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 M06-2X/3-21G*

	hartrees
Energy at 0K	-191.947531
Energy at 298.15K	-191.954886
HF Energy	-191.947531
Nuclear repulsion energy	125.832344

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3014	13.29
2	A₁	3134	2968	3.53
3	A₁	1607	1523	0.34
4	A₁	1544	1463	4.30
5	A₁	1384	1311	0.34
6	A₁	1031	977	0.73
7	A₁	897	850	12.75
8	A₁	812	769	5.30
9	A₂	3182	3014	0.00
10	A₂	1289	1221	0.00
11	A₂	1154	1093	0.00
12	A₂	889	842	0.00
13	B₁	3243	3072	18.19
14	B₁	3183	3015	46.27
15	B₁	1228	1163	1.81
16	B₁	1125	1066	1.36
17	B₁	785	744	1.13
18	B₁	136	129	4.03
19	B₂	3125	2960	80.19
20	B₂	1577	1494	0.77
21	B₂	1333	1262	21.17
22	B₂	1306	1237	0.35
23	B₂	1028	973	57.37
24	B₂	933	884	6.37

Unscaled Zero Point Vibrational Energy (zpe) 19553.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 18520.9 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 M06-2X/3-21G*

A	B	C
0.38672	0.38045	0.21564

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.104
C2	0.000	0.000	-1.085
C3	0.000	1.066	0.055
C4	0.000	-1.066	0.055
H5	0.895	0.000	-1.706
H6	-0.895	0.000	-1.706
H7	0.897	1.684	0.105
H8	-0.897	1.684	0.105
H9	-0.897	-1.684	0.105
H10	0.897	-1.684	0.105

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1887	1.4957	1.4957	2.9490	2.9490	2.1542	2.1542	2.1542	2.1542
C2	2.1887		1.5610	1.5610	1.0897	1.0897	2.2487	2.2487	2.2487	2.2487
C3	1.4957	1.5610		2.1328	2.2450	2.2450	1.0907	1.0907	2.8938	2.8938
C4	1.4957	1.5610	2.1328		2.2450	2.2450	2.8938	2.8938	1.0907	1.0907
H5	2.9490	1.0897	2.2450	2.2450		1.7908	2.4727	3.0543	3.0543	2.4727
H6	2.9490	1.0897	2.2450	2.2450	1.7908		3.0543	2.4727	2.4727	3.0543
H7	2.1542	2.2487	1.0907	2.8938	2.4727	3.0543		1.7950	3.8168	3.3684
H8	2.1542	2.2487	1.0907	2.8938	3.0543	2.4727	1.7950		3.3684	3.8168
H9	2.1542	2.2487	2.8938	1.0907	3.0543	2.4727	3.8168	3.3684		1.7950
H10	2.1542	2.2487	2.8938	1.0907	2.4727	3.0543	3.3684	3.8168	1.7950

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.432	O1	C3	H7	111.844
O1	C3	H8	111.844	O1	C4	C2	91.432
O1	C4	H9	111.844	O1	C4	H10	111.844
C2	C3	H7	114.839	C2	C3	H8	114.839
C2	C4	H9	114.839	C2	C4	H10	114.839
C3	O1	C4	90.957	C3	C2	C4	86.180
C3	C2	H5	114.594	C3	C2	H6	114.594
C4	C2	H5	114.594	C4	C2	H6	114.594
H5	C2	H6	110.514	H7	C3	H8	110.744
H9	C4	H10	110.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	-0.508
3	C	-0.131
4	C	-0.131
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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	-2.384	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.155	0.000	0.000
y	0.000	-22.396	0.000
z	0.000	0.000	-28.305

Traceless
	x	y	z
x	1.196	0.000	0.000
y	0.000	3.834	0.000
z	0.000	0.000	-5.030

Polar
3z²-r²	-10.060
x²-y²	-1.759
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	4.204	0.000	0.000
y	0.000	5.314	0.000
z	0.000	0.000	4.074

