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

using model chemistry: BLYP/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-341.160258
Energy at 298.15K 
HF Energy-341.160258
Nuclear repulsion energy225.820925
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 BLYP/daug-cc-pVDZ
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 3244 3244 0.19      
2 A1 1814 1814 617.66      
3 A1 1598 1598 3.69      
4 A1 1128 1128 77.41      
5 A1 1054 1054 59.30      
6 A1 829 829 42.24      
7 A1 707 707 2.81      
8 A2 780 780 0.00      
9 A2 558 558 0.00      
10 B1 726 726 1.56      
11 B1 674 674 80.64      
12 B1 239 239 0.55      
13 B2 3219 3219 7.14      
14 B2 1296 1296 15.03      
15 B2 1034 1034 87.19      
16 B2 941 941 34.91      
17 B2 833 833 4.80      
18 B2 489 489 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 10580.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10580.1 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 BLYP/daug-cc-pVDZ
ABC
0.30293 0.13522 0.09349

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.800
O2 0.000 0.000 2.005
O3 0.000 1.128 -0.024
O4 0.000 -1.128 -0.024
C5 0.000 0.673 -1.349
C6 0.000 -0.673 -1.349
H7 0.000 1.424 -2.135
H8 0.000 -1.424 -2.135

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20491.39731.39732.25212.25213.26233.2623
O21.20492.32202.32203.42093.42094.37824.3782
O31.39732.32202.25581.40042.23542.13123.3112
O41.39732.32202.25582.23541.40043.31122.1312
C52.25213.42091.40042.23541.34581.08702.2390
C62.25213.42092.23541.40041.34582.23901.0870
H73.26234.37822.13123.31121.08702.23902.8470
H83.26234.37823.31122.13122.23901.08702.8470

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 107.216 C1 O4 C6 107.216
O2 C1 O3 126.176 O2 C1 O4 126.176
O3 C1 O4 107.647 O3 C5 C6 108.960
O3 C5 H7 117.366 O4 C6 C5 108.960
O4 C6 H8 117.366 C5 C6 H8 133.674
C6 C5 H7 133.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.104      
2 O -0.933      
3 O -0.270      
4 O -0.270      
5 C 1.806      
6 C 1.806      
7 H -1.121      
8 H -1.121      


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 -4.488 4.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.740 0.000 0.000
y 0.000 -33.260 0.000
z 0.000 0.000 -34.311
Traceless
 xyz
x 0.046 0.000 0.000
y 0.000 0.765 0.000
z 0.000 0.000 -0.811
Polar
3z2-r2-1.621
x2-y2-0.480
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.666 0.000 0.000
y 0.000 7.129 0.000
z 0.000 0.000 9.187


<r2> (average value of r2) Å2
<r2> 117.904
(<r2>)1/2 10.858