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 B3LYP/3-21G

	hartrees
Energy at 0K	-192.042897
Energy at 298.15K	-192.050149
HF Energy	-192.042897
Nuclear repulsion energy	125.420378

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2999	19.49
2	A₁	3072	2964	5.22
3	A₁	1597	1541	0.13
4	A₁	1535	1482	3.30
5	A₁	1366	1318	0.10
6	A₁	1002	967	0.09
7	A₁	859	829	9.89
8	A₁	805	777	6.21
9	A₂	3113	3004	0.00
10	A₂	1273	1228	0.00
11	A₂	1131	1091	0.00
12	A₂	879	848	0.00
13	B₁	3166	3055	37.22
14	B₁	3112	3003	62.05
15	B₁	1213	1170	2.12
16	B₁	1095	1056	0.20
17	B₁	768	741	1.16
18	B₁	103	99	2.92
19	B₂	3061	2954	116.67
20	B₂	1567	1512	2.05
21	B₂	1310	1264	19.82
22	B₂	1280	1235	0.76
23	B₂	971	937	46.33
24	B₂	915	883	20.10

Unscaled Zero Point Vibrational Energy (zpe) 19149.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18477.4 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 B3LYP/3-21G

A	B	C
0.38383	0.37858	0.21415

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.112
C2	0.000	0.000	-1.083
C3	0.000	1.071	0.051
C4	0.000	-1.071	0.051
H5	0.895	0.000	-1.707
H6	-0.895	0.000	-1.707
H7	0.898	1.692	0.101
H8	-0.898	1.692	0.101
H9	-0.898	-1.692	0.101
H10	0.898	-1.692	0.101

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1947	1.5069	1.5069	2.9571	2.9571	2.1659	2.1659	2.1659	2.1659
C2	2.1947		1.5598	1.5598	1.0910	1.0910	2.2519	2.2519	2.2519	2.2519
C3	1.5069	1.5598		2.1414	2.2445	2.2445	1.0930	1.0930	2.9054	2.9054
C4	1.5069	1.5598	2.1414		2.2445	2.2445	2.9054	2.9054	1.0930	1.0930
H5	2.9571	1.0910	2.2445	2.2445		1.7903	2.4760	3.0570	3.0570	2.4760
H6	2.9571	1.0910	2.2445	2.2445	1.7903		3.0570	2.4760	2.4760	3.0570
H7	2.1659	2.2519	1.0930	2.9054	2.4760	3.0570		1.7957	3.8311	3.3842
H8	2.1659	2.2519	1.0930	2.9054	3.0570	2.4760	1.7957		3.3842	3.8311
H9	2.1659	2.2519	2.9054	1.0930	3.0570	2.4760	3.8311	3.3842		1.7957
H10	2.1659	2.2519	2.9054	1.0930	2.4760	3.0570	3.3842	3.8311	1.7957

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.376	O1	C3	H7	111.839
O1	C3	H8	111.839	O1	C4	C2	91.376
O1	C4	H9	111.839	O1	C4	H10	111.839
C2	C3	H7	115.042	C2	C3	H8	115.042
C2	C4	H9	115.042	C2	C4	H10	115.042
C3	O1	C4	90.552	C3	C2	C4	86.695
C3	C2	H5	114.563	C3	C2	H6	114.563
C4	C2	H5	114.563	C4	C2	H6	114.563
H5	C2	H6	110.273	H7	C3	H8	110.451
H9	C4	H10	110.451

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.459
2	C	-0.479
3	C	-0.122
4	C	-0.122
5	H	0.206
6	H	0.206
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

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	-2.263	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.147	0.000	0.000
y	0.000	-22.480	0.000
z	0.000	0.000	-27.969

Traceless
	x	y	z
x	1.077	0.000	0.000
y	0.000	3.578	0.000
z	0.000	0.000	-4.655

Polar
3z²-r²	-9.310
x²-y²	-1.668
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	4.299	0.000	0.000
y	0.000	5.473	0.000
z	0.000	0.000	4.133

<r²> (average value of r²) Å²

<r²>	68.389
(<r²>)^1/2	8.270

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-192.042897
Energy at 298.15K	-192.050150
HF Energy	-192.042897
Nuclear repulsion energy	125.417241

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	37.54
2	A'	3112	3002	61.71
3	A'	3107	2998	19.49
4	A'	3072	2964	5.26
5	A'	1597	1541	0.13
6	A'	1536	1482	3.29
7	A'	1366	1318	0.10
8	A'	1213	1170	2.12
9	A'	1095	1056	0.20
10	A'	1003	967	0.08
11	A'	859	829	9.86
12	A'	805	777	6.23
13	A'	768	741	1.17
14	A'	103	100	2.92
15	A"	3113	3003	0.00
16	A"	3061	2954	116.64
17	A"	1567	1512	2.04
18	A"	1310	1264	19.87
19	A"	1280	1235	0.71
20	A"	1273	1229	0.00
21	A"	1131	1091	0.00
22	A"	971	937	45.80
23	A"	915	883	20.58
24	A"	879	848	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19149.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18477.2 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 B3LYP/3-21G

A	B	C
0.38386	0.37852	0.21414

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.003	-1.112	0.000
C2	-0.001	1.083	0.000
C3	-0.001	-0.051	1.071
C4	-0.001	-0.051	-1.071
H5	0.895	1.706	0.000
H6	-0.895	1.708	0.000
H7	0.896	-0.100	1.694
H8	-0.900	-0.102	1.690
H9	0.896	-0.100	-1.694
H10	-0.900	-0.102	-1.690

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1949	1.5072	1.5072	2.9560	2.9590	2.1660	2.1660	2.1660	2.1660
C2	2.1949		1.5596	1.5596	1.0910	1.0910	2.2521	2.2516	2.2521	2.2516
C3	1.5072	1.5596		2.1412	2.2442	2.2448	1.0931	1.0931	2.9067	2.9041
C4	1.5072	1.5596	2.1412		2.2442	2.2448	2.9067	2.9041	1.0931	1.0931
H5	2.9560	1.0910	2.2442	2.2442		1.7900	2.4761	3.0573	2.4761	3.0573
H6	2.9590	1.0910	2.2448	2.2448	1.7900		3.0568	2.4762	3.0568	2.4762
H7	2.1660	2.2521	1.0931	2.9067	2.4761	3.0568		1.7956	3.3878	3.8311
H8	2.1660	2.2516	1.0931	2.9041	3.0573	2.4762	1.7956		3.8311	3.3808
H9	2.1660	2.2521	2.9067	1.0931	2.4761	3.0568	3.3878	3.8311		1.7956
H10	2.1660	2.2516	2.9041	1.0931	3.0573	2.4762	3.8311	3.3808	1.7956

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.384	O1	C3	H7	111.834
O1	C3	H8	111.831	O1	C4	C2	91.384
O1	C4	H9	111.834	O1	C4	H10	111.831
C2	C3	H7	115.073	C2	C3	H8	115.030
C2	C4	H9	115.073	C2	C4	H10	115.030
C3	O1	C4	90.527	C3	C2	C4	86.704
C3	C2	H5	114.548	C3	C2	H6	114.599
C4	C2	H5	114.548	C4	C2	H6	114.599
H5	C2	H6	110.233	H7	C3	H8	110.439
H9	C4	H10	110.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.459
2	C	-0.479
3	C	-0.122
4	C	-0.122
5	H	0.206
6	H	0.206
7	H	0.193
8	H	0.192
9	H	0.193
10	H	0.192

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

	x	y	z	Total
	-0.005	2.264	0.000	2.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.149	0.009	0.000
y	0.009	-27.967	0.000
z	0.000	0.000	-22.479

Traceless
	x	y	z
x	1.074	0.009	0.000
y	0.009	-4.654	0.000
z	0.000	0.000	3.580

Polar
3z²-r²	7.159
x²-y²	3.818
xy	0.009
xz	0.000
yz	0.000

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

	x	y	z
x	4.298	-0.000	0.000
y	-0.000	4.134	0.000
z	0.000	0.000	5.473

<r²> (average value of r²) Å²

<r²>	68.391
(<r²>)^1/2	8.270

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)