<r²> (average value of r²) Å²

<r²>	68.113
(<r²>)^1/2	8.253

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-191.947532
Energy at 298.15K	-191.954887
HF Energy	-191.947532
Nuclear repulsion energy	125.839214

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3070	18.23
2	A'	3182	3014	44.03
3	A'	3181	3013	15.64
4	A'	3133	2967	3.54
5	A'	1608	1523	0.35
6	A'	1545	1463	4.30
7	A'	1385	1312	0.34
8	A'	1227	1163	1.81
9	A'	1125	1066	1.36
10	A'	1032	977	0.71
11	A'	897	850	12.73
12	A'	812	770	5.32
13	A'	785	744	1.15
14	A'	136	129	4.03
15	A"	3181	3013	0.01
16	A"	3124	2959	80.23
17	A"	1577	1494	0.77
18	A"	1333	1263	21.17
19	A"	1306	1237	0.28
20	A"	1289	1221	0.00
21	A"	1154	1093	0.00
22	A"	1028	973	57.30
23	A"	934	885	6.47
24	A"	889	842	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19552.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 18519.7 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 M06-2X/3-21G*

A	B	C
0.38675	0.38054	0.21567

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.104	0.000
C2	-0.000	1.084	0.000
C3	-0.000	-0.055	1.066
C4	-0.000	-0.055	-1.066
H5	0.895	1.705	0.000
H6	-0.895	1.707	0.000
H7	0.897	-0.105	1.685
H8	-0.898	-0.106	1.684
H9	0.897	-0.105	-1.685
H10	-0.898	-0.106	-1.684

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1883	1.4957	1.4957	2.9482	2.9501	2.1542	2.1542	2.1542	2.1542
C2	2.1883		1.5605	1.5605	1.0898	1.0898	2.2490	2.2487	2.2490	2.2487
C3	1.4957	1.5605		2.1326	2.2446	2.2453	1.0908	1.0908	2.8944	2.8934
C4	1.4957	1.5605	2.1326		2.2446	2.2453	2.8944	2.8934	1.0908	1.0908
H5	2.9482	1.0898	2.2446	2.2446		1.7901	2.4731	3.0546	2.4731	3.0546
H6	2.9501	1.0898	2.2453	2.2453	1.7901		3.0546	2.4738	3.0546	2.4738
H7	2.1542	2.2490	1.0908	2.8944	2.4731	3.0546		1.7947	3.3704	3.8171
H8	2.1542	2.2487	1.0908	2.8934	3.0546	2.4738	1.7947		3.8171	3.3675
H9	2.1542	2.2490	2.8944	1.0908	2.4731	3.0546	3.3704	3.8171		1.7947
H10	2.1542	2.2487	2.8934	1.0908	3.0546	2.4738	3.8171	3.3675	1.7947

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.427	O1	C3	H7	111.830
O1	C3	H8	111.828	O1	C4	C2	91.427
O1	C4	H9	111.830	O1	C4	H10	111.828
C2	C3	H7	114.892	C2	C3	H8	114.869
C2	C4	H9	114.892	C2	C4	H10	114.869
C3	O1	C4	90.943	C3	C2	C4	86.204
C3	C2	H5	114.585	C3	C2	H6	114.648
C4	C2	H5	114.585	C4	C2	H6	114.648
H5	C2	H6	110.430	H7	C3	H8	110.700
H9	C4	H10	110.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	-0.508
3	C	-0.131
4	C	-0.131
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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

	x	y	z	Total
	-0.002	2.384	0.000	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.159	0.003	0.000
y	0.003	-28.302	0.000
z	0.000	0.000	-22.393

Traceless
	x	y	z
x	1.188	0.003	0.000
y	0.003	-5.026	0.000
z	0.000	0.000	3.838

Polar
3z²-r²	7.675
x²-y²	4.142
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.204	-0.000	0.000
y	-0.000	4.074	0.000
z	0.000	0.000	5.314

<r²> (average value of r²) Å²

<r²>	68.109
(<r²>)^1/2	8.253

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)