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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-192.896057
Energy at 298.15K	-192.903254
HF Energy	-192.896057
Nuclear repulsion energy	128.566372

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2967	24.31
2	A₁	3061	2911	2.23
3	A₁	1578	1500	0.01
4	A₁	1517	1443	2.51
5	A₁	1407	1338	4.31
6	A₁	1084	1031	8.17
7	A₁	968	921	27.66
8	A₁	819	779	3.39
9	A₂	3098	2946	0.00
10	A₂	1251	1189	0.00
11	A₂	1181	1123	0.00
12	A₂	849	807	0.00
13	B₁	3178	3022	30.32
14	B₁	3098	2946	92.39
15	B₁	1211	1152	1.05
16	B₁	1164	1107	1.82
17	B₁	775	737	0.34
18	B₁	38	36	2.58
19	B₂	3050	2900	160.34
20	B₂	1545	1470	4.41
21	B₂	1328	1263	0.25
22	B₂	1279	1217	10.78
23	B₂	1092	1038	107.75
24	B₂	976	928	3.95

Unscaled Zero Point Vibrational Energy (zpe) 19332.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18384.7 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 HSEh1PBE/6-31G*

A	B	C
0.40756	0.39473	0.22642

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.066
C2	0.000	0.000	-1.073
C3	0.000	1.028	0.066
C4	0.000	-1.028	0.066
H5	0.891	0.000	-1.706
H6	-0.891	0.000	-1.706
H7	0.892	1.665	0.133
H8	-0.892	1.665	0.133
H9	-0.892	-1.665	0.133
H10	0.892	-1.665	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1393	1.4345	1.4345	2.9113	2.9113	2.1066	2.1066	2.1066	2.1066
C2	2.1393		1.5347	1.5347	1.0923	1.0923	2.2409	2.2409	2.2409	2.2409
C3	1.4345	1.5347		2.0569	2.2337	2.2337	1.0978	1.0978	2.8378	2.8378
C4	1.4345	1.5347	2.0569		2.2337	2.2337	2.8378	2.8378	1.0978	1.0978
H5	2.9113	1.0923	2.2337	2.2337		1.7813	2.4802	3.0544	3.0544	2.4802
H6	2.9113	1.0923	2.2337	2.2337	1.7813		3.0544	2.4802	2.4802	3.0544
H7	2.1066	2.2409	1.0978	2.8378	2.4802	3.0544		1.7842	3.7773	3.3293
H8	2.1066	2.2409	1.0978	2.8378	3.0544	2.4802	1.7842		3.3293	3.7773
H9	2.1066	2.2409	2.8378	1.0978	3.0544	2.4802	3.7773	3.3293		1.7842
H10	2.1066	2.2409	2.8378	1.0978	2.4802	3.0544	3.3293	3.7773	1.7842

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.125	O1	C3	H7	111.899
O1	C3	H8	111.899	O1	C4	C2	92.125
O1	C4	H9	111.899	O1	C4	H10	111.899
C2	C3	H7	115.698	C2	C3	H8	115.698
C2	C4	H9	115.698	C2	C4	H10	115.698
C3	O1	C4	91.599	C3	C2	C4	84.151
C3	C2	H5	115.451	C3	C2	H6	115.451
C4	C2	H5	115.451	C4	C2	H6	115.451
H5	C2	H6	109.245	H7	C3	H8	108.712
H9	C4	H10	108.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.499
2	C	-0.426
3	C	-0.042
4	C	-0.042
5	H	0.183
6	H	0.183
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

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	-1.977	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.929	0.000	0.000
y	0.000	-22.688	0.000
z	0.000	0.000	-27.363

Traceless
	x	y	z
x	1.097	0.000	0.000
y	0.000	2.958	0.000
z	0.000	0.000	-4.055

Polar
3z²-r²	-8.110
x²-y²	-1.241
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	4.636	0.000	0.000
y	0.000	5.538	0.000
z	0.000	0.000	4.431

