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

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-341.094769
Energy at 298.15K 
HF Energy-341.094769
Nuclear repulsion energy228.310199
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 B97D3/6-311+G(3df,2p)
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 3261 3218 0.00      
2 A1 1874 1850 643.31      
3 A1 1619 1598 4.88      
4 A1 1153 1138 99.10      
5 A1 1085 1071 54.43      
6 A1 859 847 39.20      
7 A1 730 721 3.55      
8 A2 791 781 0.00      
9 A2 568 561 0.00      
10 B1 749 739 0.14      
11 B1 684 675 85.13      
12 B1 239 236 0.45      
13 B2 3236 3194 5.49      
14 B2 1327 1310 18.72      
15 B2 1065 1051 88.28      
16 B2 962 949 38.29      
17 B2 856 845 3.00      
18 B2 508 501 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 10782.9 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10642.7 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 B97D3/6-311+G(3df,2p)
ABC
0.30990 0.13815 0.09555

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

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 1.983
O3 0.000 1.114 -0.024
O4 0.000 -1.114 -0.024
C5 0.000 0.667 -1.335
C6 0.000 -0.667 -1.335
H7 0.000 1.411 -2.113
H8 0.000 -1.411 -2.113

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19021.38151.38152.22962.22963.23063.2306
O21.19022.29542.29543.38423.38424.33274.3327
O31.38152.29542.22851.38532.21152.11073.2776
O41.38152.29542.22852.21151.38533.27762.1107
C52.22963.38421.38532.21151.33341.07712.2186
C62.22963.38422.21151.38531.33342.21861.0771
H73.23064.33272.11073.27761.07712.21862.8215
H83.23064.33273.27762.11072.21861.07712.8215

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 107.385 C1 O4 C6 107.385
O2 C1 O3 126.235 O2 C1 O4 126.235
O3 C1 O4 107.529 O3 C5 C6 108.851
O3 C5 H7 117.454 O4 C6 C5 108.851
O4 C6 H8 117.454 C5 C6 H8 133.695
C6 C5 H7 133.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.239      
2 O -0.740      
3 O -0.572      
4 O -0.572      
5 C 0.165      
6 C 0.165      
7 H 0.158      
8 H 0.158      


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 -4.433 4.433
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.191 0.000 0.000
y 0.000 -32.608 0.000
z 0.000 0.000 -33.807
Traceless
 xyz
x 0.017 0.000 0.000
y 0.000 0.890 0.000
z 0.000 0.000 -0.907
Polar
3z2-r2-1.814
x2-y2-0.583
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.465 0.000 0.000
y 0.000 6.789 0.000
z 0.000 0.000 8.690


<r2> (average value of r2) Å2
<r2> 115.471
(<r2>)1/2 10.746