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

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-341.102509
Energy at 298.15K 
HF Energy-341.102509
Nuclear repulsion energy223.597289
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 B3LYP/LANL2DZ
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 3374 3244 0.32      
2 A1 1824 1753 594.57      
3 A1 1633 1570 0.17      
4 A1 1165 1120 91.90      
5 A1 1056 1015 64.85      
6 A1 824 792 31.12      
7 A1 706 679 2.19      
8 A2 856 823 0.00      
9 A2 558 537 0.00      
10 B1 760 730 55.61      
11 B1 698 671 75.25      
12 B1 239 229 2.99      
13 B2 3340 3210 14.50      
14 B2 1312 1261 4.63      
15 B2 1028 988 65.48      
16 B2 942 906 71.04      
17 B2 854 821 13.42      
18 B2 484 466 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10826.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10406.4 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 B3LYP/LANL2DZ
ABC
0.30040 0.13138 0.09140

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.819
O2 0.000 0.000 2.033
O3 0.000 1.134 -0.028
O4 0.000 -1.134 -0.028
C5 0.000 0.674 -1.371
C6 0.000 -0.674 -1.371
H7 0.000 1.421 -2.144
H8 0.000 -1.421 -2.144

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21441.41501.41502.29042.29043.28613.2861
O21.21442.35212.35213.46963.46964.41254.4125
O31.41502.35212.26831.41962.25222.13613.3183
O41.41502.35212.26832.25221.41963.31832.1361
C52.29043.46961.41962.25221.34771.07582.2335
C62.29043.46962.25221.41961.34772.23351.0758
H73.28614.41252.13613.31831.07582.23352.8426
H83.28614.41253.31832.13612.23351.07582.8426

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 107.805 C1 O4 C6 107.805
O2 C1 O3 126.725 O2 C1 O4 126.725
O3 C1 O4 106.551 O3 C5 C6 108.919
O3 C5 H7 117.071 O4 C6 C5 108.919
O4 C6 H8 117.071 C5 C6 H8 134.010
C6 C5 H7 134.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.315      
2 O -0.187      
3 O -0.259      
4 O -0.259      
5 C -0.084      
6 C -0.084      
7 H 0.279      
8 H 0.279      


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 -5.251 5.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.588 0.000 0.000
y 0.000 -34.625 0.000
z 0.000 0.000 -33.311
Traceless
 xyz
x 0.380 0.000 0.000
y 0.000 -1.175 0.000
z 0.000 0.000 0.795
Polar
3z2-r21.590
x2-y21.037
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.495 0.000 0.000
y 0.000 5.550 0.000
z 0.000 0.000 7.494


<r2> (average value of r2) Å2
<r2> 120.039
(<r2>)1/2 10.956