<r²> (average value of r²) Å²

<r²>	65.892
(<r²>)^1/2	8.117

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-192.896057
Energy at 298.15K	-192.903254
HF Energy	-192.896057
Nuclear repulsion energy	128.566374

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3022	30.39
2	A'	3120	2967	24.31
3	A'	3098	2946	92.30
4	A'	3061	2911	2.23
5	A'	1578	1500	0.01
6	A'	1517	1443	2.51
7	A'	1407	1338	4.31
8	A'	1211	1152	1.05
9	A'	1164	1107	1.82
10	A'	1084	1031	8.16
11	A'	968	921	27.67
12	A'	819	779	3.39
13	A'	775	737	0.34
14	A'	37	36	2.58
15	A"	3098	2946	0.00
16	A"	3050	2900	160.31
17	A"	1545	1470	4.40
18	A"	1328	1263	0.25
19	A"	1279	1217	10.78
20	A"	1251	1189	0.00
21	A"	1181	1123	0.00
22	A"	1092	1038	107.74
23	A"	976	928	3.96
24	A"	849	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19332.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18384.8 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 HSEh1PBE/6-31G*

A	B	C
0.40758	0.39472	0.22642

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.066	0.000
C2	0.000	1.073	0.000
C3	0.000	-0.066	1.028
C4	0.000	-0.066	-1.028
H5	0.891	1.706	0.000
H6	-0.891	1.706	0.000
H7	0.892	-0.133	1.664
H8	-0.892	-0.133	1.665
H9	0.892	-0.133	-1.664
H10	-0.892	-0.133	-1.665

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1393	1.4346	1.4346	2.9117	2.9111	2.1066	2.1066	2.1066	2.1066
C2	2.1393		1.5347	1.5347	1.0923	1.0923	2.2408	2.2409	2.2408	2.2409
C3	1.4346	1.5347		2.0568	2.2338	2.2336	1.0978	1.0978	2.8375	2.8379
C4	1.4346	1.5347	2.0568		2.2338	2.2336	2.8375	2.8379	1.0978	1.0978
H5	2.9117	1.0923	2.2338	2.2338		1.7812	2.4803	3.0543	2.4803	3.0543
H6	2.9111	1.0923	2.2336	2.2336	1.7812		3.0545	2.4800	3.0545	2.4800
H7	2.1066	2.2408	1.0978	2.8375	2.4803	3.0545		1.7843	3.3286	3.7772
H8	2.1066	2.2409	1.0978	2.8379	3.0543	2.4800	1.7843		3.7772	3.3297
H9	2.1066	2.2408	2.8375	1.0978	2.4803	3.0545	3.3286	3.7772		1.7843
H10	2.1066	2.2409	2.8379	1.0978	3.0543	2.4800	3.7772	3.3297	1.7843

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.127	O1	C3	H7	111.897
O1	C3	H8	111.898	O1	C4	C2	92.127
O1	C4	H9	111.897	O1	C4	H10	111.898
C2	C3	H7	115.693	C2	C3	H8	115.696
C2	C4	H9	115.693	C2	C4	H10	115.696
C3	O1	C4	91.597	C3	C2	C4	84.150
C3	C2	H5	115.461	C3	C2	H6	115.447
C4	C2	H5	115.461	C4	C2	H6	115.447
H5	C2	H6	109.237	H7	C3	H8	108.719
H9	C4	H10	108.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.499
2	C	-0.426
3	C	-0.042
4	C	-0.042
5	H	0.182
6	H	0.183
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

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

	x	y	z	Total
	0.001	1.978	0.000	1.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.929	-0.002	0.000
y	-0.002	-27.363	0.000
z	0.000	0.000	-22.688

Traceless
	x	y	z
x	1.097	-0.002	0.000
y	-0.002	-4.055	0.000
z	0.000	0.000	2.958

Polar
3z²-r²	5.916
x²-y²	3.435
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	4.636	-0.000	0.000
y	-0.000	4.432	0.000
z	0.000	0.000	5.538

<r²> (average value of r²) Å²

<r²>	65.892
(<r²>)^1/2	8.117

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)