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

using model chemistry: wB97X-D/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/cc-pVTZ
 hartrees
Energy at 0K-341.185903
Energy at 298.15K 
HF Energy-341.185903
Nuclear repulsion energy230.766145
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/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 3199 0.25      
2 A1 1957 1871 698.22      
3 A1 1710 1634 3.85      
4 A1 1221 1167 155.27      
5 A1 1153 1102 26.09      
6 A1 929 888 30.44      
7 A1 755 722 3.73      
8 A2 873 834 0.00      
9 A2 592 566 0.00      
10 B1 806 770 1.25      
11 B1 746 713 88.33      
12 B1 246 235 0.53      
13 B2 3321 3175 9.56      
14 B2 1403 1341 31.20      
15 B2 1132 1082 119.26      
16 B2 1069 1022 13.90      
17 B2 913 873 1.30      
18 B2 536 512 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11352.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10853.4 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 wB97X-D/cc-pVTZ
ABC
0.31729 0.14109 0.09766

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 1.962
O3 0.000 1.100 -0.020
O4 0.000 -1.100 -0.020
C5 0.000 0.661 -1.321
C6 0.000 -0.661 -1.321
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
C11.18221.36031.36032.20282.20283.20103.2010
O21.18222.26722.26723.34943.34944.29544.2954
O31.36032.26722.19991.37322.18922.09993.2510
O41.36032.26722.19992.18921.37323.25102.0999
C52.20283.34941.37322.18921.32141.07272.2024
C62.20283.34942.18921.37321.32142.20241.0727
H73.20104.29542.09993.25101.07272.20242.7999
H83.20104.29543.25102.09992.20241.07272.7999

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 107.382 C1 O4 C6 107.382
O2 C1 O3 126.038 O2 C1 O4 126.038
O3 C1 O4 107.924 O3 C5 C6 108.656
O3 C5 H7 117.781 O4 C6 C5 108.656
O4 C6 H8 117.781 C5 C6 H8 133.563
C6 C5 H7 133.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.340      
2 O -0.276      
3 O -0.167      
4 O -0.167      
5 C -0.005      
6 C -0.005      
7 H 0.140      
8 H 0.140      


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 -4.616 4.616
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.760 0.000 0.000
y 0.000 -32.117 0.000
z 0.000 0.000 -33.289
Traceless
 xyz
x -0.057 0.000 0.000
y 0.000 0.907 0.000
z 0.000 0.000 -0.850
Polar
3z2-r2-1.701
x2-y2-0.643
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.521 0.000 0.000
y 0.000 6.006 0.000
z 0.000 0.000 7.451


<r2> (average value of r2) Å2
<r2> 113.174
(<r2>)1/2 10.638