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	-228.045227
Energy at 298.15K
Nuclear repulsion energy	129.474027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	3017	0.00
2	A_g	3032	2938	0.00
3	A_g	1599	1550	0.00
4	A_g	1487	1441	0.00
5	A_g	1230	1192	0.00
6	A_g	1031	1000	0.00
7	A_g	818	792	0.00
8	A_g	445	432	0.00
9	A_u	3098	3003	81.97
10	A_u	1546	1499	6.17
11	A_u	1159	1123	0.23
12	A_u	188	182	2.95
13	A_u	28i	27i	14.30
14	B_g	3097	3002	0.00
15	B_g	1547	1499	0.00
16	B_g	1164	1129	0.00
17	B_g	235	228	0.00
18	B_u	3112	3016	38.84
19	B_u	3030	2936	50.62
20	B_u	1594	1545	16.71
21	B_u	1472	1427	14.66
22	B_u	1151	1116	0.27
23	B_u	978	948	60.45
24	B_u	278	269	14.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.478	0.607	0.000
O2	0.478	-0.607	0.000
C3	0.478	1.734	0.000
C4	-0.478	-1.734	0.000
H5	-0.154	2.631	0.000
H6	1.107	1.708	0.898
H7	1.107	1.708	-0.898
H8	0.154	-2.631	0.000
H9	-1.107	-1.708	0.898
H10	-1.107	-1.708	-0.898

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5447	1.4777	2.3405	2.0498	2.1286	2.1286	3.2987	2.5612	2.5612
O2	1.5447		2.3405	1.4777	3.2987	2.5612	2.5612	2.0498	2.1286	2.1286
C3	1.4777	2.3405		3.5969	1.0973	1.0970	1.0970	4.3766	3.8939	3.8939
C4	2.3405	1.4777	3.5969		4.3766	3.8939	3.8939	1.0973	1.0970	1.0970
H5	2.0498	3.2987	1.0973	4.3766		1.8025	1.8025	5.2707	4.5319	4.5319
H6	2.1286	2.5612	1.0970	3.8939	1.8025		1.7966	4.5319	4.0703	4.4491
H7	2.1286	2.5612	1.0970	3.8939	1.8025	1.7966		4.5319	4.4491	4.0703
H8	3.2987	2.0498	4.3766	1.0973	5.2707	4.5319	4.5319		1.8025	1.8025
H9	2.5612	2.1286	3.8939	1.0970	4.5319	4.0703	4.4491	1.8025		1.7966
H10	2.5612	2.1286	3.8939	1.0970	4.5319	4.4491	4.0703	1.8025	1.7966

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: QCISD/3-21G

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	101.477	O1	C3	H5	104.537
O1	C3	H6	110.659	O1	C3	H7	110.659
O2	O1	C3	101.477	O2	C4	H8	104.537
O2	C4	H9	110.659	O2	C4	H10	110.659
H5	C3	H6	110.467	H5	C3	H7	110.467
H6	C3	H7	109.948	H8	C4	H9	110.467
H8	C4	H10	110.467	H9	C4	H10	109.948

	hartrees
Energy at 0K	-228.045442
Energy at 298.15K	-228.052411
Nuclear repulsion energy	130.055851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3015	1.33
2	A	3097	3002	62.56
3	A	3030	2936	11.92
4	A	1594	1545	0.05
5	A	1553	1505	5.00
6	A	1494	1448	0.00
7	A	1210	1173	0.44
8	A	1162	1126	0.04
9	A	1017	986	3.11
10	A	812	787	0.91
11	A	427	414	2.84
12	A	223	216	1.32
13	A	41	40	10.34
14	B	3111	3015	41.22
15	B	3096	3000	14.40
16	B	3028	2935	36.26
17	B	1590	1541	14.40
18	B	1553	1505	1.74
19	B	1478	1432	17.32
20	B	1171	1135	0.12
21	B	1155	1120	0.66
22	B	959	929	44.87
23	B	376	364	9.61
24	B	229	222	4.52

Atom	x (Å)	y (Å)	z (Å)
O1	0.443	0.631	-0.363
O2	-0.443	-0.631	-0.363
C3	-0.443	1.631	0.274
C4	0.443	-1.631	0.274
H5	0.140	2.560	0.268
H6	-1.364	1.757	-0.308
H7	-0.688	1.340	1.304
H8	-0.140	-2.560	0.268
H9	1.364	-1.757	-0.308
H10	0.688	-1.340	1.304

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5420	1.4807	2.3495	2.0524	2.1303	2.1363	3.3046	2.5596	2.5934
O2	1.5420		2.3495	1.4807	3.3046	2.5596	2.5934	2.0524	2.1303	2.1363
C3	1.4807	2.3495		3.3797	1.0975	1.0963	1.0976	4.2015	3.8833	3.3419
C4	2.3495	1.4807	3.3797		4.2015	3.8833	3.3419	1.0975	1.0963	1.0976
H5	2.0524	3.3046	1.0975	4.2015		1.8000	1.8018	5.1276	4.5236	4.0726
H6	2.1303	2.5596	1.0963	3.8833	1.8000		1.7966	4.5236	4.4485	4.0499
H7	2.1363	2.5934	1.0976	3.3419	1.8018	1.7966		4.0726	4.0499	3.0134
H8	3.3046	2.0524	4.2015	1.0975	5.1276	4.5236	4.0726		1.8000	1.8018
H9	2.5596	2.1303	3.8833	1.0963	4.5236	4.4485	4.0499	1.8000		1.7966
H10	2.5934	2.1363	3.3419	1.0976	4.0726	4.0499	3.0134	1.8018	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.005	O1	C3	H5	104.528
O1	C3	H6	110.629	O1	C3	H7	111.031
O2	O1	C3	102.005	O2	C4	H8	104.528
O2	C4	H9	110.629	O2	C4	H10	111.031
H5	C3	H6	110.267	H5	C3	H7	110.330
H6	C3	H7	109.947	H8	C4	H9	110.267
H8	C4	H10	110.330	H9	C4	H10	109.947

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)