CCCBDB calculation results Page

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-268.355745
Energy at 298.15K
HF Energy	-268.355745
Nuclear repulsion energy	195.096693

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3003	22.10
2	A	3034	2897	3.02
3	A	3025	2889	129.37
4	A	1555	1485	1.38
5	A	1527	1459	0.59
6	A	1398	1335	5.78
7	A	1268	1211	9.92
8	A	1237	1181	62.19
9	A	1180	1127	124.55
10	A	1155	1103	54.05
11	A	990	945	4.67
12	A	963	920	4.30
13	A	746	712	0.72
14	A	270	258	0.66
15	B	3150	3008	30.50
16	B	3070	2932	63.08
17	B	3042	2905	74.11
18	B	1522	1454	5.41
19	B	1451	1386	8.89
20	B	1361	1300	0.30
21	B	1251	1195	3.80
22	B	1161	1109	18.48
23	B	1099	1049	34.58
24	B	976	932	73.20
25	B	916	875	21.55
26	B	650	621	4.45
27	B	81i	77i	20.28

Unscaled Zero Point Vibrational Energy (zpe) 20530.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19606.2 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 wB97X-D/TZVP

A	B	C
0.26134	0.25643	0.14455

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
C2	-0.299	0.696	-0.942
C3	0.299	-0.696	-0.942
O4	0.000	1.142	0.372
O5	0.000	-1.142	0.372
H6	0.899	0.041	1.826
H7	-0.899	-0.041	1.826
H8	-1.382	0.659	-1.105
H9	1.382	-0.659	-1.105
H10	-0.158	-1.383	-1.651
H11	0.158	1.383	-1.651

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2744	2.2744	1.4123	1.4123	1.0949	1.0949	2.7695	2.7695	3.1753	3.1753
C2	2.2744		1.5146	1.4198	2.2792	3.0864	2.9262	1.0957	2.1651	2.2012	1.0887
C3	2.2744	1.5146		2.2792	1.4198	2.9262	3.0864	2.1651	1.0957	1.0887	2.2012
O4	1.4123	1.4198	2.2792		2.2847	2.0336	2.0788	2.0799	2.7086	3.2401	2.0437
O5	1.4123	2.2792	1.4198	2.2847		2.0788	2.0336	2.7086	2.0799	2.0437	3.2401
H6	1.0949	3.0864	2.9262	2.0336	2.0788		1.8005	3.7652	3.0516	3.9032	3.8000
H7	1.0949	2.9262	3.0864	2.0788	2.0336	1.8005		3.0516	3.7652	3.8000	3.9032
H8	2.7695	1.0957	2.1651	2.0799	2.7086	3.7652	3.0516		3.0621	2.4426	1.7877
H9	2.7695	2.1651	1.0957	2.7086	2.0799	3.0516	3.7652	3.0621		1.7877	2.4426
H10	3.1753	2.2012	1.0887	3.2401	2.0437	3.9032	3.8000	2.4426	1.7877		2.7850
H11	3.1753	1.0887	2.2012	2.0437	3.2401	3.8000	3.9032	1.7877	2.4426	2.7850

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	106.847	C1	O5	C3	106.847
C2	C3	O5	101.874	C2	C3	H9	111.074
C2	C3	H10	114.476	C3	C2	O4	101.874
C3	C2	H8	111.074	C3	C2	H11	114.476
O4	C1	O5	107.963	O4	C1	H6	107.735
O4	C1	H7	111.391	O4	C2	H8	110.894
O4	C2	H11	108.394	O5	C1	H6	111.391
O5	C1	H7	107.735	O5	C3	H9	110.894
O5	C3	H10	108.394	H6	C1	H7	110.622
H8	C2	H11	109.851	H9	C3	H10	109.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.108
3	C	-0.108
4	O	-0.270
5	O	-0.270
6	H	0.099
7	H	0.099
8	H	0.114
9	H	0.114
10	H	0.127
11	H	0.127

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	-1.289	1.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.240	-0.381	0.000
y	-0.381	-35.083	0.000
z	0.000	0.000	-25.759

Traceless
	x	y	z
x	1.181	-0.381	0.000
y	-0.381	-7.583	0.000
z	0.000	0.000	6.403

Polar
3z²-r²	12.805
x²-y²	5.843
xy	-0.381
xz	0.000
yz	0.000

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

	x	y	z
x	5.589	-0.085	0.000
y	-0.085	5.507	0.000
z	0.000	0.000	6.805

<r²> (average value of r²) Å²

<r²>	92.800
(<r²>)^1/2	9.633

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-268.356427
Energy at 298.15K	-268.364814
HF Energy	-268.356427
Nuclear repulsion energy	195.039815

