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

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-341.213751
Energy at 298.15K 
HF Energy-341.213751
Nuclear repulsion energy230.931258
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/cc-pVQZ
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 3344 3344 0.35      
2 A1 1951 1951 719.67      
3 A1 1707 1707 4.49      
4 A1 1221 1221 157.59      
5 A1 1153 1153 26.45      
6 A1 930 930 31.66      
7 A1 756 756 3.72      
8 A2 875 875 0.00      
9 A2 593 593 0.00      
10 B1 807 807 1.41      
11 B1 746 746 88.03      
12 B1 246 246 0.46      
13 B2 3319 3319 9.95      
14 B2 1402 1402 29.96      
15 B2 1132 1132 117.11      
16 B2 1070 1070 14.41      
17 B2 914 914 1.19      
18 B2 536 536 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11350.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11350.2 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/cc-pVQZ
ABC
0.31793 0.14124 0.09779

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.961
O3 0.000 1.099 -0.020
O4 0.000 -1.099 -0.020
C5 0.000 0.661 -1.321
C6 0.000 -0.661 -1.321
H7 0.000 1.399 -2.098
H8 0.000 -1.399 -2.098

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18111.35911.35912.20212.20213.20013.2001
O21.18112.26542.26543.34753.34754.29344.2934
O31.35912.26542.19711.37232.18762.09943.2491
O41.35912.26542.19712.18761.37233.24912.0994
C52.20213.34751.37232.18761.32101.07242.2017
C62.20213.34752.18761.37231.32102.20171.0724
H73.20014.29342.09943.24911.07242.20172.7988
H83.20014.29343.24912.09942.20171.07242.7988

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 107.456 C1 O4 C6 107.456
O2 C1 O3 126.070 O2 C1 O4 126.070
O3 C1 O4 107.860 O3 C5 C6 108.614
O3 C5 H7 117.835 O4 C6 C5 108.614
O4 C6 H8 117.835 C5 C6 H8 133.551
C6 C5 H7 133.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.503      
2 O -0.326      
3 O -0.283      
4 O -0.283      
5 C 0.037      
6 C 0.037      
7 H 0.157      
8 H 0.157      


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 -4.627 4.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.833 0.000 0.000
y 0.000 -32.196 0.000
z 0.000 0.000 -33.535
Traceless
 xyz
x 0.033 0.000 0.000
y 0.000 0.988 0.000
z 0.000 0.000 -1.020
Polar
3z2-r2-2.041
x2-y2-0.637
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.923 0.000 0.000
y 0.000 6.278 0.000
z 0.000 0.000 7.768


<r2> (average value of r2) Å2
<r2> 113.136
(<r2>)1/2 10.637