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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-341.053515
Energy at 298.15K 
HF Energy-341.053515
Nuclear repulsion energy229.925931
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 M06-2X/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 3330 3171 2.00      
2 A1 1978 1884 776.72      
3 A1 1706 1625 4.24      
4 A1 1227 1168 191.71      
5 A1 1140 1086 4.42      
6 A1 939 894 28.07      
7 A1 752 716 4.03      
8 A2 836 796 0.00      
9 A2 574 547 0.00      
10 B1 787 750 3.90      
11 B1 717 682 99.87      
12 B1 242 230 1.24      
13 B2 3305 3147 19.89      
14 B2 1392 1325 47.91      
15 B2 1126 1073 117.24      
16 B2 1106 1053 17.42      
17 B2 916 873 1.84      
18 B2 535 510 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11304.1 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 10763.8 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 M06-2X/6-31+G**
ABC
0.31577 0.13982 0.09691

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.972
O3 0.000 1.101 -0.021
O4 0.000 -1.101 -0.021
C5 0.000 0.665 -1.328
C6 0.000 -0.665 -1.328
H7 0.000 1.410 -2.104
H8 0.000 -1.410 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18901.36281.36282.21242.21243.21293.2129
O21.18902.27622.27623.36553.36554.31294.3129
O31.36282.27622.20181.37782.19682.10653.2630
O41.36282.27622.20182.19681.37783.26302.1065
C52.21243.36551.37782.19681.32961.07652.2156
C62.21243.36552.19681.37781.32962.21561.0765
H73.21294.31292.10653.26301.07652.21562.8204
H83.21294.31293.26302.10652.21561.07652.8204

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 107.661 C1 O4 C6 107.661
O2 C1 O3 126.114 O2 C1 O4 126.114
O3 C1 O4 107.772 O3 C5 C6 108.453
O3 C5 H7 117.722 O4 C6 C5 108.453
O4 C6 H8 117.722 C5 C6 H8 133.825
C6 C5 H7 133.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.765      
2 O -0.494      
3 O -0.361      
4 O -0.361      
5 C 0.022      
6 C 0.022      
7 H 0.203      
8 H 0.203      


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 -4.948 4.948
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.464 0.000 0.000
y 0.000 -33.020 0.000
z 0.000 0.000 -33.730
Traceless
 xyz
x -0.089 0.000 0.000
y 0.000 0.577 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.977
x2-y2-0.444
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.785 0.000 0.000
y 0.000 6.224 0.000
z 0.000 0.000 7.736


<r2> (average value of r2) Å2
<r2> 114.322
(<r2>)1/2 10.692