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

using model chemistry: wB97X-D/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 wB97X-D/6-311G*
 hartrees
Energy at 0K-341.143820
Energy at 298.15K 
HF Energy-341.143820
Nuclear repulsion energy230.559306
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 wB97X-D/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 3347 3347 0.13      
2 A1 1974 1974 686.87      
3 A1 1711 1711 2.48      
4 A1 1219 1219 168.07      
5 A1 1153 1153 15.05      
6 A1 930 930 27.16      
7 A1 756 756 3.60      
8 A2 843 843 0.00      
9 A2 587 587 0.00      
10 B1 802 802 3.29      
11 B1 732 732 94.61      
12 B1 244 244 0.91      
13 B2 3321 3321 6.27      
14 B2 1399 1399 39.71      
15 B2 1129 1129 122.88      
16 B2 1064 1064 20.45      
17 B2 920 920 0.44      
18 B2 538 538 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11334.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11334.7 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 wB97X-D/6-311G*
ABC
0.31630 0.14095 0.09750

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

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 1.963
O3 0.000 1.101 -0.021
O4 0.000 -1.101 -0.021
C5 0.000 0.662 -1.322
C6 0.000 -0.662 -1.322
H7 0.000 1.408 -2.097
H8 0.000 -1.408 -2.097

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18181.36191.36192.20542.20543.20413.2041
O21.18182.26862.26863.35153.35154.29714.2971
O31.36192.26862.20181.37382.19172.09893.2569
O41.36192.26862.20182.19171.37383.25692.0989
C52.20543.35151.37382.19171.32451.07542.2107
C62.20543.35152.19171.37381.32452.21071.0754
H73.20414.29712.09893.25691.07542.21072.8168
H83.20414.29713.25692.09892.21071.07542.8168

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 107.442 C1 O4 C6 107.442
O2 C1 O3 126.063 O2 C1 O4 126.063
O3 C1 O4 107.874 O3 C5 C6 108.621
O3 C5 H7 117.444 O4 C6 C5 108.621
O4 C6 H8 117.444 C5 C6 H8 133.935
C6 C5 H7 133.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.502      
2 O -0.322      
3 O -0.255      
4 O -0.255      
5 C -0.092      
6 C -0.092      
7 H 0.257      
8 H 0.257      


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 -4.707 4.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.827 0.000 0.000
y 0.000 -32.373 0.000
z 0.000 0.000 -32.987
Traceless
 xyz
x -0.147 0.000 0.000
y 0.000 0.534 0.000
z 0.000 0.000 -0.387
Polar
3z2-r2-0.775
x2-y2-0.454
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.924 0.000 0.000
y 0.000 5.507 0.000
z 0.000 0.000 6.933


<r2> (average value of r2) Å2
<r2> 113.337
(<r2>)1/2 10.646