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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-192.860098
Energy at 298.15K	-192.867174
HF Energy	-192.860098
Nuclear repulsion energy	127.376073

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3030	2980	26.58
2	A₁	2958	2909	1.50
3	A₁	1528	1503	0.02
4	A₁	1471	1447	1.81
5	A₁	1353	1330	3.52
6	A₁	1039	1022	4.24
7	A₁	917	902	24.96
8	A₁	783	770	3.06
9	A₂	2988	2938	0.00
10	A₂	1208	1188	0.00
11	A₂	1138	1119	0.00
12	A₂	825	812	0.00
13	B₁	3086	3035	28.54
14	B₁	2987	2937	104.75
15	B₁	1164	1144	1.53
16	B₁	1115	1097	0.53
17	B₁	753	741	0.37
18	B₁	25	25	1.76
19	B₂	2945	2896	175.81
20	B₂	1496	1472	5.88
21	B₂	1276	1255	0.50
22	B₂	1228	1208	9.08
23	B₂	1027	1010	97.50
24	B₂	943	928	8.16

Unscaled Zero Point Vibrational Energy (zpe) 18640.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 18332.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.40058	0.38727	0.22226

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.080
C2	0.000	0.000	-1.080
C3	0.000	1.037	0.063
C4	0.000	-1.037	0.063
H5	0.897	0.000	-1.718
H6	-0.897	0.000	-1.718
H7	0.899	1.680	0.129
H8	-0.899	1.680	0.129
H9	-0.899	-1.680	0.129
H10	0.899	-1.680	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1608	1.4528	1.4528	2.9388	2.9388	2.1299	2.1299	2.1299	2.1299
C2	2.1608		1.5438	1.5438	1.1007	1.1007	2.2573	2.2573	2.2573	2.2573
C3	1.4528	1.5438		2.0744	2.2479	2.2479	1.1076	1.1076	2.8631	2.8631
C4	1.4528	1.5438	2.0744		2.2479	2.2479	2.8631	2.8631	1.1076	1.1076
H5	2.9388	1.1007	2.2479	2.2479		1.7944	2.4971	3.0763	3.0763	2.4971
H6	2.9388	1.1007	2.2479	2.2479	1.7944		3.0763	2.4971	2.4971	3.0763
H7	2.1299	2.2573	1.1076	2.8631	2.4971	3.0763		1.7988	3.8115	3.3603
H8	2.1299	2.2573	1.1076	2.8631	3.0763	2.4971	1.7988		3.3603	3.8115
H9	2.1299	2.2573	2.8631	1.1076	3.0763	2.4971	3.8115	3.3603		1.7988
H10	2.1299	2.2573	2.8631	1.1076	2.4971	3.0763	3.3603	3.8115	1.7988

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.235	O1	C3	H7	111.874
O1	C3	H8	111.874	O1	C4	C2	92.235
O1	C4	H9	111.874	O1	C4	H10	111.874
C2	C3	H7	115.741	C2	C3	H8	115.741
C2	C4	H9	115.741	C2	C4	H10	115.741
C3	O1	C4	91.109	C3	C2	C4	84.421
C3	C2	H5	115.411	C3	C2	H6	115.411
C4	C2	H5	115.411	C4	C2	H6	115.411
H5	C2	H6	109.193	H7	C3	H8	108.594
H9	C4	H10	108.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.451
2	C	-0.384
3	C	-0.044
4	C	-0.044
5	H	0.167
6	H	0.167
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

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	-1.879	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.074	0.000	0.000
y	0.000	-22.944	0.000
z	0.000	0.000	-27.289

Traceless
	x	y	z
x	1.042	0.000	0.000
y	0.000	2.738	0.000
z	0.000	0.000	-3.780

Polar
3z²-r²	-7.559
x²-y²	-1.131
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.774	0.000	0.000
y	0.000	5.778	0.000
z	0.000	0.000	4.570

