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

using model chemistry: TPSSh/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 TPSSh/6-311G**
 hartrees
Energy at 0K-341.270311
Energy at 298.15K 
HF Energy-341.270311
Nuclear repulsion energy228.971206
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 TPSSh/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 3317 3317 0.00      
2 A1 1919 1919 624.11      
3 A1 1665 1665 2.53      
4 A1 1184 1184 124.16      
5 A1 1115 1115 32.76      
6 A1 888 888 29.76      
7 A1 732 732 3.30      
8 A2 817 817 0.00      
9 A2 571 571 0.00      
10 B1 770 770 0.52      
11 B1 716 716 87.54      
12 B1 242 242 0.99      
13 B2 3292 3292 7.05      
14 B2 1361 1361 30.97      
15 B2 1094 1094 105.74      
16 B2 1001 1001 35.72      
17 B2 887 887 0.29      
18 B2 521 521 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11044.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11044.8 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 TPSSh/6-311G**
ABC
0.31156 0.13905 0.09614

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.977
O3 0.000 1.111 -0.022
O4 0.000 -1.111 -0.022
C5 0.000 0.665 -1.331
C6 0.000 -0.665 -1.331
H7 0.000 1.412 -2.105
H8 0.000 -1.412 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18871.37481.37482.22132.22133.21903.2190
O21.18872.28672.28673.37433.37434.31894.3189
O31.37482.28672.22161.38312.20642.10453.2713
O41.37482.28672.22162.20641.38313.27132.1045
C52.22133.37431.38312.20641.33021.07512.2162
C62.22133.37432.20641.38311.33022.21621.0751
H73.21904.31892.10453.27131.07512.21622.8235
H83.21904.31893.27132.10452.21621.07512.8235

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 107.304 C1 O4 C6 107.304
O2 C1 O3 126.102 O2 C1 O4 126.102
O3 C1 O4 107.796 O3 C5 C6 108.798
O3 C5 H7 117.215 O4 C6 C5 108.798
O4 C6 H8 117.215 C5 C6 H8 133.987
C6 C5 H7 133.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.521      
2 O -0.329      
3 O -0.269      
4 O -0.269      
5 C 0.032      
6 C 0.032      
7 H 0.140      
8 H 0.140      


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 -4.541 4.541
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.990 0.000 0.000
y 0.000 5.633 0.000
z 0.000 0.000 7.298


<r2> (average value of r2) Å2
<r2> 114.594
(<r2>)1/2 10.705