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

using model chemistry: wB97X-D/aug-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 wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-341.107653
Energy at 298.15K 
HF Energy-341.107653
Nuclear repulsion energy229.774127
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 wB97X-D/aug-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 3360 3216 0.37      
2 A1 1937 1855 733.74      
3 A1 1709 1636 5.56      
4 A1 1211 1159 162.67      
5 A1 1139 1091 16.78      
6 A1 925 886 31.73      
7 A1 751 719 3.72      
8 A2 846 810 0.00      
9 A2 587 562 0.00      
10 B1 796 762 1.80      
11 B1 734 703 93.12      
12 B1 247 236 0.45      
13 B2 3333 3191 10.15      
14 B2 1384 1325 33.13      
15 B2 1122 1075 116.35      
16 B2 1075 1029 11.06      
17 B2 913 874 1.18      
18 B2 528 505 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11298.3 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 10815.8 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 wB97X-D/aug-cc-pVDZ
ABC
0.31452 0.13992 0.09684

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.104 -0.020
O4 0.000 -1.104 -0.020
C5 0.000 0.665 -1.326
C6 0.000 -0.665 -1.326
H7 0.000 1.410 -2.109
H8 0.000 -1.410 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18991.36381.36382.21022.21023.21623.2162
O21.18992.27662.27663.36413.36414.31734.3173
O31.36382.27662.20741.37812.19912.11163.2689
O41.36382.27662.20742.19911.37813.26892.1116
C52.21023.36411.37812.19911.33041.08082.2184
C62.21023.36412.19911.37811.33042.21841.0808
H73.21624.31732.11163.26891.08082.21842.8210
H83.21624.31733.26892.11162.21841.08082.8210

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 107.424 C1 O4 C6 107.424
O2 C1 O3 125.977 O2 C1 O4 125.977
O3 C1 O4 108.047 O3 C5 C6 108.553
O3 C5 H7 117.850 O4 C6 C5 108.553
O4 C6 H8 117.850 C5 C6 H8 133.597
C6 C5 H7 133.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.705      
2 O -0.464      
3 O -0.466      
4 O -0.466      
5 C 0.663      
6 C 0.663      
7 H -0.317      
8 H -0.317      


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 -4.746 4.746
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.203 0.000 0.000
y 0.000 -32.452 0.000
z 0.000 0.000 -33.931
Traceless
 xyz
x -0.012 0.000 0.000
y 0.000 1.115 0.000
z 0.000 0.000 -1.103
Polar
3z2-r2-2.207
x2-y2-0.751
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.338 0.000 0.000
y 0.000 6.572 0.000
z 0.000 0.000 8.218


<r2> (average value of r2) Å2
<r2> 114.276
(<r2>)1/2 10.690