<r²> (average value of r²) Å²

<r²>	66.877
(<r²>)^1/2	8.178

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-192.860099
Energy at 298.15K	-192.867173
HF Energy	-192.860099
Nuclear repulsion energy	127.377609

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3034	28.66
2	A'	3030	2980	26.61
3	A'	2987	2938	104.62
4	A'	2958	2909	1.50
5	A'	1528	1503	0.02
6	A'	1471	1447	1.81
7	A'	1353	1330	3.52
8	A'	1164	1144	1.53
9	A'	1115	1097	0.53
10	A'	1039	1022	4.23
11	A'	917	902	24.97
12	A'	783	770	3.06
13	A'	753	740	0.37
14	A'	25	24	1.76
15	A"	2988	2939	0.00
16	A"	2945	2897	175.77
17	A"	1496	1472	5.88
18	A"	1276	1255	0.50
19	A"	1228	1208	9.07
20	A"	1208	1188	0.00
21	A"	1138	1119	0.00
22	A"	1027	1010	97.49
23	A"	943	928	8.17
24	A"	825	812	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18640.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 18332.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.40058	0.38729	0.22227

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.080	0.000
C2	-0.000	1.080	0.000
C3	-0.000	-0.063	1.037
C4	-0.000	-0.063	-1.037
H5	0.897	1.718	0.000
H6	-0.897	1.718	0.000
H7	0.899	-0.129	1.680
H8	-0.900	-0.129	1.680
H9	0.899	-0.129	-1.680
H10	-0.900	-0.129	-1.680

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1607	1.4528	1.4528	2.9387	2.9390	2.1299	2.1299	2.1299	2.1299
C2	2.1607		1.5438	1.5438	1.1007	1.1007	2.2572	2.2571	2.2572	2.2571
C3	1.4528	1.5438		2.0745	2.2480	2.2480	1.1075	1.1076	2.8633	2.8629
C4	1.4528	1.5438	2.0745		2.2480	2.2480	2.8633	2.8629	1.1075	1.1076
H5	2.9387	1.1007	2.2480	2.2480		1.7942	2.4972	3.0763	2.4972	3.0763
H6	2.9390	1.1007	2.2480	2.2480	1.7942		3.0762	2.4971	3.0762	2.4971
H7	2.1299	2.2572	1.1075	2.8633	2.4972	3.0762		1.7989	3.3607	3.8115
H8	2.1299	2.2571	1.1076	2.8629	3.0763	2.4971	1.7989		3.8115	3.3598
H9	2.1299	2.2572	2.8633	1.1075	2.4972	3.0762	3.3607	3.8115		1.7989
H10	2.1299	2.2571	2.8629	1.1076	3.0763	2.4971	3.8115	3.3598	1.7989

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.231	O1	C3	H7	111.876
O1	C3	H8	111.877	O1	C4	C2	92.231
O1	C4	H9	111.876	O1	C4	H10	111.877
C2	C3	H7	115.740	C2	C3	H8	115.733
C2	C4	H9	115.740	C2	C4	H10	115.733
C3	O1	C4	91.112	C3	C2	C4	84.425
C3	C2	H5	115.416	C3	C2	H6	115.419
C4	C2	H5	115.416	C4	C2	H6	115.419
H5	C2	H6	109.170	H7	C3	H8	108.601
H9	C4	H10	108.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.451
2	C	-0.384
3	C	-0.044
4	C	-0.044
5	H	0.167
6	H	0.167
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

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

	x	y	z	Total
	-0.001	1.879	0.000	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.075	0.001	0.000
y	0.001	-27.288	0.000
z	0.000	0.000	-22.943

Traceless
	x	y	z
x	1.041	0.001	0.000
y	0.001	-3.779	0.000
z	0.000	0.000	2.738

Polar
3z²-r²	5.476
x²-y²	3.214
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.773	0.000	0.000
y	0.000	4.570	0.000
z	0.000	0.000	5.778

<r²> (average value of r²) Å²

<r²>	66.876
(<r²>)^1/2	8.178

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)