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

using model chemistry: B97D3/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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-341.097280
Energy at 298.15K 
HF Energy-341.097280
Nuclear repulsion energy228.074738
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 B97D3/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 3262 3217 0.10      
2 A1 1880 1853 591.98      
3 A1 1624 1601 3.19      
4 A1 1152 1135 97.04      
5 A1 1084 1069 49.06      
6 A1 856 844 35.87      
7 A1 729 718 3.47      
8 A2 787 776 0.00      
9 A2 569 561 0.00      
10 B1 748 738 0.11      
11 B1 682 673 78.59      
12 B1 240 236 0.63      
13 B2 3238 3192 4.44      
14 B2 1327 1308 19.55      
15 B2 1064 1049 88.37      
16 B2 959 946 37.56      
17 B2 856 844 2.43      
18 B2 507 500 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 10780.8 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 10629.9 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 B97D3/cc-pVTZ
ABC
0.30903 0.13793 0.09537

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.794
O2 0.000 0.000 1.985
O3 0.000 1.117 -0.024
O4 0.000 -1.117 -0.024
C5 0.000 0.667 -1.336
C6 0.000 -0.667 -1.336
H7 0.000 1.410 -2.115
H8 0.000 -1.410 -2.115

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19131.38381.38382.23112.23113.23253.2325
O21.19132.29822.29823.38673.38674.33574.3357
O31.38382.29822.23321.38682.21362.11193.2796
O41.38382.29822.23322.21361.38683.27962.1119
C52.23113.38671.38682.21361.33301.07712.2177
C62.23113.38672.21361.38681.33302.21771.0771
H73.23254.33572.11193.27961.07712.21772.8193
H83.23254.33573.27962.11192.21771.07712.8193

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 107.270 C1 O4 C6 107.270
O2 C1 O3 126.207 O2 C1 O4 126.207
O3 C1 O4 107.585 O3 C5 C6 108.937
O3 C5 H7 117.437 O4 C6 C5 108.937
O4 C6 H8 117.437 C5 C6 H8 133.626
C6 C5 H7 133.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.291      
2 O -0.247      
3 O -0.146      
4 O -0.146      
5 C -0.008      
6 C -0.008      
7 H 0.132      
8 H 0.132      


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 -4.334 4.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.852 0.000 0.000
y 0.000 -32.247 0.000
z 0.000 0.000 -33.167
Traceless
 xyz
x -0.145 0.000 0.000
y 0.000 0.762 0.000
z 0.000 0.000 -0.617
Polar
3z2-r2-1.235
x2-y2-0.605
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.589 0.000 0.000
y 0.000 6.203 0.000
z 0.000 0.000 7.995


<r2> (average value of r2) Å2
<r2> 115.372
(<r2>)1/2 10.741