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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-339.146663
Energy at 298.15K 
HF Energy-339.146663
Nuclear repulsion energy224.978517
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 B3PW91/3-21G*
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 3372 3235 1.20      
2 A1 1935 1856 460.13      
3 A1 1653 1586 0.36      
4 A1 1179 1131 64.80      
5 A1 1076 1033 63.02      
6 A1 844 809 27.22      
7 A1 727 697 3.14      
8 A2 892 856 0.00      
9 A2 571 547 0.00      
10 B1 781 749 30.00      
11 B1 723 694 84.85      
12 B1 241 231 2.95      
13 B2 3342 3207 8.60      
14 B2 1344 1289 2.95      
15 B2 1042 1000 73.38      
16 B2 947 908 50.36      
17 B2 866 830 4.50      
18 B2 507 487 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11020.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10573.3 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 B3PW91/3-21G*
ABC
0.30310 0.13337 0.09262

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.815
O2 0.000 0.000 2.015
O3 0.000 1.132 -0.025
O4 0.000 -1.132 -0.025
C5 0.000 0.666 -1.360
C6 0.000 -0.666 -1.360
H7 0.000 1.402 -2.141
H8 0.000 -1.402 -2.141

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20051.40991.40992.27482.27483.27143.2714
O21.20052.33372.33373.44073.44074.38644.3864
O31.40992.33372.26461.41422.23972.13293.3012
O41.40992.33372.26462.23971.41423.30122.1329
C52.27483.44071.41422.23971.33191.07292.2102
C62.27483.44072.23971.41421.33192.21021.0729
H73.27144.38642.13293.30121.07292.21022.8035
H83.27144.38643.30122.13292.21021.07292.8035

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 107.317 C1 O4 C6 107.317
O2 C1 O3 126.572 O2 C1 O4 126.572
O3 C1 O4 106.856 O3 C5 C6 109.255
O3 C5 H7 117.441 O4 C6 C5 109.255
O4 C6 H8 117.441 C5 C6 H8 133.304
C6 C5 H7 133.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.888      
2 O -0.468      
3 O -0.497      
4 O -0.497      
5 C 0.008      
6 C 0.008      
7 H 0.278      
8 H 0.278      


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 -4.589 4.589
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.032 0.000 0.000
y 0.000 -33.373 0.000
z 0.000 0.000 -32.046
Traceless
 xyz
x -0.322 0.000 0.000
y 0.000 -0.834 0.000
z 0.000 0.000 1.156
Polar
3z2-r22.312
x2-y20.341
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.807 0.000 0.000
y 0.000 4.899 0.000
z 0.000 0.000 6.766


<r2> (average value of r2) Å2
<r2> 118.122
(<r2>)1/2 10.868