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

using model chemistry: B97D3/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-341.126058
Energy at 298.15K 
HF Energy-341.126058
Nuclear repulsion energy228.244282
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/aug-cc-pVQZ
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 3260 3260 0.00      
2 A1 1869 1869 641.62      
3 A1 1619 1619 5.01      
4 A1 1152 1152 97.11      
5 A1 1083 1083 57.44      
6 A1 856 856 39.41      
7 A1 730 730 3.72      
8 A2 796 796 0.00      
9 A2 569 569 0.00      
10 B1 749 749 0.01      
11 B1 686 686 83.30      
12 B1 240 240 0.45      
13 B2 3236 3236 5.44      
14 B2 1327 1327 18.32      
15 B2 1064 1064 87.95      
16 B2 961 961 37.98      
17 B2 854 854 3.15      
18 B2 507 507 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 10778.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10778.7 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/aug-cc-pVQZ
ABC
0.30969 0.13808 0.09550

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.793
O2 0.000 0.000 1.984
O3 0.000 1.115 -0.024
O4 0.000 -1.115 -0.024
C5 0.000 0.666 -1.335
C6 0.000 -0.666 -1.335
H7 0.000 1.409 -2.115
H8 0.000 -1.409 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19001.38241.38242.23042.23043.23143.2314
O21.19002.29612.29613.38483.38484.33354.3335
O31.38242.29612.23011.38602.21212.11143.2776
O41.38242.29612.23012.21211.38603.27762.1114
C52.23043.38481.38602.21211.33291.07662.2170
C62.23043.38482.21211.38601.33292.21701.0766
H73.23144.33352.11143.27761.07662.21702.8181
H83.23144.33353.27762.11142.21701.07662.8181

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 107.352 C1 O4 C6 107.352
O2 C1 O3 126.237 O2 C1 O4 126.237
O3 C1 O4 107.527 O3 C5 C6 108.885
O3 C5 H7 117.503 O4 C6 C5 108.885
O4 C6 H8 117.503 C5 C6 H8 133.612
C6 C5 H7 133.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.782      
2 O -0.427      
3 O -0.522      
4 O -0.522      
5 C -0.260      
6 C -0.260      
7 H 0.604      
8 H 0.604      


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 -4.392 4.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.125 0.000 0.000
y 0.000 -32.580 0.000
z 0.000 0.000 -33.789
Traceless
 xyz
x 0.059 0.000 0.000
y 0.000 0.877 0.000
z 0.000 0.000 -0.936
Polar
3z2-r2-1.873
x2-y2-0.545
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.529 0.000 0.000
y 0.000 6.863 0.000
z 0.000 0.000 8.767


<r2> (average value of r2) Å2
<r2> 115.499
(<r2>)1/2 10.747