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

using model chemistry: B1B95/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/TZVP
 hartrees
Energy at 0K-341.178899
Energy at 298.15K 
HF Energy-341.178899
Nuclear repulsion energy230.870002
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 B1B95/TZVP
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 3351 3206 0.49      
2 A1 1959 1875 712.60      
3 A1 1706 1633 3.80      
4 A1 1212 1160 168.10      
5 A1 1141 1092 15.27      
6 A1 923 883 31.07      
7 A1 750 718 3.97      
8 A2 833 797 0.00      
9 A2 574 550 0.00      
10 B1 784 750 0.18      
11 B1 729 698 91.54      
12 B1 241 230 0.67      
13 B2 3326 3182 12.06      
14 B2 1388 1328 38.15      
15 B2 1123 1075 108.09      
16 B2 1055 1010 30.22      
17 B2 908 869 0.29      
18 B2 538 514 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11270.1 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10784.3 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 B1B95/TZVP
ABC
0.31763 0.14117 0.09773

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.962
O3 0.000 1.099 -0.021
O4 0.000 -1.099 -0.021
C5 0.000 0.661 -1.321
C6 0.000 -0.661 -1.321
H7 0.000 1.401 -2.096
H8 0.000 -1.401 -2.096

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18111.36061.36062.20292.20293.19993.1999
O21.18112.26732.26733.34853.34854.29314.2931
O31.36062.26732.19811.37152.18752.09683.2489
O41.36062.26732.19812.18751.37153.24892.0968
C52.20293.34851.37152.18751.32131.07202.2026
C62.20293.34852.18751.37151.32132.20261.0720
H73.19994.29312.09683.24891.07202.20262.8018
H83.19994.29313.24892.09682.20261.07202.8018

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 107.477 C1 O4 C6 107.477
O2 C1 O3 126.120 O2 C1 O4 126.120
O3 C1 O4 107.760 O3 C5 C6 108.643
O3 C5 H7 117.686 O4 C6 C5 108.643
O4 C6 H8 117.686 C5 C6 H8 133.671
C6 C5 H7 133.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.290      
2 O -0.296      
3 O -0.128      
4 O -0.128      
5 C -0.026      
6 C -0.026      
7 H 0.157      
8 H 0.157      


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 -4.775 4.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.948 0.000 0.000
y 0.000 -32.718 0.000
z 0.000 0.000 -33.542
Traceless
 xyz
x 0.182 0.000 0.000
y 0.000 0.527 0.000
z 0.000 0.000 -0.710
Polar
3z2-r2-1.419
x2-y2-0.230
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.546 0.000 0.000
y 0.000 5.925 0.000
z 0.000 0.000 7.493


<r2> (average value of r2) Å2
<r2> 113.322
(<r2>)1/2 10.645