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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-340.886226
Energy at 298.15K 
HF Energy-340.886226
Nuclear repulsion energy229.713812
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/daug-cc-pVDZ
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 3348 3348 0.63      
2 A1 1932 1932 713.22      
3 A1 1695 1695 5.83      
4 A1 1201 1201 158.97      
5 A1 1126 1126 10.46      
6 A1 917 917 32.02      
7 A1 748 748 3.67      
8 A2 834 834 0.00      
9 A2 586 586 0.00      
10 B1 788 788 0.87      
11 B1 725 725 89.54      
12 B1 248 248 0.43      
13 B2 3321 3321 11.20      
14 B2 1368 1368 33.67      
15 B2 1110 1110 98.97      
16 B2 1061 1061 23.24      
17 B2 909 909 0.61      
18 B2 526 526 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11221.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11221.4 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/daug-cc-pVDZ
ABC
0.31409 0.13990 0.09679

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVDZ

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 1.972
O3 0.000 1.104 -0.021
O4 0.000 -1.104 -0.021
C5 0.000 0.666 -1.326
C6 0.000 -0.666 -1.326
H7 0.000 1.410 -2.110
H8 0.000 -1.410 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19011.36521.36522.21042.21043.21673.2167
O21.19012.27822.27823.36433.36434.31804.3180
O31.36522.27822.20891.37692.19952.11093.2688
O41.36522.27822.20892.19951.37693.26882.1109
C52.21043.36431.37692.19951.33181.08062.2188
C62.21043.36432.19951.37691.33182.21881.0806
H73.21674.31802.11093.26881.08062.21882.8200
H83.21674.31803.26882.11092.21881.08062.8200

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 107.429 C1 O4 C6 107.429
O2 C1 O3 126.003 O2 C1 O4 126.003
O3 C1 O4 107.995 O3 C5 C6 108.574
O3 C5 H7 117.905 O4 C6 C5 108.574
O4 C6 H8 117.905 C5 C6 H8 133.521
C6 C5 H7 133.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.463      
2 O -1.089      
3 O -0.413      
4 O -0.413      
5 C 1.510      
6 C 1.510      
7 H -0.784      
8 H -0.784      


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 -4.635 4.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.315 0.000 0.000
y 0.000 -32.479 0.000
z 0.000 0.000 -33.927
Traceless
 xyz
x -0.112 0.000 0.000
y 0.000 1.141 0.000
z 0.000 0.000 -1.030
Polar
3z2-r2-2.059
x2-y2-0.835
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.413 0.000 0.000
y 0.000 6.659 0.000
z 0.000 0.000 8.387


<r2> (average value of r2) Å2
<r2> 114.352
(<r2>)1/2 10.694