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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-339.794961
Energy at 298.15K 
HF Energy-339.137987
Nuclear repulsion energy221.582600
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
4/u)
Dep P Dep U
1 A1 3374 3206 0.81      
2 A1 1789 1699 444.28      
3 A1 1608 1527 0.02      
4 A1 1176 1117 48.12      
5 A1 1028 976 106.61      
6 A1 795 756 50.17      
7 A1 705 669 1.45      
8 A2 765 727 0.00      
9 A2 531 505 0.00      
10 B1 729 693 23.51      
11 B1 657 624 81.25      
12 B1 230 218 4.52      
13 B2 3346 3179 7.56      
14 B2 1330 1263 1.94      
15 B2 1015 964 43.51      
16 B2 929 883 89.69      
17 B2 829 788 22.25      
18 B2 490 465 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 10662.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 10130.0 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
0.29415 0.12922 0.08978

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 0.825
O2 0.000 0.000 2.050
O3 0.000 1.149 -0.028
O4 0.000 -1.149 -0.028
C5 0.000 0.675 -1.382
C6 0.000 -0.675 -1.382
H7 0.000 1.426 -2.156
H8 0.000 -1.426 -2.156

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.22471.43171.43172.30892.30893.30493.3049
O21.22472.37502.37503.49843.49844.44134.4413
O31.43172.37502.29891.43492.27242.14583.3406
O41.43172.37502.29892.27241.43493.34062.1458
C52.30893.49841.43492.27241.35071.07782.2390
C62.30893.49842.27241.43491.35072.23901.0778
H73.30494.44132.14583.34061.07782.23902.8515
H83.30494.44133.34062.14582.23901.07782.8515

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 107.304 C1 O4 C6 107.304
O2 C1 O3 126.598 O2 C1 O4 126.598
O3 C1 O4 106.804 O3 C5 C6 109.294
O3 C5 H7 116.579 O4 C6 C5 109.294
O4 C6 H8 116.579 C5 C6 H8 134.126
C6 C5 H7 134.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability