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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-340.801445
Energy at 298.15K 
HF Energy-339.477764
Nuclear repulsion energy229.317183
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 QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3334 3334        
2 A1 1914 1914        
3 A1 1667 1667        
4 A1 1199 1199        
5 A1 1123 1123        
6 A1 894 894        
7 A1 741 741        
8 A2 819 819        
9 A2 572 572        
10 B1 784 784        
11 B1 720 720        
12 B1 236 236        
13 B2 3309 3309        
14 B2 1376 1376        
15 B2 1104 1104        
16 B2 1061 1061        
17 B2 899 899        
18 B2 528 528        

Unscaled Zero Point Vibrational Energy (zpe) 11139.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11139.5 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 QCISD(T)=FULL/Def2TZVPP
ABC
0.31168 0.13979 0.09651

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.970
O3 0.000 1.111 -0.019
O4 0.000 -1.111 -0.019
C5 0.000 0.666 -1.329
C6 0.000 -0.666 -1.329
H7 0.000 1.405 -2.105
H8 0.000 -1.405 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18741.37001.37002.21462.21463.21103.2110
O21.18742.27842.27843.36603.36604.31024.3102
O31.37002.27842.22161.38382.20752.10633.2676
O41.37002.27842.22162.20751.38383.26762.1063
C52.21463.36601.38382.20751.33151.07102.2108
C62.21463.36602.20751.38381.33152.21081.0710
H73.21104.31022.10633.26761.07102.21082.8091
H83.21104.31023.26762.10632.21081.07102.8091

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 107.064 C1 O4 C6 107.064
O2 C1 O3 125.823 O2 C1 O4 125.823
O3 C1 O4 108.353 O3 C5 C6 108.760
O3 C5 H7 117.627 O4 C6 C5 108.760
O4 C6 H8 117.627 C5 C6 H8 133.614
C6 C5 H7 133.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability