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

using model chemistry: M06-2X/daug-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 M06-2X/daug-cc-pVTZ
 hartrees
Energy at 0K-341.185251
Energy at 298.15K 
HF Energy-341.185251
Nuclear repulsion energy230.652433
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/daug-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 3302 3302 2.92      
2 A1 1966 1966 776.48      
3 A1 1699 1699 5.54      
4 A1 1217 1217 180.52      
5 A1 1138 1138 10.55      
6 A1 936 936 30.64      
7 A1 754 754 4.47      
8 A2 859 859 0.00      
9 A2 588 588 0.00      
10 B1 807 807 6.90      
11 B1 723 723 86.82      
12 B1 245 245 0.81      
13 B2 3275 3275 21.29      
14 B2 1389 1389 41.57      
15 B2 1124 1124 114.86      
16 B2 1088 1088 15.02      
17 B2 913 913 1.66      
18 B2 540 540 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11281.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11281.1 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/daug-cc-pVTZ
ABC
0.31778 0.14074 0.09754

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.964
O3 0.000 1.099 -0.019
O4 0.000 -1.099 -0.019
C5 0.000 0.661 -1.324
C6 0.000 -0.661 -1.324
H7 0.000 1.400 -2.101
H8 0.000 -1.400 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18171.35981.35982.20702.20703.20513.2051
O21.18172.26692.26693.35323.35324.29924.2992
O31.35982.26692.19751.37622.19042.10373.2524
O41.35982.26692.19752.19041.37623.25242.1037
C52.20703.35321.37622.19041.32141.07282.2024
C62.20703.35322.19041.37621.32142.20241.0728
H73.20514.29922.10373.25241.07282.20242.7998
H83.20514.29923.25242.10372.20241.07282.7998

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 107.538 C1 O4 C6 107.538
O2 C1 O3 126.098 O2 C1 O4 126.098
O3 C1 O4 107.805 O3 C5 C6 108.560
O3 C5 H7 117.884 O4 C6 C5 108.560
O4 C6 H8 117.884 C5 C6 H8 133.556
C6 C5 H7 133.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.554      
2 O -1.455      
3 O -0.658      
4 O -0.658      
5 C -0.286      
6 C -0.286      
7 H 0.894      
8 H 0.894      


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 -4.721 4.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.263 0.000 0.000
y 0.000 -32.646 0.000
z 0.000 0.000 -33.922
Traceless
 xyz
x 0.022 0.000 0.000
y 0.000 0.947 0.000
z 0.000 0.000 -0.968
Polar
3z2-r2-1.936
x2-y2-0.617
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.313 0.000 0.000
y 0.000 6.547 0.000
z 0.000 0.000 8.132


<r2> (average value of r2) Å2
<r2> 113.641
(<r2>)1/2 10.660