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

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-341.066673
Energy at 298.15K 
HF Energy-341.066673
Nuclear repulsion energy230.039140
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 B3PW91/6-31G(2df,p)
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 3333 3204 0.06      
2 A1 1960 1885 591.60      
3 A1 1688 1623 2.17      
4 A1 1205 1158 136.56      
5 A1 1133 1089 11.29      
6 A1 916 881 25.83      
7 A1 747 718 3.08      
8 A2 817 786 0.00      
9 A2 585 562 0.00      
10 B1 794 763 1.83      
11 B1 729 701 76.60      
12 B1 248 238 0.64      
13 B2 3306 3179 7.78      
14 B2 1374 1321 28.69      
15 B2 1111 1068 87.08      
16 B2 1048 1007 29.32      
17 B2 908 873 0.93      
18 B2 527 507 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11213.3 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10780.4 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 B3PW91/6-31G(2df,p)
ABC
0.31435 0.14043 0.09707

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.968
O3 0.000 1.105 -0.022
O4 0.000 -1.105 -0.022
C5 0.000 0.664 -1.324
C6 0.000 -0.664 -1.324
H7 0.000 1.408 -2.101
H8 0.000 -1.408 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18591.36631.36632.20792.20793.20873.2087
O21.18592.27602.27603.35793.35794.30594.3059
O31.36632.27602.20971.37442.19632.10153.2615
O41.36632.27602.20972.19631.37443.26152.1015
C52.20793.35791.37442.19631.32811.07612.2130
C62.20793.35792.19631.37441.32812.21301.0761
H73.20874.30592.10153.26151.07612.21302.8155
H83.20874.30593.26152.10152.21301.07612.8155

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 107.333 C1 O4 C6 107.333
O2 C1 O3 126.039 O2 C1 O4 126.039
O3 C1 O4 107.922 O3 C5 C6 108.706
O3 C5 H7 117.575 O4 C6 C5 108.706
O4 C6 H8 117.575 C5 C6 H8 133.719
C6 C5 H7 133.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.566      
2 O -0.383      
3 O -0.234      
4 O -0.234      
5 C -0.052      
6 C -0.052      
7 H 0.194      
8 H 0.194      


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 -4.421 4.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.225 0.000 0.000
y 0.000 -31.547 0.000
z 0.000 0.000 -32.585
Traceless
 xyz
x -0.159 0.000 0.000
y 0.000 0.858 0.000
z 0.000 0.000 -0.699
Polar
3z2-r2-1.397
x2-y2-0.678
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.095 0.000 0.000
y 0.000 5.690 0.000
z 0.000 0.000 7.243


<r2> (average value of r2) Å2
<r2> 113.361
(<r2>)1/2 10.647