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

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-341.098618
Energy at 298.15K 
HF Energy-341.098618
Nuclear repulsion energy229.904045
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 mPW1PW91/6-31+G**
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 3365 3203 0.71      
2 A1 1953 1859 722.74      
3 A1 1700 1618 4.35      
4 A1 1217 1159 169.78      
5 A1 1140 1085 9.23      
6 A1 926 882 28.88      
7 A1 747 711 3.69      
8 A2 835 794 0.00      
9 A2 577 549 0.00      
10 B1 783 745 0.12      
11 B1 726 691 102.66      
12 B1 244 232 0.75      
13 B2 3340 3179 12.38      
14 B2 1385 1318 38.49      
15 B2 1122 1068 106.16      
16 B2 1077 1025 27.56      
17 B2 913 869 0.80      
18 B2 527 502 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11287.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10743.4 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 mPW1PW91/6-31+G**
ABC
0.31508 0.13995 0.09690

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.972
O3 0.000 1.102 -0.022
O4 0.000 -1.102 -0.022
C5 0.000 0.665 -1.326
C6 0.000 -0.665 -1.326
H7 0.000 1.410 -2.102
H8 0.000 -1.410 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19091.36401.36402.20972.20973.20983.2098
O21.19092.27852.27853.36453.36454.31164.3116
O31.36402.27852.20501.37552.19662.10323.2618
O41.36402.27852.20502.19661.37553.26182.1032
C52.20973.36451.37552.19661.33021.07572.2152
C62.20973.36452.19661.37551.33022.21521.0757
H73.20984.31162.10323.26181.07572.21522.8190
H83.20984.31163.26182.10322.21521.07572.8190

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 107.532 C1 O4 C6 107.532
O2 C1 O3 126.073 O2 C1 O4 126.073
O3 C1 O4 107.853 O3 C5 C6 108.541
O3 C5 H7 117.668 O4 C6 C5 108.541
O4 C6 H8 117.668 C5 C6 H8 133.790
C6 C5 H7 133.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.732      
2 O -0.499      
3 O -0.331      
4 O -0.331      
5 C 0.011      
6 C 0.011      
7 H 0.202      
8 H 0.202      


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 -4.896 4.896
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.290 0.000 0.000
y 0.000 -32.791 0.000
z 0.000 0.000 -33.715
Traceless
 xyz
x -0.037 0.000 0.000
y 0.000 0.711 0.000
z 0.000 0.000 -0.674
Polar
3z2-r2-1.349
x2-y2-0.498
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.830 0.000 0.000
y 0.000 6.223 0.000
z 0.000 0.000 7.820


<r2> (average value of r2) Å2
<r2> 114.231
(<r2>)1/2 10.688