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

using model chemistry: B2PLYP/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 B2PLYP/6-311G*
 hartrees
Energy at 0K-340.965364
Energy at 298.15K 
HF Energy-340.641161
Nuclear repulsion energy229.245188
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 B2PLYP/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 3345 3345 0.09      
2 A1 1927 1927 614.57      
3 A1 1669 1669 2.11      
4 A1 1196 1196 142.85      
5 A1 1127 1127 26.74      
6 A1 894 894 33.13      
7 A1 742 742 2.84      
8 A2 798 798 0.00      
9 A2 575 575 0.00      
10 B1 779 779 1.85      
11 B1 709 709 91.11      
12 B1 240 240 1.16      
13 B2 3320 3320 6.76      
14 B2 1374 1374 29.89      
15 B2 1104 1104 101.27      
16 B2 1024 1024 41.13      
17 B2 901 901 0.15      
18 B2 527 527 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11126.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11126.4 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 B2PLYP/6-311G*
ABC
0.31213 0.13944 0.09638

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.974
O3 0.000 1.109 -0.022
O4 0.000 -1.109 -0.022
C5 0.000 0.665 -1.330
C6 0.000 -0.665 -1.330
H7 0.000 1.411 -2.103
H8 0.000 -1.411 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18721.37271.37272.21832.21833.21623.2162
O21.18722.28332.28333.36973.36974.31454.3145
O31.37272.28332.21871.38092.20452.10333.2688
O41.37272.28332.21872.20451.38093.26882.1033
C52.21833.36971.38092.20451.33091.07462.2160
C62.21833.36972.20451.38091.33092.21601.0746
H73.21624.31452.10333.26881.07462.21602.8219
H83.21624.31453.26882.10332.21601.07462.8219

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 107.335 C1 O4 C6 107.335
O2 C1 O3 126.086 O2 C1 O4 126.086
O3 C1 O4 107.827 O3 C5 C6 108.751
O3 C5 H7 117.321 O4 C6 C5 108.751
O4 C6 H8 117.321 C5 C6 H8 133.928
C6 C5 H7 133.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.487      
2 O -0.306      
3 O -0.258      
4 O -0.258      
5 C -0.083      
6 C -0.083      
7 H 0.251      
8 H 0.251      


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 -4.582 4.582
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.113 0.000 0.000
y 0.000 -32.755 0.000
z 0.000 0.000 -33.091
Traceless
 xyz
x -0.189 0.000 0.000
y 0.000 0.347 0.000
z 0.000 0.000 -0.157
Polar
3z2-r2-0.315
x2-y2-0.357
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 0.000 0.000
y 0.000 5.501 0.000
z 0.000 0.000 7.137


<r2> (average value of r2) Å2
<r2> 114.538
(<r2>)1/2 10.702