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3013	25.70
2	A	3151	3009	35.98
3	A	3120	2979	22.44
4	A	3061	2924	69.14
5	A	3034	2898	42.52
6	A	2955	2822	109.93
7	A	1562	1492	2.32
8	A	1541	1471	0.36
9	A	1528	1459	3.68
10	A	1442	1377	13.44
11	A	1388	1325	0.09
12	A	1361	1300	0.13
13	A	1285	1227	4.81
14	A	1254	1197	5.01
15	A	1235	1179	0.49
16	A	1209	1155	81.40
17	A	1171	1118	6.02
18	A	1136	1085	126.70
19	A	1099	1049	39.02
20	A	1013	967	31.75
21	A	973	929	69.26
22	A	957	914	29.38
23	A	861	822	4.33
24	A	753	719	1.64
25	A	724	692	5.91
26	A	311	297	13.38
27	A	60	57	3.49

Unscaled Zero Point Vibrational Energy (zpe) 20668.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19738.3 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 wB97X-D/TZVP

A	B	C
0.26506	0.25217	0.14425

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	-0.050	0.077
C2	-1.002	-0.680	-0.136
C3	-0.875	0.798	0.197
O4	0.319	-1.162	0.059
O5	0.435	1.081	-0.253
H6	1.621	0.043	1.087
H7	1.989	-0.164	-0.661
H8	-1.308	-0.823	-1.178
H9	-0.962	0.968	1.279
H10	-1.580	1.441	-0.327
H11	-1.687	-1.221	0.518

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2929	2.2382	1.4146	1.4003	1.1003	1.0924	2.9025	2.6686	3.1735	3.1394
C2	2.2929		1.5203	1.4199	2.2754	2.9825	3.0803	1.0954	2.1723	2.2063	1.0903
C3	2.2382	1.5203		2.3001	1.4141	2.7559	3.1415	2.1693	1.0985	1.0883	2.1991
O4	1.4146	1.4199	2.3001		2.2676	2.0501	2.0746	2.0716	2.7694	3.2453	2.0588
O5	1.4003	2.2754	1.4141	2.2676		2.0687	2.0326	2.7415	2.0763	2.0480	3.2235
H6	1.1003	2.9825	2.7559	2.0501	2.0687		1.7981	3.8019	2.7506	3.7684	3.5862
H7	1.0924	3.0803	3.1415	2.0746	2.0326	1.7981		3.4015	3.7088	3.9273	4.0025
H8	2.9025	1.0954	2.1693	2.0716	2.7415	3.8019	3.4015		3.0600	2.4335	1.7825
H9	2.6686	2.1723	1.0985	2.7694	2.0763	2.7506	3.7088	3.0600		1.7850	2.4278
H10	3.1735	2.2063	1.0883	3.2453	2.0480	3.7684	3.9273	2.4335	1.7850		2.7943
H11	3.1394	1.0903	2.1991	2.0588	3.2235	3.5862	4.0025	1.7825	2.4278	2.7943

picture of 1,3-Dioxolane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.989	C1	O5	C3	105.367
C2	C3	O5	101.625	C2	C3	H9	111.067
C2	C3	H10	114.498	C3	C2	O4	102.890
C3	C2	H8	111.014	C3	C2	H11	113.762
O4	C1	O5	107.331	O4	C1	H6	108.565
O4	C1	H7	111.037	O4	C2	H8	110.224
O4	C2	H11	109.510	O5	C1	H6	111.074
O5	C1	H7	108.632	O5	C3	H9	110.832
O5	C3	H10	109.165	H6	C1	H7	110.175
H8	C2	H11	109.273	H9	C3	H10	109.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	-0.099
3	C	-0.118
4	O	-0.253
5	O	-0.258
6	H	0.087
7	H	0.129
8	H	0.122
9	H	0.120
10	H	0.135
11	H	0.109

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

	x	y	z	Total
	-1.334	0.235	0.985	1.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.779	-0.561	0.751
y	-0.561	-34.639	0.260
z	0.751	0.260	-29.696

Traceless
	x	y	z
x	6.389	-0.561	0.751
y	-0.561	-6.902	0.260
z	0.751	0.260	0.513

Polar
3z²-r²	1.027
x²-y²	8.861
xy	-0.561
xz	0.751
yz	0.260

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

	x	y	z
x	6.711	-0.049	0.055
y	-0.049	5.581	0.054
z	0.055	0.054	5.510

<r²> (average value of r²) Å²

<r²>	92.913
(<r²>)^1/2	9.639

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-268.355756
Energy at 298.15K
HF Energy	-268.355756
Nuclear repulsion energy	195.067877

