CCCBDB calculation results Page

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-268.199730
Energy at 298.15K
HF Energy	-268.199730
Nuclear repulsion energy	192.901640

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3017	27.07
2	A	2954	2903	3.08
3	A	2947	2897	156.65
4	A	1517	1491	3.06
5	A	1487	1461	1.20
6	A	1349	1325	4.88
7	A	1223	1202	8.04
8	A	1179	1158	38.19
9	A	1128	1109	16.08
10	A	1093	1074	167.29
11	A	929	913	0.00
12	A	923	907	11.70
13	A	705	693	1.47
14	A	270	266	0.55
15	B	3074	3021	37.87
16	B	2992	2941	76.85
17	B	2962	2911	92.85
18	B	1482	1456	2.39
19	B	1394	1370	9.89
20	B	1314	1291	0.57
21	B	1196	1175	3.05
22	B	1121	1101	11.95
23	B	1016	998	24.50
24	B	910	895	73.73
25	B	876	861	37.76
26	B	631	620	4.05
27	B	51i	50i	19.16

Unscaled Zero Point Vibrational Energy (zpe) 19844.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 19503.1 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 B97D3/6-31+G**

A	B	C
0.25575	0.25022	0.14139

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.215
C2	-0.302	0.702	-0.952
C3	0.302	-0.702	-0.952
O4	0.000	1.158	0.376
O5	0.000	-1.158	0.376
H6	0.907	0.044	1.841
H7	-0.907	-0.044	1.841
H8	-1.393	0.670	-1.120
H9	1.393	-0.670	-1.120
H10	-0.165	-1.396	-1.661
H11	0.165	1.396	-1.661

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2981	2.2981	1.4300	1.4300	1.1031	1.1031	2.8002	2.8002	3.2010	3.2010
C2	2.2981		1.5275	1.4370	2.3054	3.1141	2.9542	1.1042	2.1866	2.2184	1.0963
C3	2.2981	1.5275		2.3054	1.4370	2.9542	3.1141	2.1866	1.1042	1.0963	2.2184
O4	1.4300	1.4370	2.3054		2.3163	2.0516	2.1013	2.1017	2.7424	3.2712	2.0574
O5	1.4300	2.3054	1.4370	2.3163		2.1013	2.0516	2.7424	2.1017	2.0574	3.2712
H6	1.1031	3.1141	2.9542	2.0516	2.1013		1.8164	3.8013	3.0846	3.9354	3.8264
H7	1.1031	2.9542	3.1141	2.1013	2.0516	1.8164		3.0846	3.8013	3.8264	3.9354
H8	2.8002	1.1042	2.1866	2.1017	2.7424	3.8013	3.0846		3.0913	2.4637	1.8017
H9	2.8002	2.1866	1.1042	2.7424	2.1017	3.0846	3.8013	3.0913		1.8017	2.4637
H10	3.2010	2.2184	1.0963	3.2712	2.0574	3.9354	3.8264	2.4637	1.8017		2.8119
H11	3.2010	1.0963	2.2184	2.0574	3.2712	3.8264	3.9354	1.8017	2.4637	2.8119

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	106.709	C1	O5	C3	106.709
C2	C3	O5	101.976	C2	C3	H9	111.187
C2	C3	H10	114.608	C3	C2	O4	101.976
C3	C2	H8	111.187	C3	C2	H11	114.608
O4	C1	O5	108.037	O4	C1	H6	107.544
O4	C1	H7	111.595	O4	C2	H8	110.935
O4	C2	H11	108.111	O5	C1	H6	111.595
O5	C1	H7	107.544	O5	C3	H9	110.935
O5	C3	H10	108.111	H6	C1	H7	110.535
H8	C2	H11	109.750	H9	C3	H10	109.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	-0.107
3	C	-0.107
4	O	-0.359
5	O	-0.359
6	H	0.134
7	H	0.134
8	H	0.145
9	H	0.145
10	H	0.153
11	H	0.153

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	-1.280	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.736	-0.411	0.000
y	-0.411	-35.531	0.000
z	0.000	0.000	-26.076

Traceless
	x	y	z
x	1.067	-0.411	0.000
y	-0.411	-7.625	0.000
z	0.000	0.000	6.558

Polar
3z²-r²	13.116
x²-y²	5.795
xy	-0.411
xz	0.000
yz	0.000

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

	x	y	z
x	5.938	-0.073	0.000
y	-0.073	6.110	0.000
z	0.000	0.000	7.309

<r²> (average value of r²) Å²

<r²>	94.671
(<r²>)^1/2	9.730

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-268.198314
Energy at 298.15K
HF Energy	-268.198314
Nuclear repulsion energy	191.096767

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 B97D3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31+G**

A	B	C
0.25575	0.25022	0.14139

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.067
2	C	-0.102
3	C	-0.109
4	O	-0.370
5	O	-0.361
6	H	0.135
7	H	0.139
8	H	0.147
9	H	0.146
10	H	0.156
11	H	0.153

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

	x	y	z	Total
	-1.294	0.109	0.153	1.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.685	-0.108	0.044
y	-0.108	-35.493	1.298
z	0.044	1.298	-30.056

Traceless
	x	y	z
x	7.090	-0.108	0.044
y	-0.108	-7.622	1.298
z	0.044	1.298	0.532

Polar
3z²-r²	1.064
x²-y²	9.808
xy	-0.108
xz	0.044
yz	1.298

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

	x	y	z
x	5.938	-0.073	0.000
y	-0.073	6.110	0.000
z	0.000	0.000	7.309

<r²> (average value of r²) Å²

<r²>	96.075
(<r²>)^1/2	9.802

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-268.199700
Energy at 298.15K
HF Energy	-268.199700
Nuclear repulsion energy	192.899197

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3021	37.99
2	A	3070	3017	26.79
3	A	2994	2943	76.80
4	A	2963	2912	92.57
5	A	2955	2904	8.22
6	A	2949	2898	151.29
7	A	1517	1491	3.10
8	A	1486	1461	1.14
9	A	1482	1456	2.36
10	A	1394	1370	9.84
11	A	1349	1326	4.87
12	A	1314	1291	0.58
13	A	1223	1202	8.31
14	A	1196	1175	3.08
15	A	1178	1158	37.80
16	A	1128	1108	14.14
17	A	1120	1101	11.95
18	A	1092	1074	168.89
19	A	1015	998	24.88
20	A	926	911	0.03
21	A	923	907	11.68
22	A	910	894	72.37
23	A	875	860	38.62
24	A	705	693	1.41
25	A	631	620	4.08
26	A	273	268	0.55
27	A	55i	54i	19.19

Unscaled Zero Point Vibrational Energy (zpe) 19842.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 19501.5 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 B97D3/6-31+G**

A	B	C
0.25573	0.25021	0.14142

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	-0.000	0.000
C2	-0.952	0.738	0.197
C3	-0.953	-0.738	-0.197
O4	0.376	1.145	-0.171
O5	0.376	-1.146	0.171
H6	1.841	-0.090	-0.904
H7	1.841	0.089	0.904
H8	-1.118	0.865	1.281
H9	-1.118	-0.865	-1.281
H10	-1.661	-1.358	0.365
H11	-1.661	1.358	-0.365

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2980	2.2980	1.4301	1.4301	1.1031	1.1031	2.7984	2.7986	3.2014	3.2014
C2	2.2980		1.5276	1.4372	2.3050	3.1144	2.9534	1.1042	2.1864	2.2189	1.0963
C3	2.2980	1.5276		2.3050	1.4372	2.9537	3.1143	2.1864	1.1042	1.0963	2.2189
O4	1.4301	1.4372	2.3050		2.3164	2.0516	2.1014	2.1019	2.7398	3.2717	2.0574
O5	1.4301	2.3050	1.4372	2.3164		2.1014	2.0516	2.7399	2.1019	2.0574	3.2717
H6	1.1031	3.1144	2.9537	2.0516	2.1014		1.8165	3.7999	3.0823	3.9350	3.8278
H7	1.1031	2.9534	3.1143	2.1014	2.0516	1.8165		3.0817	3.8000	3.8275	3.9348
H8	2.7984	1.1042	2.1864	2.1019	2.7399	3.7999	3.0817		3.0913	2.4648	1.8020
H9	2.7986	2.1864	1.1042	2.7398	2.1019	3.0823	3.8000	3.0913		1.8019	2.4648
H10	3.2014	2.2189	1.0963	3.2717	2.0574	3.9350	3.8275	2.4648	1.8019		2.8121
H11	3.2014	1.0963	2.2189	2.0574	3.2717	3.8278	3.9348	1.8020	2.4648	2.8121

picture of 1,3-Dioxolane state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	106.548	C1	O5	C3	106.551
C2	C3	O5	101.848	C2	C3	H9	111.112
C2	C3	H10	114.852	C3	C2	O4	101.847
C3	C2	H8	111.112	C3	C2	H11	114.853
O4	C1	O5	108.022	O4	C1	H6	107.478
O4	C1	H7	111.620	O4	C2	H8	110.863
O4	C2	H11	108.038	O5	C1	H6	111.620
O5	C1	H7	107.478	O5	C3	H9	110.863
O5	C3	H10	108.038	H6	C1	H7	110.632
H8	C2	H11	109.828	H9	C3	H10	109.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	-0.107
3	C	-0.106
4	O	-0.360
5	O	-0.360
6	H	0.134
7	H	0.134
8	H	0.145
9	H	0.145
10	H	0.153
11	H	0.153

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

	x	y	z	Total
	-1.280	0.000	0.000	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.073	-0.001	0.000
y	-0.001	-35.285	1.241
z	0.000	1.241	-29.982

Traceless
	x	y	z
x	6.561	-0.001	0.000
y	-0.001	-7.258	1.241
z	0.000	1.241	0.697

Polar
3z²-r²	1.395
x²-y²	9.212
xy	-0.001
xz	0.000
yz	1.241

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

	x	y	z
x	7.308	0.000	0.000
y	0.000	6.130	0.046
z	0.000	0.046	5.921

<r²> (average value of r²) Å²

<r²>	94.662
(<r²>)^1/2	9.729

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

	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: B97D3/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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