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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-267.552957
Energy at 298.15K-267.561208
HF Energy-266.790804
Nuclear repulsion energy194.376427
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 MP3/6-31G*
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 16.82      
2 A 3089 2900 10.38      
3 A 3085 2895 96.15      
4 A 1620 1521 5.78      
5 A 1580 1483 1.49      
6 A 1432 1344 10.97      
7 A 1291 1212 5.20      
8 A 1253 1177 76.66      
9 A 1205 1131 93.61      
10 A 1184 1112 55.94      
11 A 1008 946 0.71      
12 A 990 929 6.89      
13 A 747 702 0.24      
14 A 285 268 0.86      
15 A 3192 2996 35.33      
16 A 3135 2942 64.03      
17 A 3094 2904 62.70      
18 A 1573 1477 1.36      
19 A 1476 1385 10.91      
20 A 1380 1295 0.01      
21 A 1264 1187 4.54      
22 A 1192 1119 23.98      
23 A 1144 1074 36.99      
24 A 1006 944 48.54      
25 A 942 884 24.74      
26 A 659 619 5.19      
27 A 10 10 20.07      

Unscaled Zero Point Vibrational Energy (zpe) 21011.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 19721.7 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 MP3/6-31G*
ABC
0.25943 0.25427 0.14385

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.205
C2 -0.308 0.694 -0.944
C3 0.308 -0.694 -0.944
O4 0.000 1.147 0.372
O5 0.000 -1.147 0.372
H6 0.899 0.040 1.832
H7 -0.899 -0.040 1.832
H8 -1.394 0.646 -1.101
H9 1.394 -0.646 -1.101
H10 -0.137 -1.391 -1.657
H11 0.137 1.391 -1.657

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.27932.27931.41781.41781.09681.09682.77102.77103.18523.1852
C22.27931.51961.42552.28453.09712.93171.09842.17292.21111.0919
C32.27931.51962.28451.42552.93173.09712.17291.09841.09192.2111
O41.41781.42552.28452.29462.04092.08572.08912.70753.25282.0482
O51.41782.28451.42552.29462.08572.04092.70752.08912.04823.2528
H61.09683.09712.93172.04092.08571.79993.77203.05253.91093.8184
H71.09682.93173.09712.08572.04091.79993.05253.77203.81843.9109
H82.77101.09842.17292.08912.70753.77203.05253.07372.45841.7913
H92.77102.17291.09842.70752.08913.05253.77203.07371.79132.4584
H103.18522.21111.09193.25282.04823.91093.81842.45841.79132.7964
H113.18521.09192.21112.04823.25283.81843.91091.79132.45842.7964

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 106.576 C1 O5 C3 106.576
C2 C3 O5 101.689 C2 C3 H9 111.173
C2 C3 H10 114.715 C3 C2 O4 101.689
C3 C2 H8 111.173 C3 C2 H11 114.715
O4 C1 O5 108.040 O4 C1 H6 107.828
O4 C1 H7 111.440 O4 C2 H8 111.074
O4 C2 H11 108.171 O5 C1 H6 111.440
O5 C1 H7 107.828 O5 C3 H9 111.074
O5 C3 H10 108.171 H6 C1 H7 110.269
H8 C2 H11 109.739 H9 C3 H10 109.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability