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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-340.355951
Energy at 298.15K 
HF Energy-339.356439
Nuclear repulsion energy227.325148
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 MP4=FULL/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 3344 3227        
2 A1 1905 1838        
3 A1 1654 1596        
4 A1 1183 1142        
5 A1 1108 1069        
6 A1 870 839        
7 A1 727 702        
8 A2 778 751        
9 A2 563 544        
10 B1 765 738        
11 B1 700 676        
12 B1 237 228        
13 B2 3318 3202        
14 B2 1362 1314        
15 B2 1096 1057        
16 B2 1034 998        
17 B2 890 859        
18 B2 518 500        

Unscaled Zero Point Vibrational Energy (zpe) 11025.0 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 10640.2 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 MP4=FULL/cc-pVDZ
ABC
0.30462 0.13782 0.09489

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.987
O3 0.000 1.123 -0.022
O4 0.000 -1.123 -0.022
C5 0.000 0.675 -1.335
C6 0.000 -0.675 -1.335
H7 0.000 1.423 -2.124
H8 0.000 -1.423 -2.124

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20011.38391.38392.22742.22743.24073.2407
O21.20012.30162.30163.39063.39064.35094.3509
O31.38392.30162.24551.38782.22652.12383.3017
O41.38392.30162.24552.22651.38783.30172.1238
C52.22743.39061.38782.22651.34991.08722.2414
C62.22743.39062.22651.38781.34992.24141.0872
H73.24074.35092.12383.30171.08722.24142.8460
H83.24074.35093.30172.12382.24141.08722.8460

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 106.952 C1 O4 C6 106.952
O2 C1 O3 125.776 O2 C1 O4 125.776
O3 C1 O4 108.448 O3 C5 C6 108.824
O3 C5 H7 117.696 O4 C6 C5 108.824
O4 C6 H8 117.696 C5 C6 H8 133.480
C6 C5 H7 133.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability