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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-193.150747
Energy at 298.15K	-193.158034
HF Energy	-193.150747
Nuclear repulsion energy	127.991157

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2970	35.16
2	A₁	3026	2924	3.23
3	A₁	1563	1510	0.01
4	A₁	1510	1459	3.94
5	A₁	1393	1346	2.72
6	A₁	1048	1013	7.12
7	A₁	927	895	31.46
8	A₁	821	793	4.52
9	A₂	3059	2956	0.00
10	A₂	1248	1206	0.00
11	A₂	1173	1134	0.00
12	A₂	852	824	0.00
13	B₁	3126	3020	53.04
14	B₁	3057	2954	94.98
15	B₁	1207	1166	0.57
16	B₁	1161	1121	2.60
17	B₁	774	748	0.14
18	B₁	95	92	2.64
19	B₂	3015	2914	180.67
20	B₂	1535	1483	2.06
21	B₂	1324	1279	0.67
22	B₂	1275	1232	11.15
23	B₂	1032	998	100.86
24	B₂	947	915	5.58

Unscaled Zero Point Vibrational Energy (zpe) 19119.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18474.9 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 B3LYPultrafine/6-311G*

A	B	C
0.40265	0.39212	0.22402

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.076
C3	0.000	1.038	0.064
C4	0.000	-1.038	0.064
H5	0.889	0.000	-1.708
H6	-0.889	0.000	-1.708
H7	0.892	1.669	0.134
H8	-0.892	1.669	0.134
H9	-0.892	-1.669	0.134
H10	0.892	-1.669	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1482	1.4466	1.4466	2.9184	2.9184	2.1119	2.1119	2.1119	2.1119
C2	2.1482		1.5416	1.5416	1.0906	1.0906	2.2463	2.2463	2.2463	2.2463
C3	1.4466	1.5416		2.0752	2.2374	2.2374	1.0952	1.0952	2.8505	2.8505
C4	1.4466	1.5416	2.0752		2.2374	2.2374	2.8505	2.8505	1.0952	1.0952
H5	2.9184	1.0906	2.2374	2.2374		1.7786	2.4853	3.0579	3.0579	2.4853
H6	2.9184	1.0906	2.2374	2.2374	1.7786		3.0579	2.4853	2.4853	3.0579
H7	2.1119	2.2463	1.0952	2.8505	2.4853	3.0579		1.7847	3.7846	3.3374
H8	2.1119	2.2463	1.0952	2.8505	3.0579	2.4853	1.7847		3.3374	3.7846
H9	2.1119	2.2463	2.8505	1.0952	3.0579	2.4853	3.7846	3.3374		1.7847
H10	2.1119	2.2463	2.8505	1.0952	2.4853	3.0579	3.3374	3.7846	1.7847

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.870	O1	C3	H7	111.632
O1	C3	H8	111.632	O1	C4	C2	91.870
O1	C4	H9	111.632	O1	C4	H10	111.632
C2	C3	H7	115.801	C2	C3	H8	115.801
C2	C4	H9	115.801	C2	C4	H10	115.801
C3	O1	C4	91.656	C3	C2	C4	84.604
C3	C2	H5	115.350	C3	C2	H6	115.350
C4	C2	H5	115.350	C4	C2	H6	115.350
H5	C2	H6	109.254	H7	C3	H8	109.128
H9	C4	H10	109.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.349
2	C	-0.532
3	C	-0.155
4	C	-0.155
5	H	0.217
6	H	0.217
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

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	-1.993	1.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	0.000	0.000
y	0.000	-23.139	0.000
z	0.000	0.000	-28.046

Traceless
	x	y	z
x	1.338	0.000	0.000
y	0.000	3.011	0.000
z	0.000	0.000	-4.349

Polar
3z²-r²	-8.697
x²-y²	-1.116
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	4.829	0.000	0.000
y	0.000	5.882	0.000
z	0.000	0.000	4.806

<r²> (average value of r²) Å²

<r²>	66.625
(<r²>)^1/2	8.162

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-193.150747
Energy at 298.15K	-193.158034
HF Energy	-193.150747
Nuclear repulsion energy	127.996745

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3020	53.05
2	A'	3074	2970	35.18
3	A'	3057	2954	95.10
4	A'	3026	2924	3.23
5	A'	1563	1510	0.01
6	A'	1510	1459	3.94
7	A'	1393	1346	2.73
8	A'	1207	1166	0.57
9	A'	1161	1122	2.60
10	A'	1048	1013	7.18
11	A'	927	896	31.41
12	A'	821	793	4.51
13	A'	774	748	0.14
14	A'	95	91	2.63
15	A"	3059	2956	0.01
16	A"	3015	2914	180.81
17	A"	1535	1483	2.07
18	A"	1324	1279	0.68
19	A"	1275	1232	11.15
20	A"	1248	1206	0.00
21	A"	1173	1134	0.00
22	A"	1033	998	101.01
23	A"	947	915	5.51
24	A"	852	824	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19119.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18475.0 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 B3LYPultrafine/6-311G*

A	B	C
0.40268	0.39216	0.22404

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	-1.072	0.000
C2	-0.000	1.076	0.000
C3	-0.000	-0.064	1.038
C4	-0.000	-0.064	-1.038
H5	0.889	1.707	0.000
H6	-0.889	1.708	0.000
H7	0.891	-0.133	1.670
H8	-0.894	-0.135	1.668
H9	0.891	-0.133	-1.670
H10	-0.894	-0.135	-1.668

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1481	1.4464	1.4464	2.9174	2.9193	2.1119	2.1120	2.1119	2.1120
C2	2.1481		1.5417	1.5417	1.0906	1.0906	2.2464	2.2461	2.2464	2.2461
C3	1.4464	1.5417		2.0750	2.2372	2.2377	1.0952	1.0953	2.8512	2.8496
C4	1.4464	1.5417	2.0750		2.2372	2.2377	2.8512	2.8496	1.0952	1.0953
H5	2.9174	1.0906	2.2372	2.2372		1.7784	2.4852	3.0580	2.4852	3.0580
H6	2.9193	1.0906	2.2377	2.2377	1.7784		3.0577	2.4854	3.0577	2.4854
H7	2.1119	2.2464	1.0952	2.8512	2.4852	3.0577		1.7847	3.3396	3.7846
H8	2.1120	2.2461	1.0953	2.8496	3.0580	2.4854	1.7847		3.7846	3.3352
H9	2.1119	2.2464	2.8512	1.0952	2.4852	3.0577	3.3396	3.7846		1.7847
H10	2.1120	2.2461	2.8496	1.0953	3.0580	2.4854	3.7846	3.3352	1.7847

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.870	O1	C3	H7	111.640
O1	C3	H8	111.646	O1	C4	C2	91.870
O1	C4	H9	111.640	O1	C4	H10	111.646
C2	C3	H7	115.811	C2	C3	H8	115.778
C2	C4	H9	115.811	C2	C4	H10	115.778
C3	O1	C4	91.664	C3	C2	C4	84.596
C3	C2	H5	115.337	C3	C2	H6	115.377
C4	C2	H5	115.337	C4	C2	H6	115.377
H5	C2	H6	109.240	H7	C3	H8	109.121
H9	C4	H10	109.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.349
2	C	-0.532
3	C	-0.155
4	C	-0.155
5	H	0.217
6	H	0.217
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

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

	x	y	z	Total
	-0.003	1.992	0.000	1.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.256	0.005	0.000
y	0.005	-28.045	0.000
z	0.000	0.000	-23.140

Traceless
	x	y	z
x	1.337	0.005	0.000
y	0.005	-4.347	0.000
z	0.000	0.000	3.010

Polar
3z²-r²	6.020
x²-y²	3.789
xy	0.005
xz	0.000
yz	0.000

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

	x	y	z
x	4.829	-0.000	0.000
y	-0.000	4.806	0.000
z	0.000	0.000	5.882

<r²> (average value of r²) Å²

<r²>	66.622
(<r²>)^1/2	8.162

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)