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

using model chemistry: B3LYP/6-31G*

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/6-31G*
 hartrees
Energy at 0K-341.167366
Energy at 298.15K 
HF Energy-341.167366
Nuclear repulsion energy228.745987
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/6-31G*
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 3342 3209 0.00      
2 A1 1947 1869 586.74      
3 A1 1687 1620 1.40      
4 A1 1196 1149 124.40      
5 A1 1131 1086 27.56      
6 A1 902 866 27.37      
7 A1 740 711 3.18      
8 A2 803 771 0.00      
9 A2 570 547 0.00      
10 B1 772 741 0.27      
11 B1 711 683 79.97      
12 B1 245 235 0.91      
13 B2 3318 3186 5.94      
14 B2 1375 1321 29.37      
15 B2 1103 1059 101.29      
16 B2 1033 992 32.12      
17 B2 900 865 0.33      
18 B2 521 500 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11147.2 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10704.7 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/6-31G*
ABC
0.31164 0.13858 0.09592

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

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 1.981
O3 0.000 1.110 -0.023
O4 0.000 -1.110 -0.023
C5 0.000 0.666 -1.333
C6 0.000 -0.666 -1.333
H7 0.000 1.413 -2.109
H8 0.000 -1.413 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19321.37451.37452.22292.22293.22323.2232
O21.19322.29062.29063.38033.38034.32734.3273
O31.37452.29062.22031.38372.20712.10823.2743
O41.37452.29062.22032.20711.38373.27432.1082
C52.22293.38031.38372.20711.33161.07742.2193
C62.22293.38032.20711.38371.33162.21931.0774
H73.22324.32732.10823.27431.07742.21932.8270
H83.22324.32733.27432.10822.21931.07742.8270

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 107.400 C1 O4 C6 107.400
O2 C1 O3 126.130 O2 C1 O4 126.130
O3 C1 O4 107.740 O3 C5 C6 108.731
O3 C5 H7 117.328 O4 C6 C5 108.731
O4 C6 H8 117.328 C5 C6 H8 133.942
C6 C5 H7 133.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.792      
2 O -0.450      
3 O -0.431      
4 O -0.431      
5 C 0.069      
6 C 0.069      
7 H 0.191      
8 H 0.191      


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 -4.607 4.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.446 0.000 0.000
y 0.000 -32.201 0.000
z 0.000 0.000 -32.677
Traceless
 xyz
x -0.007 0.000 0.000
y 0.000 0.360 0.000
z 0.000 0.000 -0.354
Polar
3z2-r2-0.707
x2-y2-0.245
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.558 0.000 0.000
y 0.000 5.409 0.000
z 0.000 0.000 7.038


<r2> (average value of r2) Å2
<r2> 114.644
(<r2>)1/2 10.707