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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-267.572440
Energy at 298.15K 
HF Energy-266.791008
Nuclear repulsion energy194.541493
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 MP3=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3187 2991 16.76      
2 A 3090 2900 13.19      
3 A 3086 2895 93.42      
4 A 1621 1521 5.66      
5 A 1581 1483 1.42      
6 A 1433 1345 10.91      
7 A 1294 1214 5.20      
8 A 1256 1179 75.82      
9 A 1207 1133 100.12      
10 A 1185 1112 50.65      
11 A 1010 948 0.71      
12 A 992 931 6.87      
13 A 749 703 0.24      
14 A 285 268 0.86      
15 B 3193 2996 35.08      
16 B 3136 2942 63.87      
17 B 3094 2903 62.65      
18 B 1574 1477 1.44      
19 B 1478 1387 10.73      
20 B 1382 1297 0.02      
21 B 1267 1189 4.50      
22 B 1193 1119 24.33      
23 B 1146 1075 36.76      
24 B 1007 945 48.64      
25 B 943 885 24.93      
26 B 660 619 5.18      
27 B 13i 12i 19.99      

Unscaled Zero Point Vibrational Energy (zpe) 21018.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 19721.3 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 MP3=FULL/6-31G*
ABC
0.25986 0.25475 0.14412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.203
C2 -0.287 0.706 -0.944
C3 0.287 -0.706 -0.944
O4 0.000 1.144 0.375
O5 0.000 -1.144 0.375
H6 0.897 0.037 1.835
H7 -0.897 -0.037 1.835
H8 -1.369 0.696 -1.138
H9 1.369 -0.696 -1.138
H10 -0.200 -1.386 -1.647
H11 0.200 1.386 -1.647

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.27852.27851.41261.41261.09821.09822.79972.79973.17553.1755
C22.27851.52491.41932.29083.09442.94101.09912.17862.20891.0924
C32.27851.52492.29081.41932.94103.09442.17861.09911.09242.2089
O41.41261.41932.29082.28902.04042.08182.08922.74763.24532.0463
O51.41262.29081.41932.28902.08182.04042.74762.08922.04633.2453
H61.09823.09442.94102.04042.08181.79613.79593.09823.91863.7989
H71.09822.94103.09442.08182.04041.79613.09823.79593.79893.9186
H82.79971.09912.17862.08922.74763.79593.09823.07142.44121.7880
H92.79972.17861.09912.74762.08923.09823.79593.07141.78802.4412
H103.17552.20891.09243.24532.04633.91863.79892.44121.78802.8004
H113.17551.09242.20892.04633.24533.79893.91861.78802.44122.8004

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 107.135 C1 O5 C3 107.135
C2 C3 O5 102.107 C2 C3 H9 111.213
C2 C3 H10 114.099 C3 C2 O4 102.107
C3 C2 H8 111.213 C3 C2 H11 114.099
O4 C1 O5 108.230 O4 C1 H6 108.053
O4 C1 H7 111.402 O4 C2 H8 111.472
O4 C2 H11 108.412 O5 C1 H6 111.402
O5 C1 H7 108.053 O5 C3 H9 111.472
O5 C3 H10 108.412 H6 C1 H7 109.714
H8 C2 H11 109.352 H9 C3 H10 109.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability