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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-340.462179
Energy at 298.15K 
HF Energy-339.371853
Nuclear repulsion energy230.542055
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 CCD/6-31G(2df,p)
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 3377 3199 0.36      
2 A1 2003 1898 640.62      
3 A1 1724 1633 2.19      
4 A1 1232 1167 161.20      
5 A1 1152 1091 18.76      
6 A1 940 890 27.68      
7 A1 762 721 3.68      
8 A2 830 787 0.00      
9 A2 580 549 0.00      
10 B1 826 782 9.50      
11 B1 748 709 71.24      
12 B1 242 229 1.13      
13 B2 3349 3172 10.59      
14 B2 1410 1336 39.42      
15 B2 1143 1083 120.88      
16 B2 1117 1058 0.77      
17 B2 924 875 2.37      
18 B2 545 516 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 11451.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 10846.4 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 CCD/6-31G(2df,p)
ABC
0.31532 0.14131 0.09758

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
O2 0.000 0.000 1.959
O3 0.000 1.103 -0.016
O4 0.000 -1.103 -0.016
C5 0.000 0.663 -1.323
C6 0.000 -0.663 -1.323
H7 0.000 1.407 -2.097
H8 0.000 -1.407 -2.097

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18151.35861.35862.20242.20243.20023.2002
O21.18152.26202.26203.34813.34814.29294.2929
O31.35862.26202.20591.37892.19712.10303.2605
O41.35862.26202.20592.19711.37893.26052.1030
C52.20243.34811.37892.19711.32641.07362.2104
C62.20243.34812.19711.37891.32642.21041.0736
H73.20024.29292.10303.26051.07362.21042.8146
H83.20024.29293.26052.10302.21041.07362.8146

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 107.131 C1 O4 C6 107.131
O2 C1 O3 125.727 O2 C1 O4 125.727
O3 C1 O4 108.546 O3 C5 C6 108.596
O3 C5 H7 117.530 O4 C6 C5 108.596
O4 C6 H8 117.530 C5 C6 H8 133.874
C6 C5 H7 133.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability