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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-229.530937
Energy at 298.15K
Nuclear repulsion energy	133.317844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3048	0.00
2	A_g	3116	2927	0.00
3	A_g	1569	1473	0.00
4	A_g	1491	1400	0.00
5	A_g	1270	1193	0.00
6	A_g	1082	1016	0.00
7	A_g	815	766	0.00
8	A_g	483	454	0.00
9	A_u	3215	3020	63.43
10	A_u	1513	1421	11.20
11	A_u	1193	1121	3.33
12	A_u	216	203	3.63
13	A_u	16i	15i	14.01
14	B_g	3215	3020	0.00
15	B_g	1514	1422	0.00
16	B_g	1199	1126	0.00
17	B_g	269	253	0.00
18	B_u	3245	3048	25.02
19	B_u	3115	2926	79.81
20	B_u	1564	1469	21.10
21	B_u	1486	1396	4.30
22	B_u	1188	1116	7.94
23	B_u	1070	1005	97.15
24	B_u	306	287	14.75

Atom	x (Å)	y (Å)	z (Å)
O1	-0.450	0.589	0.000
O2	0.450	-0.589	0.000
C3	0.450	1.689	0.000
C4	-0.450	-1.689	0.000
H5	-0.196	2.562	0.000
H6	1.072	1.677	0.894
H7	1.072	1.677	-0.894
H8	0.196	-2.562	0.000
H9	-1.072	-1.677	0.894
H10	-1.072	-1.677	-0.894

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4831	1.4216	2.2777	1.9897	2.0737	2.0737	3.2171	2.5139	2.5139
O2	1.4831		2.2777	1.4216	3.2171	2.5139	2.5139	1.9897	2.0737	2.0737
C3	1.4216	2.2777		3.4954	1.0871	1.0889	1.0889	4.2586	3.8004	3.8004
C4	2.2777	1.4216	3.4954		4.2586	3.8004	3.8004	1.0871	1.0889	1.0889
H5	1.9897	3.2171	1.0871	4.2586		1.7866	1.7866	5.1398	4.4201	4.4201
H6	2.0737	2.5139	1.0889	3.8004	1.7866		1.7884	4.4201	3.9802	4.3635
H7	2.0737	2.5139	1.0889	3.8004	1.7866	1.7884		4.4201	4.3635	3.9802
H8	3.2171	1.9897	4.2586	1.0871	5.1398	4.4201	4.4201		1.7866	1.7866
H9	2.5139	2.0737	3.8004	1.0889	4.4201	3.9802	4.3635	1.7866		1.7884
H10	2.5139	2.0737	3.8004	1.0889	4.4201	4.3635	3.9802	1.7866	1.7884

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.261	O1	C3	H5	104.162
O1	C3	H6	110.684	O1	C3	H7	110.684
O2	O1	C3	103.261	O2	C4	H8	104.162
O2	C4	H9	110.684	O2	C4	H10	110.684
H5	C3	H6	110.380	H5	C3	H7	110.380
H6	C3	H7	110.401	H8	C4	H9	110.380
H8	C4	H10	110.380	H9	C4	H10	110.401

	hartrees
Energy at 0K	-229.530940
Energy at 298.15K	-229.537929
Nuclear repulsion energy	133.338019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3047	0.27
2	A	3215	3020	63.06
3	A	3116	2927	0.67
4	A	1568	1473	0.00
5	A	1514	1422	11.02
6	A	1491	1400	0.02
7	A	1269	1192	0.03
8	A	1194	1121	3.32
9	A	1082	1016	0.46
10	A	815	765	0.09
11	A	482	452	0.19
12	A	219	205	3.43
13	A	20	19	13.87
14	B	3244	3047	24.99
15	B	3215	3020	0.57
16	B	3115	2925	79.13
17	B	1563	1468	20.86
18	B	1514	1422	0.23
19	B	1486	1396	4.32
20	B	1199	1127	0.10
21	B	1188	1116	7.95
22	B	1069	1004	95.82
23	B	317	298	11.95
24	B	264	248	2.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.449	0.590	-0.078
O2	-0.449	-0.590	-0.078
C3	-0.449	1.684	0.059
C4	0.449	-1.684	0.059
H5	0.195	2.561	0.038
H6	-1.150	1.712	-0.773
H7	-0.985	1.627	1.005
H8	-0.195	-2.561	0.038
H9	1.150	-1.712	-0.773
H10	0.985	-1.627	1.005

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4828	1.4217	2.2786	1.9900	2.0733	2.0744	3.2178	2.5050	2.5255
O2	1.4828		2.2786	1.4217	3.2178	2.5050	2.5255	1.9900	2.0733	2.0744
C3	1.4217	2.2786		3.4862	1.0871	1.0890	1.0889	4.2525	3.8449	3.7306
C4	2.2786	1.4217	3.4862		4.2525	3.8449	3.7306	1.0871	1.0890	1.0889
H5	1.9900	3.2178	1.0871	4.2525		1.7854	1.7878	5.1358	4.4525	4.3701
H6	2.0733	2.5050	1.0890	3.8449	1.7854		1.7883	4.4525	4.1249	4.3441
H7	2.0744	2.5255	1.0889	3.7306	1.7878	1.7883		4.3701	4.3441	3.8041
H8	3.2178	1.9900	4.2525	1.0871	5.1358	4.4525	4.3701		1.7854	1.7878
H9	2.5050	2.0733	3.8449	1.0890	4.4525	4.1249	4.3441	1.7854		1.7883
H10	2.5255	2.0744	3.7306	1.0889	4.3701	4.3441	3.8041	1.7878	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.336	O1	C3	H5	104.179
O1	C3	H6	110.641	O1	C3	H7	110.736
O2	O1	C3	103.336	O2	C4	H8	104.179
O2	C4	H9	110.641	O2	C4	H10	110.736
H5	C3	H6	110.259	H5	C3	H7	110.485
H6	C3	H7	110.389	H8	C4	H9	110.259
H8	C4	H10	110.485	H9	C4	H10	110.389

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)