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

using model chemistry: B3PW91/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-341.180239
Energy at 298.15K 
HF Energy-341.180239
Nuclear repulsion energy230.247468
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/Def2TZVPP
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 3324 3324 0.31      
2 A1 1931 1931 681.81      
3 A1 1681 1681 4.10      
4 A1 1197 1197 152.38      
5 A1 1129 1129 17.53      
6 A1 911 911 32.19      
7 A1 746 746 3.58      
8 A2 843 843 0.00      
9 A2 587 587 0.00      
10 B1 788 788 0.86      
11 B1 724 724 86.72      
12 B1 246 246 0.47      
13 B2 3299 3299 9.41      
14 B2 1372 1372 30.30      
15 B2 1109 1109 99.51      
16 B2 1041 1041 29.44      
17 B2 903 903 0.29      
18 B2 529 529 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11179.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11179.9 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/Def2TZVPP
ABC
0.31579 0.14044 0.09721

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

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 1.967
O3 0.000 1.103 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.662 -1.324
C6 0.000 -0.662 -1.324
H7 0.000 1.402 -2.103
H8 0.000 -1.402 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18421.36481.36482.20852.20853.20853.2085
O21.18422.27392.27393.35703.35704.30484.3048
O31.36482.27392.20511.37462.19342.10273.2567
O41.36482.27392.20512.19341.37463.25672.1027
C52.20853.35701.37462.19341.32491.07442.2069
C62.20853.35702.19341.37461.32492.20691.0744
H73.20854.30482.10273.25671.07442.20692.8049
H83.20854.30483.25672.10272.20691.07442.8049

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 107.447 C1 O4 C6 107.447
O2 C1 O3 126.118 O2 C1 O4 126.118
O3 C1 O4 107.764 O3 C5 C6 108.672
O3 C5 H7 117.797 O4 C6 C5 108.672
O4 C6 H8 117.797 C5 C6 H8 133.531
C6 C5 H7 133.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.354      
2 O -0.262      
3 O -0.190      
4 O -0.190      
5 C -0.012      
6 C -0.012      
7 H 0.156      
8 H 0.156      


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 -4.578 4.578
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.905 0.000 0.000
y 0.000 -32.258 0.000
z 0.000 0.000 -33.512
Traceless
 xyz
x -0.020 0.000 0.000
y 0.000 0.950 0.000
z 0.000 0.000 -0.931
Polar
3z2-r2-1.861
x2-y2-0.647
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.833 0.000 0.000
y 0.000 6.189 0.000
z 0.000 0.000 7.796


<r2> (average value of r2) Å2
<r2> 113.709
(<r2>)1/2 10.663