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

using model chemistry: wB97X-D/3-21G*

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/3-21G*
 hartrees
Energy at 0K-339.170213
Energy at 298.15K 
HF Energy-339.170213
Nuclear repulsion energy225.817499
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/3-21G*
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 3396 3218 2.21      
2 A1 1962 1859 489.18      
3 A1 1681 1594 0.26      
4 A1 1198 1135 74.40      
5 A1 1096 1039 71.51      
6 A1 866 821 26.35      
7 A1 740 702 3.18      
8 A2 925 876 0.00      
9 A2 577 547 0.00      
10 B1 798 756 29.51      
11 B1 743 704 91.80      
12 B1 242 229 3.05      
13 B2 3366 3190 11.48      
14 B2 1366 1295 3.59      
15 B2 1058 1003 84.52      
16 B2 971 920 49.38      
17 B2 886 839 0.86      
18 B2 517 490 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11193.0 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10608.7 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/3-21G*
ABC
0.30600 0.13424 0.09331

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

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 2.008
O3 0.000 1.126 -0.024
O4 0.000 -1.126 -0.024
C5 0.000 0.664 -1.357
C6 0.000 -0.664 -1.357
H7 0.000 1.400 -2.135
H8 0.000 -1.400 -2.135

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19711.40181.40182.26732.26733.26223.2622
O21.19712.32322.32323.42983.42984.37374.3737
O31.40182.32322.25191.41062.23172.12923.2923
O41.40182.32322.25192.23171.41063.29232.1292
C52.26733.42981.41062.23171.32821.07142.2062
C62.26733.42982.23171.41061.32822.20621.0714
H73.26224.37372.12923.29231.07142.20622.8002
H83.26224.37373.29232.12922.20621.07142.8002

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 107.449 C1 O4 C6 107.449
O2 C1 O3 126.561 O2 C1 O4 126.561
O3 C1 O4 106.877 O3 C5 C6 109.112
O3 C5 H7 117.499 O4 C6 C5 109.112
O4 C6 H8 117.499 C5 C6 H8 133.389
C6 C5 H7 133.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.917      
2 O -0.476      
3 O -0.516      
4 O -0.516      
5 C 0.010      
6 C 0.010      
7 H 0.286      
8 H 0.286      


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 -4.734 4.734
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.939 0.000 0.000
y 0.000 -33.439 0.000
z 0.000 0.000 -32.096
Traceless
 xyz
x -0.172 0.000 0.000
y 0.000 -0.922 0.000
z 0.000 0.000 1.094
Polar
3z2-r22.187
x2-y20.500
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.777 0.000 0.000
y 0.000 4.842 0.000
z 0.000 0.000 6.569


<r2> (average value of r2) Å2
<r2> 117.425
(<r2>)1/2 10.836