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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-339.829934
Energy at 298.15K 
HF Energy-339.195480
Nuclear repulsion energy220.154605
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/SDD
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 3364 3247 0.01      
2 A1 1743 1682 542.80      
3 A1 1563 1509 0.40      
4 A1 1148 1108 79.18      
5 A1 1011 976 98.94      
6 A1 767 741 53.41      
7 A1 687 664 0.18      
8 A2 766 740 0.00      
9 A2 536 518 0.00      
10 B1 720 695 39.70      
11 B1 665 642 81.52      
12 B1 233 225 5.05      
13 B2 3327 3211 8.07      
14 B2 1295 1250 3.21      
15 B2 996 961 32.18      
16 B2 904 872 86.42      
17 B2 798 771 52.93      
18 B2 468 452 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 10494.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 10130.5 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/SDD
ABC
0.29067 0.12739 0.08857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.835
O2 0.000 0.000 2.064
O3 0.000 1.154 -0.030
O4 0.000 -1.154 -0.030
C5 0.000 0.683 -1.393
C6 0.000 -0.683 -1.393
H7 0.000 1.439 -2.165
H8 0.000 -1.439 -2.165

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.22961.44201.44202.32972.32973.32723.3272
O21.22962.39102.39103.52383.52384.46764.4676
O31.44202.39102.30871.44242.28772.15453.3596
O41.44202.39102.30872.28771.44243.35962.1545
C52.32973.52381.44242.28771.36581.08102.2582
C62.32973.52382.28771.44241.36582.25821.0810
H73.32724.46762.15453.35961.08102.25822.8782
H83.32724.46763.35962.15452.25821.08102.8782

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 107.741 C1 O4 C6 107.741
O2 C1 O3 126.820 O2 C1 O4 126.820
O3 C1 O4 106.360 O3 C5 C6 109.079
O3 C5 H7 116.532 O4 C6 C5 109.079
O4 C6 H8 116.532 C5 C6 H8 134.389
C6 C5 H7 134.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability