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

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVTZ
 hartrees
Energy at 0K-341.211825
Energy at 298.15K 
HF Energy-341.211825
Nuclear repulsion energy230.700811
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/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 3337 3201 0.25      
2 A1 1954 1874 675.15      
3 A1 1697 1628 3.79      
4 A1 1210 1161 158.71      
5 A1 1138 1092 12.60      
6 A1 923 885 29.64      
7 A1 752 721 3.68      
8 A2 853 818 0.00      
9 A2 591 567 0.00      
10 B1 797 765 1.66      
11 B1 732 702 86.21      
12 B1 247 237 0.58      
13 B2 3311 3176 9.50      
14 B2 1384 1328 33.74      
15 B2 1120 1074 104.55      
16 B2 1060 1017 23.39      
17 B2 912 875 0.81      
18 B2 534 513 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11276.0 cm-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 10816.0 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/cc-pVTZ
ABC
0.31702 0.14102 0.09760

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ

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 1.963
O3 0.000 1.100 -0.021
O4 0.000 -1.100 -0.021
C5 0.000 0.661 -1.321
C6 0.000 -0.661 -1.321
H7 0.000 1.400 -2.099
H8 0.000 -1.400 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18251.36131.36132.20342.20343.20223.2022
O21.18252.26862.26863.35023.35024.29694.2969
O31.36132.26862.20071.37252.18952.10003.2514
O41.36132.26862.20072.18951.37253.25142.1000
C52.20343.35021.37252.18951.32241.07302.2032
C62.20343.35022.18951.37251.32242.20321.0730
H73.20224.29692.10003.25141.07302.20322.7999
H83.20224.29693.25142.10002.20321.07302.7999

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 107.407 C1 O4 C6 107.407
O2 C1 O3 126.067 O2 C1 O4 126.067
O3 C1 O4 107.866 O3 C5 C6 108.660
O3 C5 H7 117.828 O4 C6 C5 108.660
O4 C6 H8 117.828 C5 C6 H8 133.512
C6 C5 H7 133.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.322      
2 O -0.269      
3 O -0.156      
4 O -0.156      
5 C -0.011      
6 C -0.011      
7 H 0.140      
8 H 0.140      


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 -4.556 4.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.788 0.000 0.000
y 0.000 -32.088 0.000
z 0.000 0.000 -33.258
Traceless
 xyz
x -0.115 0.000 0.000
y 0.000 0.935 0.000
z 0.000 0.000 -0.820
Polar
3z2-r2-1.640
x2-y2-0.700
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.508 0.000 0.000
y 0.000 5.975 0.000
z 0.000 0.000 7.502


<r2> (average value of r2) Å2
<r2> 113.224
(<r2>)1/2 10.641