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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-339.823631
Energy at 298.15K 
HF Energy-339.194798
Nuclear repulsion energy220.149330
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/LANL2DZ
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 3365 3241 0.01      
2 A1 1743 1678 540.50      
3 A1 1564 1506 0.38      
4 A1 1148 1105 79.14      
5 A1 1012 975 98.48      
6 A1 768 739 53.15      
7 A1 688 662 0.17      
8 A2 767 739 0.00      
9 A2 537 517 0.00      
10 B1 720 694 39.61      
11 B1 666 641 82.11      
12 B1 233 224 5.06      
13 B2 3328 3205 7.86      
14 B2 1295 1247 3.18      
15 B2 997 960 31.71      
16 B2 904 871 87.12      
17 B2 800 770 52.45      
18 B2 468 451 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 10499.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10112.3 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/LANL2DZ
ABC
0.29067 0.12738 0.08857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.834
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 -2.166
H8 0.000 -1.439 -2.166

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.22971.44191.44192.32982.32983.32743.3274
O21.22972.39092.39093.52393.52394.46794.4679
O31.44192.39092.30851.44242.28792.15483.3598
O41.44192.39092.30852.28791.44243.35982.1548
C52.32983.52391.44242.28791.36621.08112.2586
C62.32983.52392.28791.44241.36622.25861.0811
H73.32744.46792.15483.35981.08112.25862.8784
H83.32744.46793.35982.15482.25861.08112.8784

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 107.755 C1 O4 C6 107.755
O2 C1 O3 126.821 O2 C1 O4 126.821
O3 C1 O4 106.359 O3 C5 C6 109.066
O3 C5 H7 116.555 O4 C6 C5 109.066
O4 C6 H8 116.555 C5 C6 H8 134.379
C6 C5 H7 134.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability