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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-341.059870
Energy at 298.15K 
HF Energy-341.059870
Nuclear repulsion energy230.323395
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 B1B95/6-31G*
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 3373 3202 0.04      
2 A1 1986 1885 621.07      
3 A1 1723 1636 2.40      
4 A1 1227 1165 154.94      
5 A1 1149 1091 5.67      
6 A1 931 884 23.88      
7 A1 744 706 2.95      
8 A2 823 781 0.00      
9 A2 576 546 0.00      
10 B1 786 746 0.57      
11 B1 726 689 84.28      
12 B1 247 234 0.92      
13 B2 3347 3177 7.17      
14 B2 1399 1328 40.12      
15 B2 1130 1072 92.98      
16 B2 1084 1029 33.24      
17 B2 912 866 1.97      
18 B2 533 506 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 11346.6 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 10771.3 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 B1B95/6-31G*
ABC
0.31614 0.14047 0.09726

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.969
O3 0.000 1.101 -0.022
O4 0.000 -1.101 -0.022
C5 0.000 0.663 -1.323
C6 0.000 -0.663 -1.323
H7 0.000 1.410 -2.097
H8 0.000 -1.410 -2.097

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18851.36231.36232.20562.20563.20443.2044
O21.18852.27522.27523.35813.35814.30364.3036
O31.36232.27522.20151.37232.19172.09783.2568
O41.36232.27522.20152.19171.37233.25682.0978
C52.20563.35811.37232.19171.32661.07532.2127
C62.20563.35812.19171.37231.32662.21271.0753
H73.20444.30362.09783.25681.07532.21272.8190
H83.20444.30363.25682.09782.21271.07532.8190

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 107.515 C1 O4 C6 107.515
O2 C1 O3 126.102 O2 C1 O4 126.102
O3 C1 O4 107.796 O3 C5 C6 108.588
O3 C5 H7 117.470 O4 C6 C5 108.588
O4 C6 H8 117.470 C5 C6 H8 133.942
C6 C5 H7 133.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.819      
2 O -0.458      
3 O -0.445      
4 O -0.445      
5 C 0.051      
6 C 0.051      
7 H 0.214      
8 H 0.214      


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 -4.655 4.655
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.374 0.000 0.000
y 0.000 -31.962 0.000
z 0.000 0.000 -32.528
Traceless
 xyz
x -0.129 0.000 0.000
y 0.000 0.488 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.719
x2-y2-0.412
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.563 0.000 0.000
y 0.000 5.348 0.000
z 0.000 0.000 6.908


<r2> (average value of r2) Å2
<r2> 113.284
(<r2>)1/2 10.643