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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-335.217817
Energy at 298.15K 
HF Energy-334.876829
Nuclear repulsion energy220.653268
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=FULL/STO-3G
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 3591 3192 11.20      
2 A1 1906 1695 160.56      
3 A1 1702 1513 0.80      
4 A1 1244 1106 62.97      
5 A1 1177 1047 3.45      
6 A1 874 777 29.05      
7 A1 714 635 0.29      
8 A2 881 783 0.00      
9 A2 549 488 0.00      
10 B1 761 676 15.14      
11 B1 640 569 19.16      
12 B1 236 210 0.33      
13 B2 3561 3165 26.36      
14 B2 1482 1317 6.43      
15 B2 1166 1036 2.22      
16 B2 1103 980 61.27      
17 B2 928 825 0.82      
18 B2 484 430 1.51      

Unscaled Zero Point Vibrational Energy (zpe) 11499.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 10222.2 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=FULL/STO-3G
ABC
0.28110 0.13142 0.08955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.800
O2 0.000 0.000 2.045
O3 0.000 1.184 -0.031
O4 0.000 -1.184 -0.031
C5 0.000 0.680 -1.359
C6 0.000 -0.680 -1.359
H7 0.000 1.407 -2.180
H8 0.000 -1.407 -2.180

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.24551.44661.44662.26292.26293.29553.2955
O21.24552.39012.39013.47113.47114.45364.4536
O31.44662.39012.36891.42042.28902.16113.3667
O41.44662.39012.36892.28901.42043.36672.1611
C52.26293.47111.42042.28901.36021.09702.2428
C62.26293.47112.28901.42041.36022.24281.0970
H73.29554.45362.16113.36671.09702.24282.8134
H83.29554.45363.36672.16112.24281.09702.8134

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 104.238 C1 O4 C6 104.238
O2 C1 O3 125.037 O2 C1 O4 125.037
O3 C1 O4 109.925 O3 C5 C6 110.799
O3 C5 H7 117.719 O4 C6 C5 110.799
O4 C6 H8 117.719 C5 C6 H8 131.482
C6 C5 H7 131.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability