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	C2V	¹A₁
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-192.640701
Energy at 298.15K
HF Energy	-191.932279
Nuclear repulsion energy	126.691937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3086	3009
2	A₁	3044	2968
3	A₁	1525	1487
4	A₁	1478	1441
5	A₁	1347	1313
6	A₁	1031	1006
7	A₁	898	876
8	A₁	794	775
9	A₂	3097	3020
10	A₂	1222	1192
11	A₂	1140	1111
12	A₂	821	800
13	B₁	3152	3074
14	B₁	3094	3017
15	B₁	1181	1152
16	B₁	1121	1093
17	B₁	750	732
18	B₁	93i	91i
19	B₂	3037	2962
20	B₂	1498	1460
21	B₂	1288	1256
22	B₂	1240	1209
23	B₂	1000	976
24	B₂	941	918

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.085
C2	0.000	0.000	-1.083
C3	0.000	1.051	0.059
C4	0.000	-1.051	0.059
H5	0.899	0.000	-1.717
H6	-0.899	0.000	-1.717
H7	0.903	1.681	0.135
H8	-0.903	1.681	0.135
H9	-0.903	-1.681	0.135
H10	0.903	-1.681	0.135

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1682	1.4688	1.4688	2.9428	2.9428	2.1320	2.1320	2.1320	2.1320
C2	2.1682		1.5515	1.5515	1.1002	1.1002	2.2635	2.2635	2.2635	2.2635
C3	1.4688	1.5515		2.1011	2.2506	2.2506	1.1042	1.1042	2.8779	2.8779
C4	1.4688	1.5515	2.1011		2.2506	2.2506	2.8779	2.8779	1.1042	1.1042
H5	2.9428	1.1002	2.2506	2.2506		1.7987	2.5004	3.0826	3.0826	2.5004
H6	2.9428	1.1002	2.2506	2.2506	1.7987		3.0826	2.5004	2.5004	3.0826
H7	2.1320	2.2635	1.1042	2.8779	2.5004	3.0826		1.8069	3.8164	3.3616
H8	2.1320	2.2635	1.1042	2.8779	3.0826	2.5004	1.8069		3.3616	3.8164
H9	2.1320	2.2635	2.8779	1.1042	3.0826	2.5004	3.8164	3.3616		1.8069
H10	2.1320	2.2635	2.8779	1.1042	2.5004	3.0826	3.3616	3.8164	1.8069

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	C3	C2	91.719	O1	C3	H7	111.123
O1	C3	H8	111.123	O1	C4	C2	91.719
O1	C4	H9	111.123	O1	C4	H10	111.123
C2	C3	H7	115.907	C2	C3	H8	115.907
C2	C4	H9	115.907	C2	C4	H10	115.907
C3	O1	C4	91.328	C3	C2	C4	85.234
C3	C2	H5	115.082	C3	C2	H6	115.082
C4	C2	H5	115.082	C4	C2	H6	115.082
H5	C2	H6	109.653	H7	C3	H8	109.817
H9	C4	H10	109.817

	hartrees
Energy at 0K	-192.640879
Energy at 298.15K	-192.648150
HF Energy	-191.931816
Nuclear repulsion energy	126.904591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3150	3072
2	A'	3103	3026
3	A'	3081	3005
4	A'	3033	2958
5	A'	1524	1486
6	A'	1475	1439
7	A'	1345	1311
8	A'	1189	1159
9	A'	1132	1103
10	A'	1033	1008
11	A'	899	876
12	A'	840	819
13	A'	700	683
14	A'	118	115
15	A"	3105	3028
16	A"	3028	2952
17	A"	1495	1458
18	A"	1288	1256
19	A"	1248	1217
20	A"	1208	1178
21	A"	1133	1104
22	A"	987	963
23	A"	943	919
24	A"	819	799

Atom	x (Å)	y (Å)	z (Å)
O1	0.230	-1.059	0.000
C2	-0.062	1.079	0.000
C3	-0.062	-0.066	1.043
C4	-0.062	-0.066	-1.043
H5	0.871	1.662	0.000
H6	-0.930	1.757	0.000
H7	0.721	-0.054	1.819
H8	-1.049	-0.260	1.506
H9	0.721	-0.054	-1.819
H10	-1.049	-0.260	-1.506

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1577	1.4691	1.4691	2.7953	3.0447	2.1353	2.1305	2.1353	2.1305
C2	2.1577		1.5497	1.5497	1.1006	1.1007	2.2820	2.2439	2.2820	2.2439
C3	1.4691	1.5497		2.0870	2.2245	2.2727	1.1026	1.1063	2.9679	2.7405
C4	1.4691	1.5497	2.0870		2.2245	2.2727	2.9679	2.7405	1.1026	1.1063
H5	2.7953	1.1006	2.2245	2.2245		1.8037	2.5053	3.1063	2.5053	3.1063
H6	3.0447	1.1007	2.2727	2.2727	1.8037		3.0519	2.5200	3.0519	2.5200
H7	2.1353	2.2820	1.1026	2.9679	2.5053	3.0519		1.8091	3.6380	3.7724
H8	2.1305	2.2439	1.1063	2.7405	3.1063	2.5200	1.8091		3.7724	3.0122
H9	2.1353	2.2820	2.9679	1.1026	2.5053	3.0519	3.6380	3.7724		1.8091
H10	2.1305	2.2439	2.7405	1.1063	3.1063	2.5200	3.7724	3.0122	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.204	O1	C3	H7	111.458
O1	C3	H8	110.848	O1	C4	C2	91.204
O1	C4	H9	111.458	O1	C4	H10	110.848
C2	C3	H7	117.727	C2	C3	H8	114.273
C2	C4	H9	117.727	C2	C4	H10	114.273
C3	O1	C4	90.514	C3	C2	C4	84.648
C3	C2	H5	113.048	C3	C2	H6	117.061
C4	C2	H5	113.048	C4	C2	H6	117.061
H5	C2	H6	110.052	H7	C3	H8	109.963
H9	C4	H10	109.963

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)