CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-193.089172
Energy at 298.15K	-193.096378
HF Energy	-193.089172
Nuclear repulsion energy	128.704705

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2981	19.38
2	A₁	3067	2929	0.61
3	A₁	1551	1481	0.01
4	A₁	1498	1430	3.58
5	A₁	1391	1328	2.72
6	A₁	1083	1034	12.22
7	A₁	969	926	29.97
8	A₁	811	775	4.97
9	A₂	3108	2969	0.00
10	A₂	1244	1188	0.00
11	A₂	1178	1125	0.00
12	A₂	832	794	0.00
13	B₁	3178	3035	22.98
14	B₁	3107	2967	58.87
15	B₁	1211	1156	0.00
16	B₁	1160	1108	3.58
17	B₁	769	734	0.23
18	B₁	36	34	3.76
19	B₂	3059	2921	124.34
20	B₂	1520	1452	1.02
21	B₂	1324	1264	0.08
22	B₂	1276	1219	9.77
23	B₂	1095	1046	100.05
24	B₂	961	918	2.78

Unscaled Zero Point Vibrational Energy (zpe) 19273.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18408.1 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/cc-pVTZ

A	B	C
0.40771	0.39580	0.22664

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.065
C2	0.000	0.000	-1.073
C3	0.000	1.030	0.066
C4	0.000	-1.030	0.066
H5	0.887	0.000	-1.699
H6	-0.887	0.000	-1.699
H7	0.890	1.658	0.133
H8	-0.890	1.658	0.133
H9	-0.890	-1.658	0.133
H10	0.890	-1.658	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1381	1.4351	1.4351	2.9029	2.9029	2.0998	2.0998	2.0998	2.0998
C2	2.1381		1.5361	1.5361	1.0859	1.0859	2.2356	2.2356	2.2356	2.2356
C3	1.4351	1.5361		2.0608	2.2282	2.2282	1.0911	1.0911	2.8330	2.8330
C4	1.4351	1.5361	2.0608		2.2282	2.2282	2.8330	2.8330	1.0911	1.0911
H5	2.9029	1.0859	2.2282	2.2282		1.7749	2.4715	3.0442	3.0442	2.4715
H6	2.9029	1.0859	2.2282	2.2282	1.7749		3.0442	2.4715	2.4715	3.0442
H7	2.0998	2.2356	1.0911	2.8330	2.4715	3.0442		1.7795	3.7640	3.3168
H8	2.0998	2.2356	1.0911	2.8330	3.0442	2.4715	1.7795		3.3168	3.7640
H9	2.0998	2.2356	2.8330	1.0911	3.0442	2.4715	3.7640	3.3168		1.7795
H10	2.0998	2.2356	2.8330	1.0911	2.4715	3.0442	3.3168	3.7640	1.7795

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.980	O1	C3	H7	111.726
O1	C3	H8	111.726	O1	C4	C2	91.980
O1	C4	H9	111.726	O1	C4	H10	111.726
C2	C3	H7	115.591	C2	C3	H8	115.591
C2	C4	H9	115.591	C2	C4	H10	115.591
C3	O1	C4	91.782	C3	C2	C4	84.258
C3	C2	H5	115.304	C3	C2	H6	115.304
C4	C2	H5	115.304	C4	C2	H6	115.304
H5	C2	H6	109.615	H7	C3	H8	109.263
H9	C4	H10	109.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.310
2	C	-0.307
3	C	0.018
4	C	0.018
5	H	0.124
6	H	0.124
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083

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	-1.932	1.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.191	0.000	0.000
y	0.000	-23.034	0.000
z	0.000	0.000	-27.941

Traceless
	x	y	z
x	1.297	0.000	0.000
y	0.000	3.031	0.000
z	0.000	0.000	-4.328

Polar
3z²-r²	-8.657
x²-y²	-1.156
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	5.023	0.000	0.000
y	0.000	6.143	0.000
z	0.000	0.000	5.239

<r²> (average value of r²) Å²

<r²>	66.012
(<r²>)^1/2	8.125

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-193.089174
Energy at 298.15K	-193.096405
HF Energy	-193.089174
Nuclear repulsion energy	128.752074

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3032	22.23
2	A'	3118	2978	20.36
3	A'	3102	2963	50.25
4	A'	3058	2921	8.56
5	A'	1551	1481	0.05
6	A'	1496	1429	3.51
7	A'	1389	1326	2.63
8	A'	1211	1157	0.08
9	A'	1162	1110	3.87
10	A'	1083	1035	12.25
11	A'	968	925	28.94
12	A'	830	793	5.24
13	A'	746	712	0.76
14	A'	51	49	3.90
15	A"	3104	2964	4.83
16	A"	3050	2913	115.46
17	A"	1521	1453	1.18
18	A"	1321	1262	0.07
19	A"	1277	1220	8.74
20	A"	1239	1183	1.33
21	A"	1176	1123	0.05
22	A"	1093	1044	98.55
23	A"	961	918	2.43
24	A"	828	791	0.25

Unscaled Zero Point Vibrational Energy (zpe) 19255.0 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18390.4 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/cc-pVTZ

A	B	C
0.40797	0.39574	0.22724

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.108	-1.059	0.000
C2	-0.029	1.073	0.000
C3	-0.029	-0.067	1.029
C4	-0.029	-0.067	-1.029
H5	0.875	1.676	0.000
H6	-0.901	1.720	0.000
H7	0.807	-0.091	1.728
H8	-0.965	-0.188	1.579
H9	0.807	-0.091	-1.728
H10	-0.965	-0.188	-1.579

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1358	1.4352	1.4352	2.8399	2.9560	2.1009	2.0980	2.1009	2.0980
C2	2.1358		1.5357	1.5357	1.0861	1.0858	2.2450	2.2265	2.2450	2.2265
C3	1.4352	1.5357		2.0577	2.2165	2.2390	1.0903	1.0921	2.8814	2.7733
C4	1.4352	1.5357	2.0577		2.2165	2.2390	2.8814	2.7733	1.0903	1.0921
H5	2.8399	1.0861	2.2165	2.2165		1.7758	2.4723	3.0573	2.4723	3.0573
H6	2.9560	1.0858	2.2390	2.2390	1.7758		3.0303	2.4772	3.0303	2.4772
H7	2.1009	2.2450	1.0903	2.8814	2.4723	3.0303		1.7805	3.4570	3.7534
H8	2.0980	2.2265	1.0921	2.7733	3.0573	2.4772	1.7805		3.7534	3.1582
H9	2.1009	2.2450	2.8814	1.0903	2.4723	3.0303	3.4570	3.7534		1.7805
H10	2.0980	2.2265	2.7733	1.0921	3.0573	2.4772	3.7534	3.1582	1.7805

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)