CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-193.185945
Energy at 298.15K	-193.193150
HF Energy	-193.185945
Nuclear repulsion energy	127.903797

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2967	31.48
2	A₁	3027	2917	1.41
3	A₁	1554	1498	0.00
4	A₁	1506	1451	2.97
5	A₁	1392	1342	2.50
6	A₁	1039	1001	6.15
7	A₁	923	889	32.70
8	A₁	801	772	3.33
9	A₂	3063	2952	0.00
10	A₂	1246	1200	0.00
11	A₂	1167	1125	0.00
12	A₂	838	807	0.00
13	B₁	3133	3020	39.85
14	B₁	3062	2951	80.89
15	B₁	1204	1160	0.72
16	B₁	1152	1110	1.72
17	B₁	767	739	0.08
18	B₁	54	52	3.24
19	B₂	3018	2908	166.69
20	B₂	1526	1470	2.56
21	B₂	1334	1286	1.33
22	B₂	1276	1230	11.86
23	B₂	1022	985	95.61
24	B₂	950	915	9.66

Unscaled Zero Point Vibrational Energy (zpe) 19066.1 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 18374.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/TZVP

A	B	C
0.40277	0.39100	0.22377

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.076
C3	0.000	1.038	0.061
C4	0.000	-1.038	0.061
H5	0.890	0.000	-1.704
H6	-0.890	0.000	-1.704
H7	0.893	1.666	0.131
H8	-0.893	1.666	0.131
H9	-0.893	-1.666	0.131
H10	0.893	-1.666	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1524	1.4523	1.4523	2.9197	2.9197	2.1133	2.1133	2.1133	2.1133
C2	2.1524		1.5392	1.5392	1.0897	1.0897	2.2427	2.2427	2.2427	2.2427
C3	1.4523	1.5392		2.0758	2.2327	2.2327	1.0942	1.0942	2.8482	2.8482
C4	1.4523	1.5392	2.0758		2.2327	2.2327	2.8482	2.8482	1.0942	1.0942
H5	2.9197	1.0897	2.2327	2.2327		1.7809	2.4785	3.0537	3.0537	2.4785
H6	2.9197	1.0897	2.2327	2.2327	1.7809		3.0537	2.4785	2.4785	3.0537
H7	2.1133	2.2427	1.0942	2.8482	2.4785	3.0537		1.7869	3.7802	3.3312
H8	2.1133	2.2427	1.0942	2.8482	3.0537	2.4785	1.7869		3.3312	3.7802
H9	2.1133	2.2427	2.8482	1.0942	3.0537	2.4785	3.7802	3.3312		1.7869
H10	2.1133	2.2427	2.8482	1.0942	2.4785	3.0537	3.3312	3.7802	1.7869

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.981	O1	C3	H7	111.399
O1	C3	H8	111.399	O1	C4	C2	91.981
O1	C4	H9	111.399	O1	C4	H10	111.399
C2	C3	H7	115.749	C2	C3	H8	115.749
C2	C4	H9	115.749	C2	C4	H10	115.749
C3	O1	C4	91.235	C3	C2	C4	84.802
C3	C2	H5	115.195	C3	C2	H6	115.195
C4	C2	H5	115.195	C4	C2	H6	115.195
H5	C2	H6	109.593	H7	C3	H8	109.485
H9	C4	H10	109.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.238
2	C	-0.196
3	C	-0.089
4	C	-0.089
5	H	0.121
6	H	0.121
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.082	2.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.136	0.000	0.000
y	0.000	6.227	0.000
z	0.000	0.000	5.242

<r²> (average value of r²) Å²

<r²>	66.605
(<r²>)^1/2	8.161

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-193.185945
Energy at 298.15K	-193.193150
HF Energy	-193.185945
Nuclear repulsion energy	127.911154

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3019	40.14
2	A'	3079	2967	31.53
3	A'	3062	2951	80.68
4	A'	3027	2917	1.43
5	A'	1554	1498	0.00
6	A'	1506	1452	2.97
7	A'	1392	1342	2.49
8	A'	1204	1160	0.72
9	A'	1152	1110	1.72
10	A'	1039	1002	6.12
11	A'	923	890	32.72
12	A'	801	772	3.33
13	A'	767	739	0.09
14	A'	54	52	3.24
15	A"	3063	2952	0.00
16	A"	3018	2908	166.74
17	A"	1526	1470	2.56
18	A"	1334	1286	1.34
19	A"	1277	1230	11.83
20	A"	1246	1201	0.00
21	A"	1167	1125	0.00
22	A"	1022	985	95.57
23	A"	950	916	9.74
24	A"	838	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19066.6 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 18374.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/TZVP

A	B	C
0.40278	0.39110	0.22380

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.076	0.000
C2	0.000	1.076	0.000
C3	0.000	-0.061	1.038
C4	0.000	-0.061	-1.038
H5	0.890	1.704	0.000
H6	-0.890	1.704	0.000
H7	0.894	-0.131	1.665
H8	-0.893	-0.131	1.666
H9	0.894	-0.131	-1.665
H10	-0.893	-0.131	-1.666

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1521	1.4522	1.4522	2.9199	2.9194	2.1133	2.1133	2.1133	2.1133
C2	2.1521		1.5390	1.5390	1.0898	1.0898	2.2425	2.2424	2.2425	2.2424
C3	1.4522	1.5390		2.0758	2.2327	2.2326	1.0942	1.0942	2.8480	2.8483
C4	1.4522	1.5390	2.0758		2.2327	2.2326	2.8480	2.8483	1.0942	1.0942
H5	2.9199	1.0898	2.2327	2.2327		1.7805	2.4786	3.0535	2.4786	3.0535
H6	2.9194	1.0898	2.2326	2.2326	1.7805		3.0536	2.4782	3.0536	2.4782
H7	2.1133	2.2425	1.0942	2.8480	2.4786	3.0536		1.7869	3.3308	3.7802
H8	2.1133	2.2424	1.0942	2.8483	3.0535	2.4782	1.7869		3.7802	3.3316
H9	2.1133	2.2425	2.8480	1.0942	2.4786	3.0536	3.3308	3.7802		1.7869
H10	2.1133	2.2424	2.8483	1.0942	3.0535	2.4782	3.7802	3.3316	1.7869

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.973	O1	C3	H7	111.408
O1	C3	H8	111.411	O1	C4	C2	91.973
O1	C4	H9	111.408	O1	C4	H10	111.411
C2	C3	H7	115.746	C2	C3	H8	115.744
C2	C4	H9	115.746	C2	C4	H10	115.744
C3	O1	C4	91.239	C3	C2	C4	84.815
C3	C2	H5	115.213	C3	C2	H6	115.198
C4	C2	H5	115.213	C4	C2	H6	115.198
H5	C2	H6	109.554	H7	C3	H8	109.483
H9	C4	H10	109.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.238
2	C	-0.196
3	C	-0.089
4	C	-0.089
5	H	0.121
6	H	0.121
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.001	2.082	0.000	2.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.136	0.000	0.000
y	0.000	5.242	0.000
z	0.000	0.000	6.227

<r²> (average value of r²) Å²

<r²>	66.600
(<r²>)^1/2	8.161

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: TPSSh/TZVP

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

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)