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

using model chemistry: M06-2X/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G*
 hartrees
Energy at 0K-341.039823
Energy at 298.15K 
HF Energy-341.039823
Nuclear repulsion energy230.020777
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 M06-2X/6-31G*
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 3344 3167 0.84      
2 A1 2008 1902 668.30      
3 A1 1720 1629 1.81      
4 A1 1232 1167 171.56      
5 A1 1148 1088 3.50      
6 A1 942 892 24.08      
7 A1 754 714 3.39      
8 A2 823 779 0.00      
9 A2 576 546 0.00      
10 B1 792 750 5.74      
11 B1 714 676 83.32      
12 B1 247 234 1.51      
13 B2 3319 3143 13.28      
14 B2 1402 1328 46.56      
15 B2 1131 1071 108.25      
16 B2 1109 1050 19.39      
17 B2 919 870 2.85      
18 B2 538 510 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11359.6 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 10757.6 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 M06-2X/6-31G*
ABC
0.31569 0.14003 0.09700

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.970
O3 0.000 1.101 -0.021
O4 0.000 -1.101 -0.021
C5 0.000 0.664 -1.327
C6 0.000 -0.664 -1.327
H7 0.000 1.411 -2.102
H8 0.000 -1.411 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18761.36331.36332.21112.21113.21113.2111
O21.18762.27542.27543.36293.36294.30964.3096
O31.36332.27542.20281.37702.19572.10393.2625
O41.36332.27542.20282.19571.37703.26252.1039
C52.21113.36291.37702.19571.32781.07682.2153
C62.21113.36292.19571.37701.32782.21531.0768
H73.21114.30962.10393.26251.07682.21532.8225
H83.21114.30963.26252.10392.21531.07682.8225

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 107.587 C1 O4 C6 107.587
O2 C1 O3 126.111 O2 C1 O4 126.111
O3 C1 O4 107.778 O3 C5 C6 108.524
O3 C5 H7 117.527 O4 C6 C5 108.524
O4 C6 H8 117.527 C5 C6 H8 133.949
C6 C5 H7 133.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.840      
2 O -0.464      
3 O -0.464      
4 O -0.464      
5 C 0.051      
6 C 0.051      
7 H 0.225      
8 H 0.225      


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 -4.739 4.739
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.640 0.000 0.000
y 0.000 -32.283 0.000
z 0.000 0.000 -32.644
Traceless
 xyz
x -0.177 0.000 0.000
y 0.000 0.359 0.000
z 0.000 0.000 -0.183
Polar
3z2-r2-0.365
x2-y2-0.357
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.553 0.000 0.000
y 0.000 5.396 0.000
z 0.000 0.000 6.859


<r2> (average value of r2) Å2
<r2> 113.681
(<r2>)1/2 10.662