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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-64.694905
Energy at 298.15K 
HF Energy-64.694905
Nuclear repulsion energy120.696420
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 HF/CEP-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 3533 3172 1.02 83.24 0.18 0.31
2 A1 2085 1872 975.80 9.02 0.44 0.61
3 A1 1861 1672 7.04 45.96 0.11 0.19
4 A1 1312 1178 243.99 2.67 0.69 0.82
5 A1 1225 1100 15.92 15.67 0.30 0.47
6 A1 1007 905 18.62 7.85 0.15 0.27
7 A1 799 718 8.44 4.26 0.43 0.60
8 A2 944 848 0.00 14.65 0.75 0.86
9 A2 600 539 0.00 6.62 0.75 0.86
10 B1 882 792 4.86 0.82 0.75 0.86
11 B1 834 749 132.83 0.02 0.75 0.86
12 B1 243 218 0.96 0.00 0.75 0.86
13 B2 3503 3146 9.36 47.75 0.75 0.86
14 B2 1505 1351 93.02 0.01 0.75 0.86
15 B2 1233 1107 109.62 0.41 0.75 0.86
16 B2 1176 1056 27.50 3.22 0.75 0.86
17 B2 973 874 4.60 4.38 0.75 0.86
18 B2 573 514 0.02 2.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12143.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 10905.0 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 HF/CEP-31G*
ABC
0.31837 0.14168 0.09805

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
O2 0.000 0.000 1.955
O3 0.000 1.093 -0.013
O4 0.000 -1.093 -0.013
C5 0.000 0.667 -1.323
C6 0.000 -0.667 -1.323
H7 0.000 1.412 -2.094
H8 0.000 -1.412 -2.094

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18331.34611.34612.19902.19903.19523.1952
O21.18332.25172.25173.34593.34594.28874.2887
O31.34612.25172.18701.37802.19472.10553.2571
O41.34612.25172.18702.19471.37803.25712.1055
C52.19903.34591.37802.19471.33421.07202.2173
C62.19903.34592.19471.37801.33422.21731.0720
H73.19524.28872.10553.25711.07202.21732.8238
H83.19524.28873.25712.10552.21731.07202.8238

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 107.650 C1 O4 C6 107.650
O2 C1 O3 125.675 O2 C1 O4 125.675
O3 C1 O4 108.651 O3 C5 C6 108.025
O3 C5 H7 117.962 O4 C6 C5 108.025
O4 C6 H8 117.962 C5 C6 H8 134.013
C6 C5 H7 134.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.099      
2 O -0.187      
3 O -0.152      
4 O -0.152      
5 C -0.087      
6 C -0.087      
7 H 0.284      
8 H 0.284      


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 -5.477 5.477
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.140 0.000 0.000
y 0.000 -32.851 0.000
z 0.000 0.000 -33.937
Traceless
 xyz
x 0.254 0.000 0.000
y 0.000 0.687 0.000
z 0.000 0.000 -0.941
Polar
3z2-r2-1.882
x2-y2-0.289
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.938 0.000 0.000
y 0.000 5.608 0.000
z 0.000 0.000 6.201


<r2> (average value of r2) Å2
<r2> 90.808
(<r2>)1/2 9.529