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

using model chemistry: wB97X-D/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-66.059948
Energy at 298.15K 
HF Energy-66.059948
Nuclear repulsion energy119.062023
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/CEP-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 A1 3352 3352 0.83      
2 A1 1945 1945 741.55      
3 A1 1711 1711 5.18      
4 A1 1217 1217 182.54      
5 A1 1145 1145 10.92      
6 A1 918 918 25.88      
7 A1 739 739 4.37      
8 A2 827 827 0.00      
9 A2 564 564 0.00      
10 B1 779 779 0.31      
11 B1 735 735 120.33      
12 B1 236 236 0.88      
13 B2 3324 3324 5.41      
14 B2 1385 1385 41.48      
15 B2 1124 1124 113.00      
16 B2 1073 1073 25.93      
17 B2 900 900 1.42      
18 B2 524 524 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11247.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11247.8 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/CEP-31G*
ABC
0.30769 0.13830 0.09542

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.983
O3 0.000 1.114 -0.020
O4 0.000 -1.114 -0.020
C5 0.000 0.677 -1.335
C6 0.000 -0.677 -1.335
H7 0.000 1.430 -2.114
H8 0.000 -1.430 -2.114

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20071.37261.37262.22362.22363.23063.2306
O21.20072.29182.29183.38713.38714.33994.3399
O31.37262.29182.22721.38622.22192.11833.2949
O41.37262.29182.22722.22191.38623.29492.1183
C52.22363.38711.38622.22191.35381.08342.2462
C62.22363.38712.22191.38621.35382.24621.0834
H73.23064.33992.11833.29491.08342.24622.8599
H83.23064.33993.29492.11832.24621.08342.8599

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 107.413 C1 O4 C6 107.413
O2 C1 O3 125.775 O2 C1 O4 125.775
O3 C1 O4 108.450 O3 C5 C6 108.362
O3 C5 H7 117.601 O4 C6 C5 108.362
O4 C6 H8 117.601 C5 C6 H8 134.037
C6 C5 H7 134.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.115      
2 O -0.086      
3 O -0.038      
4 O -0.038      
5 C -0.163      
6 C -0.163      
7 H 0.302      
8 H 0.302      


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 -5.032 5.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.877 0.000 0.000
y 0.000 -32.212 0.000
z 0.000 0.000 -32.894
Traceless
 xyz
x -0.324 0.000 0.000
y 0.000 0.673 0.000
z 0.000 0.000 -0.349
Polar
3z2-r2-0.698
x2-y2-0.665
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.036 0.000 0.000
y 0.000 5.779 0.000
z 0.000 0.000 7.047


<r2> (average value of r2) Å2
<r2> 92.298
(<r2>)1/2 9.607