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

using model chemistry: MP3/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-340.637031
Energy at 298.15K 
HF Energy-339.471061
Nuclear repulsion energy230.634510
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 MP3/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVTZ
ABC
0.31640 0.14118 0.09762

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.959
O3 0.000 1.101 -0.016
O4 0.000 -1.101 -0.016
C5 0.000 0.663 -1.324
C6 0.000 -0.663 -1.324
H7 0.000 1.402 -2.100
H8 0.000 -1.402 -2.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18101.35721.35722.20412.20413.20073.2007
O21.18102.26092.26093.34923.34924.29374.2937
O31.35722.26092.20171.37952.19612.10543.2564
O41.35722.26092.20172.19611.37953.25642.1054
C52.20413.34921.37952.19611.32621.07092.2055
C62.20413.34922.19611.37951.32622.20551.0709
H73.20074.29372.10543.25641.07092.20552.8030
H83.20074.29373.25642.10542.20551.07092.8030

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 107.293 C1 O4 C6 107.293
O2 C1 O3 125.794 O2 C1 O4 125.794
O3 C1 O4 108.412 O3 C5 C6 108.502
O3 C5 H7 117.906 O4 C6 C5 108.502
O4 C6 H8 117.906 C5 C6 H8 133.593
C6 C5 H7 133.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability