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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*
 hartrees
Energy at 0K-340.918032
Energy at 298.15K 
HF Energy-340.918032
Nuclear repulsion energy230.468961
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/6-311G*
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 3343 3208 0.12      
2 A1 1969 1890 666.69      
3 A1 1699 1630 2.60      
4 A1 1210 1161 165.67      
5 A1 1138 1092 6.71      
6 A1 922 885 26.98      
7 A1 752 722 3.45      
8 A2 821 788 0.00      
9 A2 585 562 0.00      
10 B1 793 761 2.94      
11 B1 719 690 92.25      
12 B1 245 235 0.89      
13 B2 3317 3183 6.63      
14 B2 1383 1327 42.05      
15 B2 1119 1074 105.71      
16 B2 1052 1009 31.74      
17 B2 915 878 0.13      
18 B2 536 514 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11259.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10804.3 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/6-311G*
ABC
0.31584 0.14087 0.09742

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

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 1.102 -0.021
O4 0.000 -1.102 -0.021
C5 0.000 0.663 -1.322
C6 0.000 -0.663 -1.322
H7 0.000 1.410 -2.097
H8 0.000 -1.410 -2.097

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18241.36331.36332.20582.20583.20533.2053
O21.18242.27062.27063.35243.35244.29884.2988
O31.36332.27062.20321.37272.19222.09833.2579
O41.36332.27062.20322.19221.37273.25792.0983
C52.20583.35241.37272.19221.32591.07602.2126
C62.20583.35242.19221.37271.32592.21261.0760
H73.20534.29882.09833.25791.07602.21262.8191
H83.20534.29883.25792.09832.21261.07602.8191

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 107.457 C1 O4 C6 107.457
O2 C1 O3 126.093 O2 C1 O4 126.093
O3 C1 O4 107.814 O3 C5 C6 108.636
O3 C5 H7 117.430 O4 C6 C5 108.636
O4 C6 H8 117.430 C5 C6 H8 133.934
C6 C5 H7 133.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.499      
2 O -0.320      
3 O -0.252      
4 O -0.252      
5 C -0.092      
6 C -0.092      
7 H 0.254      
8 H 0.254      


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 -4.610 4.610
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.904 0.000 0.000
y 0.000 -32.355 0.000
z 0.000 0.000 -33.002
Traceless
 xyz
x -0.225 0.000 0.000
y 0.000 0.598 0.000
z 0.000 0.000 -0.373
Polar
3z2-r2-0.745
x2-y2-0.549
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.933 0.000 0.000
y 0.000 5.504 0.000
z 0.000 0.000 7.031


<r2> (average value of r2) Å2
<r2> 113.428
(<r2>)1/2 10.650