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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-341.122926
Energy at 298.15K 
HF Energy-341.122926
Nuclear repulsion energy230.010682
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 3327 3203 0.17      
2 A1 1953 1880 653.19      
3 A1 1685 1622 2.39      
4 A1 1199 1154 155.57      
5 A1 1132 1089 11.70      
6 A1 911 877 28.14      
7 A1 747 719 3.37      
8 A2 814 783 0.00      
9 A2 581 560 0.00      
10 B1 785 756 2.26      
11 B1 713 686 92.17      
12 B1 244 235 0.93      
13 B2 3301 3178 6.04      
14 B2 1374 1322 37.88      
15 B2 1110 1069 104.98      
16 B2 1033 995 34.79      
17 B2 906 872 0.00      
18 B2 531 512 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11172.7 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10755.9 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
0.31451 0.14031 0.09703

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 1.411 -2.100
H8 0.000 -1.411 -2.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18401.36721.36722.21072.21073.21023.2102
O21.18402.27592.27593.35903.35904.30544.3054
O31.36722.27592.20881.37532.19622.10023.2623
O41.36722.27592.20882.19621.37533.26232.1002
C52.21073.35901.37532.19621.32731.07642.2144
C62.21073.35902.19621.37531.32732.21441.0764
H73.21024.30542.10023.26231.07642.21442.8213
H83.21024.30543.26232.10022.21441.07642.8213

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 107.428 C1 O4 C6 107.428
O2 C1 O3 126.119 O2 C1 O4 126.119
O3 C1 O4 107.762 O3 C5 C6 108.691
O3 C5 H7 117.361 O4 C6 C5 108.691
O4 C6 H8 117.361 C5 C6 H8 133.948
C6 C5 H7 133.948
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 0.507      
2 O -0.322      
3 O -0.257      
4 O -0.257      
5 C -0.087      
6 C -0.087      
7 H 0.251      
8 H 0.251      


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 -4.602 4.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.853 0.000 0.000
y 0.000 -32.344 0.000
z 0.000 0.000 -32.939
Traceless
 xyz
x -0.212 0.000 0.000
y 0.000 0.553 0.000
z 0.000 0.000 -0.341
Polar
3z2-r2-0.682
x2-y2-0.509
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.939 0.000 0.000
y 0.000 5.525 0.000
z 0.000 0.000 7.097


<r2> (average value of r2) Å2
<r2> 113.769
(<r2>)1/2 10.666