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

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-336.349496
Energy at 298.15K 
HF Energy-336.349496
Nuclear repulsion energy221.557323
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 HSEh1PBE/STO-3G
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 3574 3156 22.84      
2 A1 1994 1761 188.43      
3 A1 1775 1568 0.14      
4 A1 1236 1092 60.31      
5 A1 1175 1037 0.66      
6 A1 881 778 19.36      
7 A1 709 626 0.81      
8 A2 887 783 0.00      
9 A2 554 489 0.00      
10 B1 762 673 24.49      
11 B1 638 564 18.76      
12 B1 239 212 0.24      
13 B2 3536 3123 51.25      
14 B2 1456 1286 3.75      
15 B2 1137 1004 4.46      
16 B2 1077 951 51.35      
17 B2 918 810 0.73      
18 B2 478 422 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 11513.2 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 10167.3 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 HSEh1PBE/STO-3G
ABC
0.28502 0.13191 0.09018

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.805
O2 0.000 0.000 2.040
O3 0.000 1.177 -0.033
O4 0.000 -1.177 -0.033
C5 0.000 0.672 -1.356
C6 0.000 -0.672 -1.356
H7 0.000 1.401 -2.172
H8 0.000 -1.401 -2.172

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.23461.44521.44522.26342.26343.28983.2898
O21.23462.38382.38383.46183.46184.43824.4382
O31.44522.38382.35471.41622.27422.15033.3495
O41.44522.38382.35472.27421.41623.34952.1503
C52.26343.46181.41622.27421.34461.09342.2275
C62.26343.46182.27421.41621.34462.22751.0934
H73.28984.43822.15033.34951.09342.22752.8010
H83.28984.43823.34952.15032.22751.09342.8010

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 104.553 C1 O4 C6 104.553
O2 C1 O3 125.447 O2 C1 O4 125.447
O3 C1 O4 109.106 O3 C5 C6 110.894
O3 C5 H7 117.343 O4 C6 C5 110.894
O4 C6 H8 117.343 C5 C6 H8 131.763
C6 C5 H7 131.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.284      
2 O -0.193      
3 O -0.137      
4 O -0.137      
5 C -0.026      
6 C -0.026      
7 H 0.117      
8 H 0.117      


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 -2.967 2.967
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.615 0.000 0.000
y 0.000 -30.429 0.000
z 0.000 0.000 -30.283
Traceless
 xyz
x 0.740 0.000 0.000
y 0.000 -0.480 0.000
z 0.000 0.000 -0.261
Polar
3z2-r2-0.522
x2-y20.813
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.797 0.000 0.000
y 0.000 3.431 0.000
z 0.000 0.000 5.376


<r2> (average value of r2) Å2
<r2> 119.024
(<r2>)1/2 10.910