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

using model chemistry: wB97X-D/6-31G

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/6-31G
 hartrees
Energy at 0K-340.919748
Energy at 298.15K 
HF Energy-340.919748
Nuclear repulsion energy225.802509
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/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 A1 3414 3414 1.66      
2 A1 1899 1899 558.95      
3 A1 1693 1693 0.01      
4 A1 1199 1199 78.84      
5 A1 1096 1096 83.53      
6 A1 875 875 30.17      
7 A1 735 735 3.07      
8 A2 902 902 0.00      
9 A2 568 568 0.00      
10 B1 787 787 34.56      
11 B1 719 719 81.04      
12 B1 245 245 2.99      
13 B2 3385 3385 12.68      
14 B2 1362 1362 6.66      
15 B2 1065 1065 88.19      
16 B2 996 996 57.19      
17 B2 892 892 0.24      
18 B2 508 508 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11170.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11170.0 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/6-31G
ABC
0.30722 0.13385 0.09323

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.808
O2 0.000 0.000 2.014
O3 0.000 1.121 -0.025
O4 0.000 -1.121 -0.025
C5 0.000 0.666 -1.359
C6 0.000 -0.666 -1.359
H7 0.000 1.414 -2.127
H8 0.000 -1.414 -2.127

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20541.39691.39692.26722.26723.25853.2585
O21.20542.32682.32683.43763.43764.37594.3759
O31.39692.32682.24151.40862.22972.12243.2929
O41.39692.32682.24152.22971.40863.29292.1224
C52.26723.43761.40862.22971.33281.07232.2178
C62.26723.43762.22971.40861.33282.21781.0723
H73.25854.37592.12243.29291.07232.21782.8278
H83.25854.37593.29292.12242.21781.07232.8278

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 107.827 C1 O4 C6 107.827
O2 C1 O3 126.645 O2 C1 O4 126.645
O3 C1 O4 106.710 O3 C5 C6 108.818
O3 C5 H7 116.985 O4 C6 C5 108.818
O4 C6 H8 116.985 C5 C6 H8 134.197
C6 C5 H7 134.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.732      
2 O -0.370      
3 O -0.499      
4 O -0.499      
5 C 0.070      
6 C 0.070      
7 H 0.247      
8 H 0.247      


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 -5.247 5.247
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.014 0.000 0.000
y 0.000 -34.195 0.000
z 0.000 0.000 -32.768
Traceless
 xyz
x 0.468 0.000 0.000
y 0.000 -1.305 0.000
z 0.000 0.000 0.837
Polar
3z2-r21.674
x2-y21.182
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.211 0.000 0.000
y 0.000 5.253 0.000
z 0.000 0.000 7.105


<r2> (average value of r2) Å2
<r2> 117.815
(<r2>)1/2 10.854