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

using model chemistry: TPSSh/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-311+G(3df,2p)
 hartrees
Energy at 0K-341.305307
Energy at 298.15K 
HF Energy-341.305307
Nuclear repulsion energy229.377499
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 TPSSh/6-311+G(3df,2p)
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 3310 3310 0.22      
2 A1 1898 1898 677.10      
3 A1 1662 1662 4.94      
4 A1 1186 1186 117.28      
5 A1 1117 1117 46.60      
6 A1 892 892 34.73      
7 A1 734 734 3.43      
8 A2 828 828 0.00      
9 A2 577 577 0.00      
10 B1 771 771 0.22      
11 B1 718 718 88.28      
12 B1 242 242 0.48      
13 B2 3285 3285 7.86      
14 B2 1366 1366 23.52      
15 B2 1095 1095 98.35      
16 B2 1011 1011 33.37      
17 B2 887 887 0.00      
18 B2 519 519 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11048.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11048.5 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 TPSSh/6-311+G(3df,2p)
ABC
0.31327 0.13939 0.09647

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.974
O3 0.000 1.108 -0.022
O4 0.000 -1.108 -0.022
C5 0.000 0.664 -1.330
C6 0.000 -0.664 -1.330
H7 0.000 1.408 -2.104
H8 0.000 -1.408 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18821.37101.37102.21762.21763.21483.2148
O21.18822.28292.28293.37013.37014.31454.3145
O31.37102.28292.21511.38122.20182.10353.2656
O41.37102.28292.21512.20181.38123.26562.1035
C52.21763.37011.38122.20181.32741.07402.2119
C62.21763.37012.20181.38121.32742.21191.0740
H73.21484.31452.10353.26561.07402.21192.8167
H83.21484.31453.26562.10352.21191.07402.8167

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 107.367 C1 O4 C6 107.367
O2 C1 O3 126.112 O2 C1 O4 126.112
O3 C1 O4 107.775 O3 C5 C6 108.746
O3 C5 H7 117.360 O4 C6 C5 108.746
O4 C6 H8 117.360 C5 C6 H8 133.894
C6 C5 H7 133.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.383      
2 O -0.802      
3 O -0.637      
4 O -0.637      
5 C 0.220      
6 C 0.220      
7 H 0.126      
8 H 0.126      


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 -4.567 4.567
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.342 0.000 0.000
y 0.000 6.617 0.000
z 0.000 0.000 8.406


<r2> (average value of r2) Å2
<r2> 114.546
(<r2>)1/2 10.703