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

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-339.080576
Energy at 298.15K 
HF Energy-339.080576
Nuclear repulsion energy222.713375
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 B97D3/3-21G*
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 3307 3307 0.05      
2 A1 1869 1869 400.68      
3 A1 1597 1597 0.55      
4 A1 1147 1147 42.64      
5 A1 1022 1022 63.21      
6 A1 784 784 29.28      
7 A1 701 701 3.52      
8 A2 828 828 0.00      
9 A2 552 552 0.00      
10 B1 738 738 28.65      
11 B1 678 678 74.13      
12 B1 234 234 2.78      
13 B2 3277 3277 3.79      
14 B2 1307 1307 0.94      
15 B2 997 997 58.89      
16 B2 898 898 34.67      
17 B2 782 782 21.10      
18 B2 481 481 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 10598.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10598.7 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 B97D3/3-21G*
ABC
0.29527 0.13108 0.09078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.824
O2 0.000 0.000 2.033
O3 0.000 1.150 -0.028
O4 0.000 -1.150 -0.028
C5 0.000 0.670 -1.371
C6 0.000 -0.670 -1.371
H7 0.000 1.408 -2.155
H8 0.000 -1.408 -2.155

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20891.43171.43172.29582.29583.29563.2956
O21.20892.36062.36063.47003.47004.41904.4190
O31.43172.36062.30051.42662.26232.14293.3269
O41.43172.36062.30052.26231.42663.32692.1429
C52.29583.47001.42662.26231.34001.07642.2206
C62.29583.47002.26231.42661.34002.22061.0764
H73.29564.41902.14293.32691.07642.22062.8151
H83.29564.41903.32692.14292.22061.07642.8151

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 106.871 C1 O4 C6 106.871
O2 C1 O3 126.543 O2 C1 O4 126.543
O3 C1 O4 106.915 O3 C5 C6 109.672
O3 C5 H7 117.080 O4 C6 C5 109.672
O4 C6 H8 117.080 C5 C6 H8 133.248
C6 C5 H7 133.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.835      
2 O -0.451      
3 O -0.464      
4 O -0.464      
5 C 0.017      
6 C 0.017      
7 H 0.255      
8 H 0.255      


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 -4.351 4.351
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.024 0.000 0.000
y 0.000 -33.215 0.000
z 0.000 0.000 -31.864
Traceless
 xyz
x -0.484 0.000 0.000
y 0.000 -0.771 0.000
z 0.000 0.000 1.255
Polar
3z2-r22.510
x2-y20.191
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.845 0.000 0.000
y 0.000 5.041 0.000
z 0.000 0.000 7.132


<r2> (average value of r2) Å2
<r2> 119.970
(<r2>)1/2 10.953