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3009	30.01
2	A	3146	3005	22.61
3	A	3071	2932	63.14
4	A	3040	2904	74.06
5	A	3033	2896	0.66
6	A	3025	2889	131.76
7	A	1553	1483	1.16
8	A	1533	1464	0.62
9	A	1527	1459	4.77
10	A	1448	1383	9.59
11	A	1407	1344	6.47
12	A	1366	1304	0.13
13	A	1266	1209	11.25
14	A	1250	1194	3.99
15	A	1232	1176	70.97
16	A	1180	1127	86.35
17	A	1159	1107	82.47
18	A	1156	1104	19.22
19	A	1102	1052	32.77
20	A	990	945	4.74
21	A	978	934	70.12
22	A	962	919	3.93
23	A	924	882	25.39
24	A	744	711	0.65
25	A	660	631	4.55
26	A	278	265	0.66
27	A	110i	105i	20.28

Unscaled Zero Point Vibrational Energy (zpe) 20534.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19610.4 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 wB97X-D/TZVP

A	B	C
0.26135	0.25628	0.14444

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.202	-0.000	0.000
C2	-0.942	0.731	0.196
C3	-0.942	-0.731	-0.196
O4	0.371	1.130	-0.172
O5	0.371	-1.130	0.172
H6	1.825	-0.093	-0.896
H7	1.824	0.093	0.896
H8	-1.097	0.850	1.274
H9	-1.098	-0.850	-1.274
H10	-1.652	-1.348	0.351
H11	-1.652	1.348	-0.351

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2740	2.2740	1.4130	1.4130	1.0945	1.0945	2.7630	2.7633	3.1762	3.1762
C2	2.2740		1.5138	1.4211	2.2780	3.0861	2.9239	1.0957	2.1644	2.2026	1.0883
C3	2.2740	1.5138		2.2780	1.4211	2.9242	3.0860	2.1644	1.0957	1.0883	2.2026
O4	1.4130	1.4211	2.2780		2.2858	2.0324	2.0799	2.0801	2.7005	3.2417	2.0431
O5	1.4130	2.2780	1.4211	2.2858		2.0799	2.0324	2.7005	2.0801	2.0431	3.2418
H6	1.0945	3.0861	2.9242	2.0324	2.0799		1.8012	3.7596	3.0423	3.9009	3.8026
H7	1.0945	2.9239	3.0860	2.0799	2.0324	1.8012		3.0417	3.7597	3.8023	3.9007
H8	2.7630	1.0957	2.1644	2.0801	2.7005	3.7596	3.0417		3.0630	2.4475	1.7882
H9	2.7633	2.1644	1.0957	2.7005	2.0801	3.0423	3.7597	3.0630		1.7882	2.4475
H10	3.1762	2.2026	1.0883	3.2417	2.0431	3.9009	3.8023	2.4475	1.7882		2.7863
H11	3.1762	1.0883	2.2026	2.0431	3.2418	3.8026	3.9007	1.7882	2.4475	2.7863

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	106.713	C1	O5	C3	106.716
C2	C3	O5	101.778	C2	C3	H9	111.066
C2	C3	H10	114.675	C3	C2	O4	101.777
C3	C2	H8	111.066	C3	C2	H11	114.676
O4	C1	O5	107.965	O4	C1	H6	107.614
O4	C1	H7	111.456	O4	C2	H8	110.817
O4	C2	H11	108.285	O5	C1	H6	111.456
O5	C1	H7	107.614	O5	C3	H9	110.817
O5	C3	H10	108.285	H6	C1	H7	110.733
H8	C2	H11	109.918	H9	C3	H10	109.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.108
3	C	-0.108
4	O	-0.270
5	O	-0.270
6	H	0.099
7	H	0.099
8	H	0.114
9	H	0.114
10	H	0.127
11	H	0.127

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

	x	y	z	Total
	-1.290	0.000	0.001	1.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.772	-0.001	0.000
y	-0.001	-34.852	1.198
z	0.000	1.198	-29.465

Traceless
	x	y	z
x	6.387	-0.001	0.000
y	-0.001	-7.233	1.198
z	0.000	1.198	0.847

Polar
3z²-r²	1.693
x²-y²	9.080
xy	-0.001
xz	0.000
yz	1.198

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

	x	y	z
x	6.806	0.000	0.000
y	0.000	5.539	0.092
z	0.000	0.092	5.557

<r²> (average value of r²) Å²

<r²>	92.839
(<r²>)^1/2	9.635

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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