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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-192.911418
Energy at 298.15K
HF Energy	-192.911418
Nuclear repulsion energy	128.433442

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2971	26.23
2	A₁	3057	2918	0.65
3	A₁	1549	1479	0.11
4	A₁	1494	1427	4.34
5	A₁	1386	1323	2.78
6	A₁	1074	1025	9.41
7	A₁	959	916	34.49
8	A₁	813	777	3.89
9	A₂	3099	2959	0.00
10	A₂	1237	1181	0.00
11	A₂	1168	1116	0.00
12	A₂	841	803	0.00
13	B₁	3172	3029	27.98
14	B₁	3098	2958	73.04
15	B₁	1200	1146	0.35
16	B₁	1154	1101	2.56
17	B₁	772	737	0.48
18	B₁	25i	24i	4.01
19	B₂	3047	2910	158.94
20	B₂	1518	1450	1.54
21	B₂	1319	1259	0.03
22	B₂	1268	1210	13.30
23	B₂	1079	1031	107.21
24	B₂	968	924	4.19

Unscaled Zero Point Vibrational Energy (zpe) 19179.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18312.2 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 HSEh1PBE/6-31+G**

A	B	C
0.40610	0.39444	0.22591

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.067
C2	0.000	0.000	-1.073
C3	0.000	1.031	0.064
C4	0.000	-1.031	0.064
H5	0.891	0.000	-1.705
H6	-0.891	0.000	-1.705
H7	0.893	1.664	0.136
H8	-0.893	1.664	0.136
H9	-0.893	-1.664	0.136
H10	0.893	-1.664	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1402	1.4383	1.4383	2.9114	2.9114	2.1057	2.1057	2.1057	2.1057
C2	2.1402		1.5357	1.5357	1.0918	1.0918	2.2424	2.2424	2.2424	2.2424
C3	1.4383	1.5357		2.0629	2.2334	2.2334	1.0968	1.0968	2.8405	2.8405
C4	1.4383	1.5357	2.0629		2.2334	2.2334	2.8405	2.8405	1.0968	1.0968
H5	2.9114	1.0918	2.2334	2.2334		1.7812	2.4814	3.0559	3.0559	2.4814
H6	2.9114	1.0918	2.2334	2.2334	1.7812		3.0559	2.4814	2.4814	3.0559
H7	2.1057	2.2424	1.0968	2.8405	2.4814	3.0559		1.7861	3.7772	3.3282
H8	2.1057	2.2424	1.0968	2.8405	3.0559	2.4814	1.7861		3.3282	3.7772
H9	2.1057	2.2424	2.8405	1.0968	3.0559	2.4814	3.7772	3.3282		1.7861
H10	2.1057	2.2424	2.8405	1.0968	2.4814	3.0559	3.3282	3.7772	1.7861

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.989	O1	C3	H7	111.619
O1	C3	H8	111.619	O1	C4	C2	91.989
O1	C4	H9	111.619	O1	C4	H10	111.619
C2	C3	H7	115.819	C2	C3	H8	115.819
C2	C4	H9	115.819	C2	C4	H10	115.819
C3	O1	C4	91.637	C3	C2	C4	84.385
C3	C2	H5	115.378	C3	C2	H6	115.378
C4	C2	H5	115.378	C4	C2	H6	115.378
H5	C2	H6	109.313	H7	C3	H8	109.030
H9	C4	H10	109.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.385
2	C	-0.281
3	C	-0.137
4	C	-0.137
5	H	0.172
6	H	0.172
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	-2.170	2.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.272	0.000	0.000
y	0.000	-22.964	0.000
z	0.000	0.000	-28.271

Traceless
	x	y	z
x	1.346	0.000	0.000
y	0.000	3.307	0.000
z	0.000	0.000	-4.653

Polar
3z²-r²	-9.306
x²-y²	-1.307
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	5.035	0.000	0.000
y	0.000	6.041	0.000
z	0.000	0.000	5.194

<r²> (average value of r²) Å²

<r²>	66.296
(<r²>)^1/2	8.142

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-192.911419
Energy at 298.15K	-192.918568
HF Energy	-192.911419
Nuclear repulsion energy	128.441493

