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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-340.827919
Energy at 298.15K 
HF Energy-340.827919
Nuclear repulsion energy227.033206
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/6-31+G**
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 3264 3226 0.35      
2 A1 1865 1844 623.07      
3 A1 1619 1601 4.00      
4 A1 1153 1140 127.36      
5 A1 1087 1074 16.91      
6 A1 860 850 34.44      
7 A1 712 704 2.68      
8 A2 764 756 0.00      
9 A2 553 547 0.00      
10 B1 728 720 1.52      
11 B1 673 665 90.46      
12 B1 237 234 0.68      
13 B2 3240 3203 9.09      
14 B2 1315 1300 23.71      
15 B2 1067 1054 76.34      
16 B2 979 968 51.08      
17 B2 864 855 0.47      
18 B2 497 491 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 10738.4 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10616.0 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 PBEPBE/6-31+G**
ABC
0.30597 0.13673 0.09450

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.793
O2 0.000 0.000 1.997
O3 0.000 1.121 -0.026
O4 0.000 -1.121 -0.026
C5 0.000 0.672 -1.340
C6 0.000 -0.672 -1.340
H7 0.000 1.423 -2.123
H8 0.000 -1.423 -2.123

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20441.38751.38752.23562.23563.24403.2440
O21.20442.31222.31223.40363.40364.35854.3585
O31.38752.31222.24121.38862.22272.11873.2969
O41.38752.31222.24122.22271.38863.29692.1187
C52.23563.40361.38862.22271.34401.08512.2369
C62.23563.40362.22271.38861.34402.23691.0851
H73.24404.35852.11873.29691.08512.23692.8469
H83.24404.35853.29692.11872.23691.08512.8469

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 107.281 C1 O4 C6 107.281
O2 C1 O3 126.131 O2 C1 O4 126.131
O3 C1 O4 107.739 O3 C5 C6 108.849
O3 C5 H7 117.323 O4 C6 C5 108.849
O4 C6 H8 117.323 C5 C6 H8 133.828
C6 C5 H7 133.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.644      
2 O -0.461      
3 O -0.286      
4 O -0.286      
5 C 0.011      
6 C 0.011      
7 H 0.184      
8 H 0.184      


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 -4.645 4.645
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.677 0.000 0.000
y 0.000 -33.059 0.000
z 0.000 0.000 -33.869
Traceless
 xyz
x -0.213 0.000 0.000
y 0.000 0.714 0.000
z 0.000 0.000 -0.502
Polar
3z2-r2-1.003
x2-y2-0.618
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.062 0.000 0.000
y 0.000 6.590 0.000
z 0.000 0.000 8.548


<r2> (average value of r2) Å2
<r2> 116.738
(<r2>)1/2 10.805