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	-192.607794
Energy at 298.15K
HF Energy	-191.921555
Nuclear repulsion energy	127.691684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3132	3132
2	A₁	3093	3093
3	A₁	1585	1585
4	A₁	1532	1532
5	A₁	1399	1399
6	A₁	1053	1053
7	A₁	931	931
8	A₁	810	810
9	A₂	3142	3142
10	A₂	1248	1248
11	A₂	1168	1168
12	A₂	852	852
13	B₁	3194	3194
14	B₁	3140	3140
15	B₁	1209	1209
16	B₁	1154	1154
17	B₁	779	779
18	B₁	100i	100i
19	B₂	3086	3086
20	B₂	1557	1557
21	B₂	1330	1330
22	B₂	1283	1283
23	B₂	1041	1041
24	B₂	962	962

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.076
C3	0.000	1.042	0.060
C4	0.000	-1.042	0.060
H5	0.889	0.000	-1.705
H6	-0.889	0.000	-1.705
H7	0.892	1.668	0.132
H8	-0.892	1.668	0.132
H9	-0.892	-1.668	0.132
H10	0.892	-1.668	0.132

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1539	1.4573	1.4573	2.9218	2.9218	2.1151	2.1151	2.1151	2.1151
C2	2.1539		1.5415	1.5415	1.0891	1.0891	2.2449	2.2449	2.2449	2.2449
C3	1.4573	1.5415		2.0848	2.2343	2.2343	1.0924	1.0924	2.8548	2.8548
C4	1.4573	1.5415	2.0848		2.2343	2.2343	2.8548	2.8548	1.0924	1.0924
H5	2.9218	1.0891	2.2343	2.2343		1.7778	2.4819	3.0550	3.0550	2.4819
H6	2.9218	1.0891	2.2343	2.2343	1.7778		3.0550	2.4819	2.4819	3.0550
H7	2.1151	2.2449	1.0924	2.8548	2.4819	3.0550		1.7846	3.7839	3.3367
H8	2.1151	2.2449	1.0924	2.8548	3.0550	2.4819	1.7846		3.3367	3.7839
H9	2.1151	2.2449	2.8548	1.0924	3.0550	2.4819	3.7839	3.3367		1.7846
H10	2.1151	2.2449	2.8548	1.0924	2.4819	3.0550	3.3367	3.7839	1.7846

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: QCISD(T)=FULL/6-31+G**

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	91.780	O1	C3	H7	111.310
O1	C3	H8	111.310	O1	C4	C2	91.780
O1	C4	H9	111.310	O1	C4	H10	111.310
C2	C3	H7	115.878	C2	C3	H8	115.878
C2	C4	H9	115.878	C2	C4	H10	115.878
C3	O1	C4	91.341	C3	C2	C4	85.099
C3	C2	H5	115.193	C3	C2	H6	115.193
C4	C2	H5	115.193	C4	C2	H6	115.193
H5	C2	H6	109.406	H7	C3	H8	109.544
H9	C4	H10	109.544

	hartrees
Energy at 0K	-192.608014
Energy at 298.15K	-192.615360
HF Energy	-191.921032
Nuclear repulsion energy	127.912545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3194	3194
2	A'	3149	3149
3	A'	3129	3129
4	A'	3083	3083
5	A'	1583	1583
6	A'	1530	1530
7	A'	1396	1396
8	A'	1218	1218
9	A'	1168	1168
10	A'	1056	1056
11	A'	929	929
12	A'	867	867
13	A'	719	719
14	A'	130	130
15	A"	3149	3149
16	A"	3077	3077
17	A"	1555	1555
18	A"	1330	1330
19	A"	1289	1289
20	A"	1237	1237
21	A"	1161	1161
22	A"	1026	1026
23	A"	964	964
24	A"	848	848

Atom	x (Å)	y (Å)	z (Å)
O1	0.238	-1.049	0.000
C2	-0.065	1.072	0.000
C3	-0.065	-0.068	1.035
C4	-0.065	-0.068	-1.035
H5	0.859	1.650	0.000
H6	-0.921	1.745	0.000
H7	0.702	-0.052	1.811
H8	-1.042	-0.262	1.487
H9	0.702	-0.052	-1.811
H10	-1.042	-0.262	-1.487

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1421	1.4580	1.4580	2.7693	3.0248	2.1185	2.1142	2.1185	2.1142
C2	2.1421		1.5397	1.5397	1.0895	1.0893	2.2649	2.2243	2.2649	2.2243
C3	1.4580	1.5397		2.0705	2.2082	2.2565	1.0908	1.0945	2.9476	2.7121
C4	1.4580	1.5397	2.0705		2.2082	2.2565	2.9476	2.7121	1.0908	1.0945
H5	2.7693	1.0895	2.2082	2.2082		1.7823	2.4900	3.0796	2.4900	3.0796
H6	3.0248	1.0893	2.2565	2.2565	1.7823		3.0237	2.5012	3.0237	2.5012
H7	2.1185	2.2649	1.0908	2.9476	2.4900	3.0237		1.7869	3.6215	3.7368
H8	2.1142	2.2243	1.0945	2.7121	3.0796	2.5012	1.7869		3.7368	2.9740
H9	2.1185	2.2649	2.9476	1.0908	2.4900	3.0237	3.6215	3.7368		1.7869
H10	2.1142	2.2243	2.7121	1.0945	3.0796	2.5012	3.7368	2.9740	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.179	O1	C3	H7	111.625
O1	C3	H8	111.047	O1	C4	C2	91.179
O1	C4	H9	111.625	O1	C4	H10	111.047
C2	C3	H7	117.846	C2	C3	H8	114.156
C2	C4	H9	117.846	C2	C4	H10	114.156
C3	O1	C4	90.478	C3	C2	C4	84.500
C3	C2	H5	113.138	C3	C2	H6	117.219
C4	C2	H5	113.138	C4	C2	H6	117.219
H5	C2	H6	109.773	H7	C3	H8	109.710
H9	C4	H10	109.710

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)