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3028	28.40
2	A'	3111	2971	26.94
3	A'	3099	2959	69.71
4	A'	3057	2919	3.21
5	A'	1549	1479	0.11
6	A'	1494	1427	4.32
7	A'	1386	1323	2.75
8	A'	1201	1146	0.33
9	A'	1154	1102	2.63
10	A'	1074	1025	9.35
11	A'	959	916	34.48
12	A'	818	781	3.94
13	A'	766	732	0.64
14	A'	17	16	4.04
15	A"	3101	2960	1.95
16	A"	3048	2910	156.30
17	A"	1518	1450	1.50
18	A"	1319	1259	0.04
19	A"	1269	1211	12.93
20	A"	1236	1181	0.35
21	A"	1168	1115	0.04
22	A"	1078	1029	106.67
23	A"	969	925	4.12
24	A"	841	803	0.07

Unscaled Zero Point Vibrational Energy (zpe) 19200.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18332.9 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 HSEh1PBE/6-31+G**

A	B	C
0.40613	0.39445	0.22603

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.049	-1.066	0.000
C2	-0.013	1.073	0.000
C3	-0.013	-0.065	1.031
C4	-0.013	-0.065	-1.031
H5	0.884	1.695	0.000
H6	-0.896	1.715	0.000
H7	0.857	-0.115	1.697
H8	-0.928	-0.158	1.630
H9	0.857	-0.115	-1.697
H10	-0.928	-0.158	-1.630

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1396	1.4385	1.4385	2.8845	2.9365	2.1061	2.1052	2.1061	2.1052
C2	2.1396		1.5355	1.5355	1.0919	1.0918	2.2465	2.2381	2.2465	2.2381
C3	1.4385	1.5355		2.0624	2.2283	2.2382	1.0963	1.0971	2.8636	2.8153
C4	1.4385	1.5355	2.0624		2.2283	2.2382	2.8636	2.8153	1.0963	1.0971
H5	2.8845	1.0919	2.2283	2.2283		1.7811	2.4810	3.0619	2.4810	3.0619
H6	2.9365	1.0918	2.2382	2.2382	1.7811		3.0496	2.4830	3.0496	2.4830
H7	2.1061	2.2465	1.0963	2.8636	2.4810	3.0496		1.7864	3.3931	3.7750
H8	2.1052	2.2381	1.0971	2.8153	3.0619	2.4830	1.7864		3.7750	3.2594
H9	2.1061	2.2465	2.8636	1.0963	2.4810	3.0496	3.3931	3.7750		1.7864
H10	2.1052	2.2381	2.8153	1.0971	3.0619	2.4830	3.7750	3.2594	1.7864

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.959	O1	C3	H7	111.661
O1	C3	H8	111.543	O1	C4	C2	91.959
O1	C4	H9	111.661	O1	C4	H10	111.543
C2	C3	H7	116.209	C2	C3	H8	115.449
C2	C4	H9	116.209	C2	C4	H10	115.449
C3	O1	C4	91.590	C3	C2	C4	84.380
C3	C2	H5	114.964	C3	C2	H6	115.808
C4	C2	H5	114.964	C4	C2	H6	115.808
H5	C2	H6	109.290	H7	C3	H8	109.059
H9	C4	H10	109.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.385
2	C	-0.280
3	C	-0.137
4	C	-0.137
5	H	0.172
6	H	0.171
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
	-0.106	2.168	0.000	2.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.284	0.176	0.000
y	0.176	-28.263	0.000
z	0.000	0.000	-22.959

Traceless
	x	y	z
x	1.328	0.176	0.000
y	0.176	-4.642	0.000
z	0.000	0.000	3.314

Polar
3z²-r²	6.628
x²-y²	3.980
xy	0.176
xz	0.000
yz	0.000

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

	x	y	z
x	5.039	-0.008	0.000
y	-0.008	5.196	0.000
z	0.000	0.000	6.040

<r²> (average value of r²) Å²

<r²>	66.281
(<r²>)^1/2	8.141

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)