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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-340.496789
Energy at 298.15K 
HF Energy-339.414247
Nuclear repulsion energy229.375022
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/6-311G*
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 3360 3182 0.00      
2 A1 1938 1836 594.43      
3 A1 1660 1572 2.20      
4 A1 1215 1151 168.09      
5 A1 1135 1075 9.94      
6 A1 905 857 36.30      
7 A1 742 703 1.96      
8 A2 775 734 0.00      
9 A2 570 540 0.00      
10 B1 782 740 2.73      
11 B1 707 669 91.12      
12 B1 240 227 1.41      
13 B2 3335 3159 9.40      
14 B2 1384 1311 30.52      
15 B2 1123 1063 71.16      
16 B2 1058 1002 72.13      
17 B2 909 861 0.04      
18 B2 533 504 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11184.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10592.5 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=FULL/6-311G*
ABC
0.31152 0.13989 0.09654

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.972
O3 0.000 1.109 -0.022
O4 0.000 -1.109 -0.022
C5 0.000 0.668 -1.326
C6 0.000 -0.668 -1.326
H7 0.000 1.413 -2.104
H8 0.000 -1.413 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18971.37041.37042.21212.21213.21353.2135
O21.18972.28212.28213.36553.36554.31394.3139
O31.37042.28212.21861.37662.20482.10373.2703
O41.37042.28212.21862.20481.37663.27032.1037
C52.21213.36551.37662.20481.33691.07652.2218
C62.21213.36552.20481.37661.33692.22181.0765
H73.21354.31392.10373.27031.07652.22182.8258
H83.21354.31393.27032.10372.22181.07652.8258

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 107.276 C1 O4 C6 107.276
O2 C1 O3 125.954 O2 C1 O4 125.954
O3 C1 O4 108.092 O3 C5 C6 108.678
O3 C5 H7 117.566 O4 C6 C5 108.678
O4 C6 H8 117.566 C5 C6 H8 133.755
C6 C5 H7 133.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability