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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-340.881677
Energy at 298.15K 
HF Energy-340.570860
Nuclear repulsion energy228.393684
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/6-31+G**
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 3370 3210 0.55      
2 A1 1901 1810 679.47      
3 A1 1673 1594 3.58      
4 A1 1198 1141 139.51      
5 A1 1125 1071 37.86      
6 A1 893 851 35.96      
7 A1 736 701 3.03      
8 A2 802 763 0.00      
9 A2 561 535 0.00      
10 B1 762 726 0.30      
11 B1 709 675 99.41      
12 B1 237 226 0.94      
13 B2 3346 3187 11.84      
14 B2 1373 1307 27.32      
15 B2 1101 1048 100.43      
16 B2 1041 992 42.91      
17 B2 898 855 0.02      
18 B2 516 492 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11121.2 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 10591.8 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/6-31+G**
ABC
0.31092 0.13806 0.09561

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.986
O3 0.000 1.111 -0.023
O4 0.000 -1.111 -0.023
C5 0.000 0.667 -1.335
C6 0.000 -0.667 -1.335
H7 0.000 1.412 -2.110
H8 0.000 -1.412 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19781.37551.37552.22562.22563.22373.2237
O21.19782.29532.29533.38743.38744.33244.3324
O31.37552.29532.22281.38582.21072.10923.2748
O41.37552.29532.22282.21071.38583.27482.1092
C52.22563.38741.38582.21071.33481.07452.2187
C62.22563.38742.21071.38581.33482.21871.0745
H73.22374.33242.10923.27481.07452.21872.8232
H83.22374.33243.27482.10922.21871.07452.8232

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 107.413 C1 O4 C6 107.413
O2 C1 O3 126.100 O2 C1 O4 126.100
O3 C1 O4 107.800 O3 C5 C6 108.687
O3 C5 H7 117.473 O4 C6 C5 108.687
O4 C6 H8 117.473 C5 C6 H8 133.840
C6 C5 H7 133.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.774      
2 O -0.496      
3 O -0.370      
4 O -0.370      
5 C 0.047      
6 C 0.047      
7 H 0.184      
8 H 0.184      


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 -4.895 4.895
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.695 0.000 0.000
y 0.000 -33.463 0.000
z 0.000 0.000 -34.043
Traceless
 xyz
x 0.058 0.000 0.000
y 0.000 0.406 0.000
z 0.000 0.000 -0.464
Polar
3z2-r2-0.929
x2-y2-0.232
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.916 0.000 0.000
y 0.000 6.305 0.000
z 0.000 0.000 8.043


<r2> (average value of r2) Å2
<r2> 115.744
(<r2>)1/2 10.758