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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-341.190920
Energy at 298.15K 
HF Energy-341.190920
Nuclear repulsion energy230.767407
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/aug-cc-pVTZ
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 3346 3201 0.45      
2 A1 1944 1860 745.74      
3 A1 1706 1632 6.07      
4 A1 1219 1166 159.63      
5 A1 1151 1101 28.49      
6 A1 929 888 32.90      
7 A1 755 722 4.03      
8 A2 876 838 0.00      
9 A2 592 566 0.00      
10 B1 805 770 0.61      
11 B1 748 716 91.70      
12 B1 246 236 0.38      
13 B2 3321 3177 10.39      
14 B2 1400 1339 29.74      
15 B2 1130 1081 118.04      
16 B2 1071 1025 14.61      
17 B2 912 873 1.09      
18 B2 535 512 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11342.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10850.6 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/aug-cc-pVTZ
ABC
0.31751 0.14103 0.09765

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

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 1.963
O3 0.000 1.099 -0.020
O4 0.000 -1.099 -0.020
C5 0.000 0.661 -1.322
C6 0.000 -0.661 -1.322
H7 0.000 1.400 -2.099
H8 0.000 -1.400 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18281.35981.35982.20302.20303.20113.2011
O21.18282.26742.26743.35023.35024.29614.2961
O31.35982.26742.19881.37332.18902.10033.2507
O41.35982.26742.19882.18901.37333.25072.1003
C52.20303.35021.37332.18901.32151.07262.2023
C62.20303.35022.18901.37331.32152.20231.0726
H73.20114.29612.10033.25071.07262.20232.7996
H83.20114.29613.25072.10032.20231.07262.7996

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 107.419 C1 O4 C6 107.419
O2 C1 O3 126.048 O2 C1 O4 126.048
O3 C1 O4 107.904 O3 C5 C6 108.629
O3 C5 H7 117.815 O4 C6 C5 108.629
O4 C6 H8 117.815 C5 C6 H8 133.556
C6 C5 H7 133.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.597      
2 O -0.595      
3 O -0.294      
4 O -0.294      
5 C -0.132      
6 C -0.132      
7 H 0.424      
8 H 0.424      


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 -4.650 4.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.975 0.000 0.000
y 0.000 -32.330 0.000
z 0.000 0.000 -33.792
Traceless
 xyz
x 0.086 0.000 0.000
y 0.000 1.053 0.000
z 0.000 0.000 -1.140
Polar
3z2-r2-2.279
x2-y2-0.645
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.367 0.000 0.000
y 0.000 6.566 0.000
z 0.000 0.000 8.147


<r2> (average value of r2) Å2
<r2> 113.375
(<r2>)1/2 10.648