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

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-341.127157
Energy at 298.15K 
HF Energy-341.127157
Nuclear repulsion energy230.013589
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 B3PW91/6-311G**
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 3324 3202 0.08      
2 A1 1953 1881 653.47      
3 A1 1681 1619 2.70      
4 A1 1198 1154 155.97      
5 A1 1126 1085 10.23      
6 A1 911 877 28.37      
7 A1 746 719 3.44      
8 A2 832 801 0.00      
9 A2 581 560 0.00      
10 B1 786 757 1.28      
11 B1 722 695 91.04      
12 B1 244 235 0.91      
13 B2 3299 3177 9.50      
14 B2 1367 1317 38.03      
15 B2 1109 1068 105.05      
16 B2 1033 995 33.58      
17 B2 905 871 0.00      
18 B2 531 512 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11174.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10761.7 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 B3PW91/6-311G**
ABC
0.31468 0.14027 0.09702

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.968
O3 0.000 1.104 -0.022
O4 0.000 -1.104 -0.022
C5 0.000 0.664 -1.325
C6 0.000 -0.664 -1.325
H7 0.000 1.407 -2.103
H8 0.000 -1.407 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18401.36701.36702.21082.21083.21113.2111
O21.18402.27562.27563.35913.35914.30684.3068
O31.36702.27562.20851.37562.19632.10273.2612
O41.36702.27562.20852.19631.37563.26122.1027
C52.21083.35911.37562.19631.32751.07562.2118
C62.21083.35912.19631.37561.32752.21181.0756
H73.21114.30682.10273.26121.07562.21182.8136
H83.21114.30683.26122.10272.21181.07562.8136

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 107.437 C1 O4 C6 107.437
O2 C1 O3 126.116 O2 C1 O4 126.116
O3 C1 O4 107.769 O3 C5 C6 108.678
O3 C5 H7 117.627 O4 C6 C5 108.678
O4 C6 H8 117.627 C5 C6 H8 133.695
C6 C5 H7 133.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.504      
2 O -0.322      
3 O -0.258      
4 O -0.258      
5 C 0.017      
6 C 0.017      
7 H 0.150      
8 H 0.150      


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 -4.588 4.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.772 0.000 0.000
y 0.000 -32.409 0.000
z 0.000 0.000 -32.967
Traceless
 xyz
x -0.084 0.000 0.000
y 0.000 0.460 0.000
z 0.000 0.000 -0.376
Polar
3z2-r2-0.753
x2-y2-0.363
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.973 0.000 0.000
y 0.000 5.560 0.000
z 0.000 0.000 7.123


<r2> (average value of r2) Å2
<r2> 113.774
(<r2>)1/2 10.666