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

using model chemistry: B3LYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-341.300759
Energy at 298.15K 
HF Energy-341.300759
Nuclear repulsion energy229.522899
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 B3LYP/cc-pVTZ
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 3314 3203 0.15      
2 A1 1919 1855 653.35      
3 A1 1671 1616 2.77      
4 A1 1186 1146 123.91      
5 A1 1119 1082 42.03      
6 A1 897 867 33.58      
7 A1 744 719 3.77      
8 A2 841 813 0.00      
9 A2 584 564 0.00      
10 B1 783 757 1.02      
11 B1 720 696 84.86      
12 B1 244 235 0.67      
13 B2 3289 3179 8.42      
14 B2 1366 1320 25.68      
15 B2 1096 1060 108.23      
16 B2 1016 983 26.73      
17 B2 894 864 0.00      
18 B2 525 508 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11103.8 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 10732.9 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 B3LYP/cc-pVTZ
ABC
0.31415 0.13943 0.09657

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.973
O3 0.000 1.107 -0.021
O4 0.000 -1.107 -0.021
C5 0.000 0.662 -1.330
C6 0.000 -0.662 -1.330
H7 0.000 1.402 -2.107
H8 0.000 -1.402 -2.107

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18531.37081.37082.21862.21863.21623.2162
O21.18532.28072.28073.36843.36844.31404.3140
O31.37082.28072.21311.38172.20022.10643.2622
O41.37082.28072.21312.20021.38173.26222.1064
C52.21863.36841.38172.20021.32471.07282.2056
C62.21863.36842.20021.38171.32472.20561.0728
H73.21624.31402.10643.26221.07282.20562.8036
H83.21624.31403.26222.10642.20561.07282.8036

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 107.417 C1 O4 C6 107.417
O2 C1 O3 126.171 O2 C1 O4 126.171
O3 C1 O4 107.658 O3 C5 C6 108.754
O3 C5 H7 117.674 O4 C6 C5 108.754
O4 C6 H8 117.674 C5 C6 H8 133.572
C6 C5 H7 133.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.333      
2 O -0.264      
3 O -0.177      
4 O -0.177      
5 C -0.009      
6 C -0.009      
7 H 0.152      
8 H 0.152      


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 -4.559 4.559
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.011 0.000 0.000
y 0.000 -32.552 0.000
z 0.000 0.000 -33.508
Traceless
 xyz
x 0.019 0.000 0.000
y 0.000 0.707 0.000
z 0.000 0.000 -0.727
Polar
3z2-r2-1.453
x2-y2-0.459
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.523 0.000 0.000
y 0.000 6.051 0.000
z 0.000 0.000 7.630


<r2> (average value of r2) Å2
<r2> 114.379
(<r2>)1/2 10.695