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

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-340.837473
Energy at 298.15K 
HF Energy-340.837473
Nuclear repulsion energy227.793826
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 PBEPBE/6-31G(2df,p)
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 3253 3220 0.01      
2 A1 1895 1876 510.41      
3 A1 1624 1607 2.13      
4 A1 1157 1145 107.90      
5 A1 1091 1080 12.50      
6 A1 866 857 28.17      
7 A1 719 711 2.29      
8 A2 752 744 0.00      
9 A2 565 559 0.00      
10 B1 747 739 0.09      
11 B1 684 677 69.53      
12 B1 242 239 0.57      
13 B2 3228 3195 5.74      
14 B2 1319 1306 19.35      
15 B2 1069 1058 64.62      
16 B2 976 966 43.79      
17 B2 869 860 0.05      
18 B2 503 497 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10779.2 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 10668.2 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 PBEPBE/6-31G(2df,p)
ABC
0.30709 0.13793 0.09518

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.790
O2 0.000 0.000 1.987
O3 0.000 1.119 -0.025
O4 0.000 -1.119 -0.025
C5 0.000 0.670 -1.334
C6 0.000 -0.670 -1.334
H7 0.000 1.419 -2.116
H8 0.000 -1.419 -2.116

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19691.38491.38492.22742.22743.23493.2349
O21.19692.30292.30293.38813.38814.34234.3423
O31.38492.30292.23831.38362.21642.11263.2890
O41.38492.30292.23832.21641.38363.28902.1126
C52.22743.38811.38362.21641.33961.08372.2310
C62.22743.38812.21641.38361.33962.23101.0837
H73.23494.34232.11263.28901.08372.23102.8389
H83.23494.34233.28902.11262.23101.08372.8389

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 107.136 C1 O4 C6 107.136
O2 C1 O3 126.088 O2 C1 O4 126.088
O3 C1 O4 107.824 O3 C5 C6 108.952
O3 C5 H7 117.278 O4 C6 C5 108.952
O4 C6 H8 117.278 C5 C6 H8 133.770
C6 C5 H7 133.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.481      
2 O -0.341      
3 O -0.184      
4 O -0.184      
5 C -0.056      
6 C -0.056      
7 H 0.170      
8 H 0.170      


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 -4.156 4.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.393 0.000 0.000
y 0.000 -31.606 0.000
z 0.000 0.000 -32.598
Traceless
 xyz
x -0.291 0.000 0.000
y 0.000 0.890 0.000
z 0.000 0.000 -0.599
Polar
3z2-r2-1.198
x2-y2-0.787
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.142 0.000 0.000
y 0.000 5.838 0.000
z 0.000 0.000 7.668


<r2> (average value of r2) Å2
<r2> 115.228
(<r2>)1/2 10.734