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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-341.183594
Energy at 298.15K 
HF Energy-341.183594
Nuclear repulsion energy230.944027
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/6-311+G(3df,2p)
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 3339 3339 0.49      
2 A1 1951 1951 747.00      
3 A1 1705 1705 5.77      
4 A1 1221 1221 162.21      
5 A1 1152 1152 25.23      
6 A1 933 933 32.65      
7 A1 757 757 3.82      
8 A2 871 871 0.00      
9 A2 591 591 0.00      
10 B1 806 806 2.24      
11 B1 742 742 91.81      
12 B1 246 246 0.39      
13 B2 3314 3314 10.61      
14 B2 1400 1400 30.81      
15 B2 1132 1132 117.99      
16 B2 1073 1073 14.99      
17 B2 915 915 1.05      
18 B2 536 536 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11340.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11340.6 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/6-311+G(3df,2p)
ABC
0.31810 0.14122 0.09780

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.961
O3 0.000 1.098 -0.020
O4 0.000 -1.098 -0.020
C5 0.000 0.661 -1.321
C6 0.000 -0.661 -1.321
H7 0.000 1.401 -2.098
H8 0.000 -1.401 -2.098

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18171.35831.35832.20192.20193.20043.2004
O21.18172.26532.26533.34793.34794.29414.2941
O31.35832.26532.19571.37212.18742.09973.2497
O41.35832.26532.19572.18741.37213.24972.0997
C52.20193.34791.37212.18741.32171.07312.2033
C62.20193.34792.18741.37211.32172.20331.0731
H73.20044.29412.09973.24971.07312.20332.8018
H83.20044.29413.24972.09972.20331.07312.8018

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 107.500 C1 O4 C6 107.500
O2 C1 O3 126.073 O2 C1 O4 126.073
O3 C1 O4 107.854 O3 C5 C6 108.574
O3 C5 H7 117.825 O4 C6 C5 108.574
O4 C6 H8 117.825 C5 C6 H8 133.602
C6 C5 H7 133.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.217      
2 O -0.710      
3 O -0.570      
4 O -0.570      
5 C 0.142      
6 C 0.142      
7 H 0.175      
8 H 0.175      


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 -4.687 4.687
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.050 0.000 0.000
y 0.000 -32.376 0.000
z 0.000 0.000 -33.835
Traceless
 xyz
x 0.055 0.000 0.000
y 0.000 1.067 0.000
z 0.000 0.000 -1.122
Polar
3z2-r2-2.244
x2-y2-0.674
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.299 0.000 0.000
y 0.000 6.487 0.000
z 0.000 0.000 8.067


<r2> (average value of r2) Å2
<r2> 113.278
(<r2>)1/2 10.643