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

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-340.984586
Energy at 298.15K 
HF Energy-340.984586
Nuclear repulsion energy225.075363
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/LANL2DZ
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 3417 3417 0.35      
2 A1 1867 1867 655.79      
3 A1 1673 1673 0.50      
4 A1 1193 1193 113.89      
5 A1 1092 1092 65.55      
6 A1 856 856 31.18      
7 A1 723 723 2.07      
8 A2 889 889 0.00      
9 A2 569 569 0.00      
10 B1 780 780 53.10      
11 B1 725 725 83.05      
12 B1 242 242 2.97      
13 B2 3383 3383 14.82      
14 B2 1345 1345 6.88      
15 B2 1059 1059 71.00      
16 B2 981 981 84.95      
17 B2 886 886 2.57      
18 B2 496 496 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11086.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11086.7 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 wB97X-D/LANL2DZ
ABC
0.30470 0.13310 0.09264

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.811
O2 0.000 0.000 2.020
O3 0.000 1.125 -0.026
O4 0.000 -1.125 -0.026
C5 0.000 0.671 -1.362
C6 0.000 -0.671 -1.362
H7 0.000 1.416 -2.135
H8 0.000 -1.416 -2.135

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20881.40221.40222.27402.27403.26843.2684
O21.20882.33482.33483.44753.44754.38924.3892
O31.40222.33482.24971.41062.23812.12863.3017
O41.40222.33482.24972.23811.41063.30172.1286
C52.27403.44751.41062.23811.34221.07342.2255
C62.27403.44752.23811.41061.34222.22551.0734
H73.26844.38922.12863.30171.07342.22552.8317
H83.26844.38923.30172.12862.22551.07342.8317

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 107.894 C1 O4 C6 107.894
O2 C1 O3 126.659 O2 C1 O4 126.659
O3 C1 O4 106.683 O3 C5 C6 108.764
O3 C5 H7 117.303 O4 C6 C5 108.764
O4 C6 H8 117.303 C5 C6 H8 133.933
C6 C5 H7 133.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.366      
2 O -0.210      
3 O -0.283      
4 O -0.283      
5 C -0.073      
6 C -0.073      
7 H 0.277      
8 H 0.277      


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 -5.364 5.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.431 0.000 0.000
y 0.000 -34.519 0.000
z 0.000 0.000 -33.296
Traceless
 xyz
x 0.476 0.000 0.000
y 0.000 -1.155 0.000
z 0.000 0.000 0.679
Polar
3z2-r21.357
x2-y21.087
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.480 0.000 0.000
y 0.000 5.481 0.000
z 0.000 0.000 7.263


<r2> (average value of r2) Å2
<r2> 118.698
(<r2>)1/2 10.895