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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-341.037384
Energy at 298.15K 
HF Energy-341.037384
Nuclear repulsion energy229.425538
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 B3PW91/6-31G*
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 3352 3207 0.02      
2 A1 1965 1879 598.32      
3 A1 1697 1623 1.84      
4 A1 1210 1158 142.55      
5 A1 1140 1091 10.47      
6 A1 915 876 25.54      
7 A1 743 711 2.90      
8 A2 809 774 0.00      
9 A2 574 549 0.00      
10 B1 777 744 0.42      
11 B1 715 684 85.40      
12 B1 247 236 0.93      
13 B2 3327 3183 6.34      
14 B2 1383 1323 33.25      
15 B2 1116 1068 94.91      
16 B2 1057 1011 35.09      
17 B2 907 868 0.96      
18 B2 525 502 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11229.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10742.9 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 B3PW91/6-31G*
ABC
0.31325 0.13948 0.09651

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.976
O3 0.000 1.106 -0.023
O4 0.000 -1.106 -0.023
C5 0.000 0.666 -1.328
C6 0.000 -0.666 -1.328
H7 0.000 1.413 -2.104
H8 0.000 -1.413 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19191.36941.36942.21402.21403.21523.2152
O21.19192.28452.28453.36983.36984.31764.3176
O31.36942.28452.21291.37732.20052.10373.2679
O41.36942.28452.21292.20051.37733.26792.1037
C52.21403.36981.37732.20051.33111.07772.2188
C62.21403.36982.20051.37731.33112.21881.0777
H73.21524.31762.10373.26791.07772.21882.8260
H83.21524.31763.26792.10372.21881.07772.8260

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 107.429 C1 O4 C6 107.429
O2 C1 O3 126.100 O2 C1 O4 126.100
O3 C1 O4 107.801 O3 C5 C6 108.670
O3 C5 H7 117.416 O4 C6 C5 108.670
O4 C6 H8 117.416 C5 C6 H8 133.914
C6 C5 H7 133.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.816      
2 O -0.460      
3 O -0.438      
4 O -0.438      
5 C 0.040      
6 C 0.040      
7 H 0.220      
8 H 0.220      


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 -4.630 4.630
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.450 0.000 0.000
y 0.000 -31.983 0.000
z 0.000 0.000 -32.526
Traceless
 xyz
x -0.195 0.000 0.000
y 0.000 0.506 0.000
z 0.000 0.000 -0.310
Polar
3z2-r2-0.620
x2-y2-0.467
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.579 0.000 0.000
y 0.000 5.400 0.000
z 0.000 0.000 7.004


<r2> (average value of r2) Å2
<r2> 114.014
(<r2>)1/2 10.678