CCCBDB calculation results Page

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	CS	¹A^'
1	3	no	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

¹A

yes

¹A^'

¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-268.140657
Energy at 298.15K
HF Energy	-268.140657
Nuclear repulsion energy	193.453526

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	2999	22.62
2	A	2919	2883	4.74
3	A	2909	2874	141.92
4	A	1494	1476	1.96
5	A	1457	1439	0.20
6	A	1325	1309	3.52
7	A	1213	1198	7.20
8	A	1167	1152	48.30
9	A	1113	1100	33.63
10	A	1088	1075	122.34
11	A	938	927	3.87
12	A	930	919	6.94
13	A	706	697	1.07
14	A	268	265	0.34
15	B	3040	3003	27.47
16	B	2944	2909	75.08
17	B	2930	2895	74.80
18	B	1453	1436	3.34
19	B	1374	1358	4.58
20	B	1294	1278	0.13
21	B	1181	1167	2.69
22	B	1109	1095	10.07
23	B	1015	1002	22.85
24	B	916	905	68.52
25	B	874	863	24.74
26	B	622	614	3.87
27	B	59i	58i	14.36

Unscaled Zero Point Vibrational Energy (zpe) 19627.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19389.9 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 PBEPBE/Def2TZVPP

A	B	C
0.25729	0.25179	0.14236

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.210
C2	-0.303	0.698	-0.948
C3	0.303	-0.698	-0.948
O4	0.000	1.154	0.375
O5	0.000	-1.154	0.375
H6	0.906	0.047	1.841
H7	-0.906	-0.047	1.841
H8	-1.394	0.658	-1.118
H9	1.394	-0.658	-1.118
H10	-0.157	-1.393	-1.662
H11	0.157	1.393	-1.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2882	2.2882	1.4244	1.4244	1.1052	1.1052	2.7916	2.7916	3.1959	3.1959
C2	2.2882		1.5213	1.4318	2.2959	3.1089	2.9495	1.1051	2.1782	2.2142	1.0974
C3	2.2882	1.5213		2.2959	1.4318	2.9495	3.1089	2.1782	1.1051	1.0974	2.2142
O4	1.4244	1.4318	2.2959		2.3080	2.0487	2.1007	2.1016	2.7300	3.2652	2.0570
O5	1.4244	2.2959	1.4318	2.3080		2.1007	2.0487	2.7300	2.1016	2.0570	3.2652
H6	1.1052	3.1089	2.9495	2.0487	2.1007		1.8143	3.7970	3.0804	3.9341	3.8271
H7	1.1052	2.9495	3.1089	2.1007	2.0487	1.8143		3.0804	3.7970	3.8271	3.9341
H8	2.7916	1.1051	2.1782	2.1016	2.7300	3.7970	3.0804		3.0827	2.4560	1.8008
H9	2.7916	2.1782	1.1051	2.7300	2.1016	3.0804	3.7970	3.0827		1.8008	2.4560
H10	3.1959	2.2142	1.0974	3.2652	2.0570	3.9341	3.8271	2.4560	1.8008		2.8038
H11	3.1959	1.0974	2.2142	2.0570	3.2652	3.8271	3.9341	1.8008	2.4560	2.8038

picture of 1,3-Dioxolane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	106.477	C1	O5	C3	106.477
C2	C3	O5	102.017	C2	C3	H9	111.073
C2	C3	H10	114.489	C3	C2	O4	102.017
C3	C2	H8	111.073	C3	C2	H11	114.489
O4	C1	O5	108.219	O4	C1	H6	107.494
O4	C1	H7	111.664	O4	C2	H8	111.218
O4	C2	H11	108.108	O5	C1	H6	111.664
O5	C1	H7	107.494	O5	C3	H9	111.218
O5	C3	H10	108.108	H6	C1	H7	110.326
H8	C2	H11	109.691	H9	C3	H10	109.691

Electronic energy levels 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.

	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 C3H6O2 (1,3-Dioxolane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2)

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)