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

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-340.353251
Energy at 298.15K 
HF Energy-339.379777
Nuclear repulsion energy227.245031
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 MP2/aug-cc-pVDZ
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 3363 3225 0.57      
2 A1 1869 1793 659.96      
3 A1 1642 1575 5.11      
4 A1 1179 1131 142.20      
5 A1 1106 1060 35.25      
6 A1 875 839 45.17      
7 A1 728 698 2.12      
8 A2 776 745 0.00      
9 A2 566 543 0.00      
10 B1 767 736 1.45      
11 B1 702 674 86.46      
12 B1 241 231 0.73      
13 B2 3337 3200 11.17      
14 B2 1348 1293 22.25      
15 B2 1089 1044 70.11      
16 B2 1032 990 66.72      
17 B2 885 849 0.00      
18 B2 515 494 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11010.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10558.9 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 MP2/aug-cc-pVDZ
ABC
0.30628 0.13716 0.09473

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.789
O2 0.000 0.000 1.992
O3 0.000 1.119 -0.022
O4 0.000 -1.119 -0.022
C5 0.000 0.674 -1.339
C6 0.000 -0.674 -1.339
H7 0.000 1.420 -2.126
H8 0.000 -1.420 -2.126

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20251.38221.38222.23292.23293.24273.2427
O21.20252.30382.30383.39873.39874.35564.3556
O31.38222.30382.23831.39072.22522.12533.2978
O41.38222.30382.23832.22521.39073.29782.1253
C52.23293.39871.39072.22521.34821.08412.2372
C62.23293.39872.22521.39071.34822.23721.0841
H73.24274.35562.12533.29781.08412.23722.8408
H83.24274.35563.29782.12532.23721.08412.8408

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 107.272 C1 O4 C6 107.272
O2 C1 O3 125.936 O2 C1 O4 125.936
O3 C1 O4 108.127 O3 C5 C6 108.664
O3 C5 H7 117.833 O4 C6 C5 108.664
O4 C6 H8 117.833 C5 C6 H8 133.503
C6 C5 H7 133.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability