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 LSDA/TZVP

	hartrees
Energy at 0K	-192.149593
Energy at 298.15K
HF Energy	-192.149593
Nuclear repulsion energy	128.823925

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 LSDA/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2990	18.21
2	A₁	2952	2918	0.19
3	A₁	1478	1461	0.00
4	A₁	1426	1409	7.88
5	A₁	1340	1324	0.01
6	A₁	1065	1052	7.06
7	A₁	941	930	31.70
8	A₁	796	787	2.98
9	A₂	2987	2953	0.00
10	A₂	1196	1182	0.00
11	A₂	1137	1124	0.00
12	A₂	819	809	0.00
13	B₁	3085	3049	13.27
14	B₁	2986	2952	68.14
15	B₁	1154	1141	0.74
16	B₁	1118	1105	1.07
17	B₁	750	741	0.47
18	B₁	39i	39i	2.25
19	B₂	2941	2907	147.29
20	B₂	1447	1430	0.07
21	B₂	1286	1271	1.91
22	B₂	1230	1216	26.57
23	B₂	1059	1047	100.77
24	B₂	961	950	5.86

Unscaled Zero Point Vibrational Energy (zpe) 18569.0 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 18353.6 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 LSDA/TZVP

A	B	C
0.40967	0.39660	0.22805

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

Geometric Data calculated at LSDA/TZVP

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	-1.066
C3	0.000	1.023	0.063
C4	0.000	-1.023	0.063
H5	0.895	0.000	-1.700
H6	-0.895	0.000	-1.700
H7	0.898	1.662	0.128
H8	-0.898	1.662	0.128
H9	-0.898	-1.662	0.128
H10	0.898	-1.662	0.128

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1315	1.4324	1.4324	2.9065	2.9065	2.1090	2.1090	2.1090	2.1090
C2	2.1315		1.5241	1.5241	1.0969	1.0969	2.2354	2.2354	2.2354	2.2354
C3	1.4324	1.5241		2.0470	2.2265	2.2265	1.1040	1.1040	2.8328	2.8328
C4	1.4324	1.5241	2.0470		2.2265	2.2265	2.8328	2.8328	1.1040	1.1040
H5	2.9065	1.0969	2.2265	2.2265		1.7908	2.4710	3.0532	3.0532	2.4710
H6	2.9065	1.0969	2.2265	2.2265	1.7908		3.0532	2.4710	2.4710	3.0532
H7	2.1090	2.2354	1.1040	2.8328	2.4710	3.0532		1.7960	3.7789	3.3249
H8	2.1090	2.2354	1.1040	2.8328	3.0532	2.4710	1.7960		3.3249	3.7789
H9	2.1090	2.2354	2.8328	1.1040	3.0532	2.4710	3.7789	3.3249		1.7960
H10	2.1090	2.2354	2.8328	1.1040	2.4710	3.0532	3.3249	3.7789	1.7960

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.211	O1	C3	H7	111.853
O1	C3	H8	111.853	O1	C4	C2	92.211
O1	C4	H9	111.853	O1	C4	H10	111.853
C2	C3	H7	115.618	C2	C3	H8	115.618
C2	C4	H9	115.618	C2	C4	H10	115.618
C3	O1	C4	91.210	C3	C2	C4	84.369
C3	C2	H5	115.342	C3	C2	H6	115.342
C4	C2	H5	115.342	C4	C2	H6	115.342
H5	C2	H6	109.431	H7	C3	H8	108.854
H9	C4	H10	108.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.180
2	C	-0.365
3	C	-0.217
4	C	-0.217
5	H	0.191
6	H	0.191
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149

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	-2.018	2.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.438	0.000	0.000
y	0.000	-23.427	0.000
z	0.000	0.000	-28.229

Traceless
	x	y	z
x	1.390	0.000	0.000
y	0.000	2.907	0.000
z	0.000	0.000	-4.297

Polar
3z²-r²	-8.594
x²-y²	-1.011
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	5.395	0.000	0.000
y	0.000	6.426	0.000
z	0.000	0.000	5.348

<r²> (average value of r²) Å²

<r²>	66.089
(<r²>)^1/2	8.129

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-192.149600
Energy at 298.15K	-192.156798
HF Energy	-192.149600
Nuclear repulsion energy	128.890961

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 LSDA/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3048	13.98
2	A'	3024	2989	19.16
3	A'	2992	2958	48.74
4	A'	2945	2911	21.31
5	A'	1477	1460	0.10
6	A'	1424	1407	7.73
7	A'	1337	1322	0.04
8	A'	1158	1145	0.51
9	A'	1120	1107	1.54
10	A'	1065	1053	7.67
11	A'	938	927	30.83
12	A'	816	807	4.66
13	A'	726	717	0.61
14	A'	70	69	2.48
15	A"	2993	2959	15.70
16	A"	2935	2901	126.81
17	A"	1446	1429	0.04
18	A"	1282	1268	1.30
19	A"	1232	1217	23.22
20	A"	1190	1176	3.21
21	A"	1135	1122	0.51
22	A"	1054	1042	98.30
23	A"	960	949	4.45
24	A"	819	810	0.49

Unscaled Zero Point Vibrational Energy (zpe) 18611.1 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 18395.3 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 LSDA/TZVP

A	B	C
0.40991	0.39661	0.22895

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

Geometric Data calculated at LSDA/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.132	-1.056	0.000
C2	-0.035	1.065	0.000
C3	-0.035	-0.066	1.021
C4	-0.035	-0.066	-1.021
H5	0.879	1.672	0.000
H6	-0.913	1.723	0.000
H7	0.794	-0.079	1.748
H8	-0.990	-0.194	1.564
H9	0.794	-0.079	-1.748
H10	-0.990	-0.194	-1.564

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1278	1.4327	1.4327	2.8288	2.9691	2.1096	2.1090	2.1096	2.1090
C2	2.1278		1.5236	1.5236	1.0973	1.0969	2.2475	2.2230	2.2475	2.2230
C3	1.4327	1.5236		2.0427	2.2132	2.2388	1.1027	1.1055	2.8910	2.7588
C4	1.4327	1.5236	2.0427		2.2132	2.2388	2.8910	2.7588	1.1027	1.1055
H5	2.8288	1.0973	2.2132	2.2132		1.7924	2.4755	3.0691	2.4755	3.0691
H6	2.9691	1.0969	2.2388	2.2388	1.7924		3.0356	2.4750	3.0356	2.4750
H7	2.1096	2.2475	1.1027	2.8910	2.4755	3.0356		1.7971	3.4963	3.7636
H8	2.1090	2.2230	1.1055	2.7588	3.0691	2.4750	1.7971		3.7636	3.1277
H9	2.1096	2.2475	2.8910	1.1027	2.4755	3.0356	3.4963	3.7636		1.7971
H10	2.1090	2.2230	2.7588	1.1055	3.0691	2.4750	3.7636	3.1277	1.7971

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.017	O1	C3	H7	111.967
O1	C3	H8	111.740	O1	C4	C2	92.017
O1	C4	H9	111.967	O1	C4	H10	111.740
C2	C3	H7	116.773	C2	C3	H8	114.521
C2	C4	H9	116.773	C2	C4	H10	114.521
C3	O1	C4	90.946	C3	C2	C4	84.188
C3	C2	H5	114.243	C3	C2	H6	116.428
C4	C2	H5	114.243	C4	C2	H6	116.428
H5	C2	H6	109.548	H7	C3	H8	108.943
H9	C4	H10	108.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.183
2	C	-0.362
3	C	-0.219
4	C	-0.219
5	H	0.186
6	H	0.194
7	H	0.156
8	H	0.145
9	H	0.156
10	H	0.145

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

	x	y	z	Total
	-0.243	1.994	0.000	2.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.534	0.449	0.000
y	0.449	-28.182	0.000
z	0.000	0.000	-23.384

Traceless
	x	y	z
x	1.249	0.449	0.000
y	0.449	-4.223	0.000
z	0.000	0.000	2.974

Polar
3z²-r²	5.948
x²-y²	3.648
xy	0.449
xz	0.000
yz	0.000

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

	x	y	z
x	5.427	-0.015	0.000
y	-0.015	5.359	0.000
z	0.000	0.000	6.426

<r²> (average value of r²) Å²

<r²>	65.987
(<r²>)^1/2	8.123

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/TZVP

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: LSDA/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)