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

using model chemistry: MP2=FULL/daug-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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-340.376834
Energy at 298.15K 
HF Energy-339.382515
Nuclear repulsion energy227.510931
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/daug-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 3367 3367 0.58      
2 A1 1874 1874 662.71      
3 A1 1644 1644 5.32      
4 A1 1183 1183 142.98      
5 A1 1108 1108 35.11      
6 A1 878 878 45.16      
7 A1 730 730 2.22      
8 A2 799 799 0.00      
9 A2 570 570 0.00      
10 B1 771 771 0.57      
11 B1 711 711 84.66      
12 B1 242 242 0.72      
13 B2 3341 3341 11.18      
14 B2 1351 1351 22.79      
15 B2 1090 1090 68.71      
16 B2 1034 1034 66.92      
17 B2 889 889 0.00      
18 B2 518 518 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11049.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11049.4 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/daug-cc-pVDZ
ABC
0.30699 0.13748 0.09495

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.990
O3 0.000 1.118 -0.022
O4 0.000 -1.118 -0.022
C5 0.000 0.674 -1.338
C6 0.000 -0.674 -1.338
H7 0.000 1.418 -2.123
H8 0.000 -1.418 -2.123

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20151.38051.38052.23012.23013.23833.2383
O21.20152.30142.30143.39493.39494.35044.3504
O31.38052.30142.23561.38872.22272.12253.2933
O41.38052.30142.23562.22271.38873.29332.1225
C52.23013.39491.38872.22271.34711.08222.2342
C62.23013.39492.22271.38871.34712.23421.0822
H73.23834.35042.12253.29331.08222.23422.8362
H83.23834.35043.29332.12252.23421.08222.8362

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 107.277 C1 O4 C6 107.277
O2 C1 O3 125.934 O2 C1 O4 125.934
O3 C1 O4 108.132 O3 C5 C6 108.657
O3 C5 H7 117.873 O4 C6 C5 108.657
O4 C6 H8 117.873 C5 C6 H8 133.471
C6 C5 H7 133.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability