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

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-341.131444
Energy at 298.15K 
HF Energy-341.131444
Nuclear repulsion energy226.763829
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/6-31G(2df,p)
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 3226 0.05      
2 A1 1869 1859 504.44      
3 A1 1606 1597 1.40      
4 A1 1145 1138 74.43      
5 A1 1071 1066 44.31      
6 A1 843 839 31.71      
7 A1 715 711 2.53      
8 A2 742 738 0.00      
9 A2 557 554 0.00      
10 B1 739 735 0.03      
11 B1 681 678 67.84      
12 B1 240 238 0.64      
13 B2 3219 3201 4.34      
14 B2 1312 1304 14.83      
15 B2 1048 1042 74.89      
16 B2 947 942 36.56      
17 B2 847 842 2.59      
18 B2 497 494 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10659.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10601.3 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/6-31G(2df,p)
ABC
0.30488 0.13649 0.09428

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.798
O2 0.000 0.000 1.996
O3 0.000 1.125 -0.025
O4 0.000 -1.125 -0.025
C5 0.000 0.670 -1.342
C6 0.000 -0.670 -1.342
H7 0.000 1.420 -2.122
H8 0.000 -1.420 -2.122

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19821.39351.39352.24282.24283.24693.2469
O21.19822.31292.31293.40513.40514.35614.3561
O31.39352.31292.24911.39362.22622.11783.2972
O41.39352.31292.24912.22621.39363.29722.1178
C52.24283.40511.39362.22621.34011.08172.2306
C62.24283.40512.22621.39361.34012.23061.0817
H73.24694.35612.11783.29721.08172.23062.8396
H83.24694.35613.29722.11782.23061.08172.8396

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 107.163 C1 O4 C6 107.163
O2 C1 O3 126.196 O2 C1 O4 126.196
O3 C1 O4 107.608 O3 C5 C6 109.033
O3 C5 H7 117.091 O4 C6 C5 109.033
O4 C6 H8 117.091 C5 C6 H8 133.876
C6 C5 H7 133.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.449      
2 O -0.332      
3 O -0.166      
4 O -0.166      
5 C -0.041      
6 C -0.041      
7 H 0.148      
8 H 0.148      


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 -4.177 4.177
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.363 0.000 0.000
y 0.000 -31.936 0.000
z 0.000 0.000 -32.765
Traceless
 xyz
x -0.013 0.000 0.000
y 0.000 0.629 0.000
z 0.000 0.000 -0.616
Polar
3z2-r2-1.231
x2-y2-0.428
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.110 0.000 0.000
y 0.000 5.858 0.000
z 0.000 0.000 7.712


<r2> (average value of r2) Å2
<r2> 116.198
(<r2>)1/2 10.780