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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-340.698778
Energy at 298.15K 
HF Energy-339.464403
Nuclear repulsion energy230.161503
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 MP2=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3379 3208 0.49      
2 A1 1930 1832 617.19      
3 A1 1672 1588 3.51      
4 A1 1218 1156 152.56      
5 A1 1137 1080 21.41      
6 A1 907 861 39.63      
7 A1 745 708 2.22      
8 A2 838 795 0.00      
9 A2 589 559 0.00      
10 B1 796 756 1.27      
11 B1 737 699 81.74      
12 B1 247 235 0.84      
13 B2 3348 3178 11.14      
14 B2 1389 1318 23.94      
15 B2 1123 1066 72.78      
16 B2 1067 1013 61.71      
17 B2 906 861 0.51      
18 B2 535 508 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11281.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10710.4 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 MP2=FULL/cc-pVTZ
ABC
0.31445 0.14061 0.09716

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.967
O3 0.000 1.106 -0.022
O4 0.000 -1.106 -0.022
C5 0.000 0.664 -1.323
C6 0.000 -0.664 -1.323
H7 0.000 1.396 -2.099
H8 0.000 -1.396 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18761.36561.36562.20482.20483.19963.1996
O21.18762.27582.27583.35633.35634.29964.2996
O31.36562.27582.21111.37362.19622.09763.2516
O41.36562.27582.21112.19621.37363.25162.0976
C52.20483.35631.37362.19621.32811.06712.2014
C62.20483.35632.19621.37361.32812.20141.0671
H73.19964.29962.09763.25161.06712.20142.7916
H83.19964.29963.25162.09762.20141.06712.7916

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.197 C1 O4 C6 107.197
O2 C1 O3 125.946 O2 C1 O4 125.946
O3 C1 O4 108.108 O3 C5 C6 108.749
O3 C5 H7 117.958 O4 C6 C5 108.749
O4 C6 H8 117.958 C5 C6 H8 133.294
C6 C5 H7 133.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability