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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-340.275995
Energy at 298.15K 
HF Energy-339.336389
Nuclear repulsion energy228.456184
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/6-31G**
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 3413 3189 0.16      
2 A1 1942 1814 549.47      
3 A1 1686 1575 1.74      
4 A1 1219 1139 134.82      
5 A1 1144 1069 26.82      
6 A1 902 843 36.29      
7 A1 739 690 1.53      
8 A2 780 728 0.00      
9 A2 560 523 0.00      
10 B1 771 721 0.60      
11 B1 712 666 81.93      
12 B1 245 229 1.40      
13 B2 3388 3166 8.53      
14 B2 1399 1308 23.82      
15 B2 1122 1049 62.50      
16 B2 1072 1002 78.97      
17 B2 905 845 0.72      
18 B2 522 488 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11260.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10521.6 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/6-31G**
ABC
0.31044 0.13828 0.09567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.986
O3 0.000 1.113 -0.024
O4 0.000 -1.113 -0.024
C5 0.000 0.668 -1.333
C6 0.000 -0.668 -1.333
H7 0.000 1.408 -2.109
H8 0.000 -1.408 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19961.37631.37632.22192.22193.21893.2189
O21.19962.29722.29723.38533.38534.32964.3296
O31.37632.29722.22521.38252.20992.10543.2708
O41.37632.29722.22522.20991.38253.27082.1054
C52.22193.38531.38252.20991.33581.07192.2159
C62.22193.38532.20991.38251.33582.21591.0719
H73.21894.32962.10543.27081.07192.21592.8157
H83.21894.32963.27082.10542.21591.07192.8157

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 107.295 C1 O4 C6 107.295
O2 C1 O3 126.060 O2 C1 O4 126.060
O3 C1 O4 107.880 O3 C5 C6 108.765
O3 C5 H7 117.579 O4 C6 C5 108.765
O4 C6 H8 117.579 C5 C6 H8 133.656
C6 C5 H7 133.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability