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

using model chemistry: MP3=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-340.696401
Energy at 298.15K 
HF Energy-339.466683
Nuclear repulsion energy231.480568
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=FULL/cc-pVTZ
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 3398 3169 0.37      
2 A1 2008 1873 723.56      
3 A1 1733 1617 3.86      
4 A1 1244 1160 174.98      
5 A1 1162 1084 21.17      
6 A1 951 887 31.43      
7 A1 770 718 4.70      
8 A2 870 811 0.00      
9 A2 591 551 0.00      
10 B1 831 775 6.93      
11 B1 761 710 82.35      
12 B1 246 229 0.83      
13 B2 3365 3138 10.65      
14 B2 1428 1332 41.91      
15 B2 1159 1081 132.25      
16 B2 1123 1048 0.56      
17 B2 931 869 2.10      
18 B2 556 518 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11563.3 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 10783.9 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 MP3=FULL/cc-pVTZ
ABC
0.31852 0.14227 0.09834

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.775
O2 0.000 0.000 1.952
O3 0.000 1.098 -0.016
O4 0.000 -1.098 -0.016
C5 0.000 0.661 -1.319
C6 0.000 -0.661 -1.319
H7 0.000 1.392 -2.093
H8 0.000 -1.392 -2.093

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17671.35291.35292.19532.19533.18773.1877
O21.17672.25302.25303.33633.33634.27724.2772
O31.35292.25302.19541.37412.18832.09763.2423
O41.35292.25302.19542.18831.37413.24232.0976
C52.19533.33631.37412.18831.32131.06512.1939
C62.19533.33632.18831.37411.32132.19391.0651
H73.18774.27722.09763.24231.06512.19392.7842
H83.18774.27723.24232.09762.19391.06512.7842

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 107.223 C1 O4 C6 107.223
O2 C1 O3 125.769 O2 C1 O4 125.769
O3 C1 O4 108.463 O3 C5 C6 108.546
O3 C5 H7 118.076 O4 C6 C5 108.546
O4 C6 H8 118.076 C5 C6 H8 133.378
C6 C5 H7 133.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability