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

using model chemistry: TPSSh/STO-3G

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/STO-3G
 hartrees
Energy at 0K-336.727680
Energy at 298.15K 
HF Energy-336.727680
Nuclear repulsion energy219.673790
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/STO-3G
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 3523 3523 18.98      
2 A1 1935 1935 169.30      
3 A1 1734 1734 0.36      
4 A1 1202 1202 45.33      
5 A1 1153 1153 7.55      
6 A1 841 841 20.24      
7 A1 686 686 0.77      
8 A2 847 847 0.00      
9 A2 535 535 0.00      
10 B1 740 740 25.26      
11 B1 606 606 13.57      
12 B1 233 233 0.17      
13 B2 3487 3487 40.43      
14 B2 1432 1432 2.63      
15 B2 1103 1103 10.57      
16 B2 1015 1015 42.56      
17 B2 888 888 0.01      
18 B2 459 459 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 11209.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11209.0 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/STO-3G
ABC
0.27902 0.12995 0.08866

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.813
O2 0.000 0.000 2.056
O3 0.000 1.192 -0.035
O4 0.000 -1.192 -0.035
C5 0.000 0.676 -1.366
C6 0.000 -0.676 -1.366
H7 0.000 1.407 -2.183
H8 0.000 -1.407 -2.183

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.24301.46311.46312.28102.28103.31003.3100
O21.24302.40702.40703.48773.48774.46654.4665
O31.46312.40702.38451.42732.29342.15883.3719
O41.46312.40702.38452.29341.42733.37192.1588
C52.28103.48771.42732.29341.35131.09682.2372
C62.28103.48772.29341.42731.35132.23721.0968
H73.31004.46652.15883.37191.09682.23722.8136
H83.31004.46653.37192.15882.23721.09682.8136

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 104.206 C1 O4 C6 104.206
O2 C1 O3 125.424 O2 C1 O4 125.424
O3 C1 O4 109.151 O3 C5 C6 111.219
O3 C5 H7 116.975 O4 C6 C5 111.219
O4 C6 H8 116.975 C5 C6 H8 131.806
C6 C5 H7 131.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.183      
3 O -0.127      
4 O -0.127      
5 C -0.020      
6 C -0.020      
7 H 0.107      
8 H 0.107      


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 -2.801 2.801
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 0.815 0.000 0.000
y 0.000 3.527 0.000
z 0.000 0.000 5.582


<r2> (average value of r2) Å2
<r2> 120.689
(<r2>)1/2 10.986