4.0907	2.7250	2.7250	1.0873	1.0873	2.1543	2.1543
C6	2.3790	1.4374	2.4341	3.7189	1.5225		4.4061	3.3256	2.7250	2.7250	4.0907	4.0907	2.1543	2.1543	1.0873	1.0873
H7	2.0302	5.6355	6.8368	1.0808	3.3256	4.4061		7.6569	7.0126	7.0126	1.7716	1.7716	3.6725	3.6725	4.5267	4.5267
H8	5.6355	2.0302	1.0808	6.8368	4.4061	3.3256	7.6569		1.7716	1.7716	7.0126	7.0126	4.5267	4.5267	3.6725	3.6725
H9	5.0214	2.0863	1.0888	6.3570	4.0907	2.7250	7.0126	1.7716		1.7755	6.5458	6.7824	4.2442	4.5989	2.5525	3.1067
H10	5.0214	2.0863	1.0888	6.3570	4.0907	2.7250	7.0126	1.7716	1.7755		6.7824	6.5458	4.5989	4.2442	3.1067	2.5525
H11	2.0863	5.0214	6.3570	1.0888	2.7250	4.0907	1.7716	7.0126	6.5458	6.7824		1.7755	2.5525	3.1067	4.2442	4.5989
H12	2.0863	5.0214	6.3570	1.0888	2.7250	4.0907	1.7716	7.0126	6.7824	6.5458	1.7755		3.1067	2.5525	4.5989	4.2442
H13	2.0835	2.6249	3.9865	2.7144	1.0873	2.1543	3.6725	4.5267	4.2442	4.5989	2.5525	3.1067		1.7667	2.4916	3.0543
H14	2.0835	2.6249	3.9865	2.7144	1.0873	2.1543	3.6725	4.5267	4.5989	4.2442	3.1067	2.5525	1.7667		3.0543	2.4916
H15	2.6249	2.0835	2.7144	3.9865	2.1543	1.0873	4.5267	3.6725	2.5525	3.1067	4.2442	4.5989	2.4916	3.0543		1.7667
H16	2.6249	2.0835	2.7144	3.9865	2.1543	1.0873	4.5267	3.6725	3.1067	2.5525	4.5989	4.2442	3.0543	2.4916	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	106.853	O1	C4	H11	110.864
O1	C4	H12	110.864	O1	C5	C6	106.944
O1	C5	H13	110.459	O1	C5	H14	110.459
O2	C3	H8	106.853	O2	C3	H9	110.864
O2	C3	H10	110.864	O2	C6	C5	106.944
O2	C6	H15	110.459	O2	C6	H16	110.459
C3	O2	C6	115.951	C4	O1	C5	115.951
C5	C6	H15	110.158	C5	C6	H16	110.158
C6	C5	H13	110.158	C6	C5	H14	110.158
H7	C4	H11	109.485	H7	C4	H12	109.485
H8	C3	H9	109.485	H8	C3	H10	109.485
H9	C3	H10	109.250	H11	C4	H12	109.250
H13	C5	H14	108.660	H15	C6	H16	108.660

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

using model chemistry: HF/CEP-121G

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	-0.446
2	O	-0.446
3	C	-0.214
4	C	-0.214
5	C	-0.030
6	C	-0.030
7	H	0.166
8	H	0.166
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128

	x	y	z
x	7.609	1.162	0.000
y	1.162	8.332	0.000
z	0.000	0.000	6.580

<r²>	225.568
(<r²>)^1/2	15.019

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

using model chemistry: HF/CEP-121G

States and conformations

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