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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-341.060142
Energy at 298.15K 
HF Energy-341.060142
Nuclear repulsion energy227.874180
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 B97D3/6-311G**
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 3264 3218 0.32      
2 A1 1893 1866 581.99      
3 A1 1621 1598 2.37      
4 A1 1150 1133 107.03      
5 A1 1083 1068 37.79      
6 A1 855 842 32.93      
7 A1 728 718 3.30      
8 A2 775 764 0.00      
9 A2 562 554 0.00      
10 B1 745 735 0.05      
11 B1 680 670 83.35      
12 B1 239 235 0.93      
13 B2 3240 3193 4.35      
14 B2 1321 1302 24.37      
15 B2 1064 1049 93.94      
16 B2 955 941 37.77      
17 B2 852 840 5.30      
18 B2 508 501 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 10767.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10613.7 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 B97D3/6-311G**
ABC
0.30810 0.13779 0.09521

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.795
O2 0.000 0.000 1.986
O3 0.000 1.118 -0.024
O4 0.000 -1.118 -0.024
C5 0.000 0.668 -1.336
C6 0.000 -0.668 -1.336
H7 0.000 1.414 -2.115
H8 0.000 -1.414 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19121.38541.38542.23332.23333.23533.2353
O21.19122.29972.29973.38873.38874.33794.3379
O31.38542.29972.23551.38732.21632.11213.2840
O41.38542.29972.23552.21631.38733.28402.1121
C52.23333.38871.38732.21631.33641.07852.2235
C62.23333.38872.21631.38731.33642.22351.0785
H73.23534.33792.11213.28401.07852.22352.8289
H83.23534.33793.28402.11212.22351.07852.8289

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 107.310 C1 O4 C6 107.310
O2 C1 O3 126.217 O2 C1 O4 126.217
O3 C1 O4 107.565 O3 C5 C6 108.907
O3 C5 H7 117.311 O4 C6 C5 108.907
O4 C6 H8 117.311 C5 C6 H8 133.782
C6 C5 H7 133.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.465      
2 O -0.297      
3 O -0.245      
4 O -0.245      
5 C 0.027      
6 C 0.027      
7 H 0.135      
8 H 0.135      


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 -4.380 4.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.785 0.000 0.000
y 0.000 -32.441 0.000
z 0.000 0.000 -32.826
Traceless
 xyz
x -0.151 0.000 0.000
y 0.000 0.364 0.000
z 0.000 0.000 -0.213
Polar
3z2-r2-0.426
x2-y2-0.344
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.023 0.000 0.000
y 0.000 5.729 0.000
z 0.000 0.000 7.524


<r2> (average value of r2) Å2
<r2> 115.487
(<r2>)1/2 10.746