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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-340.733680
Energy at 298.15K 
HF Energy-339.489808
Nuclear repulsion energy229.755731
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/aug-cc-pVQZ
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 3357 3188 0.88      
2 A1 1899 1803 673.61      
3 A1 1653 1570 5.43      
4 A1 1202 1142 163.22      
5 A1 1124 1068 21.33      
6 A1 899 854 42.17      
7 A1 740 703 2.42      
8 A2 825 783 0.00      
9 A2 582 553 0.00      
10 B1 783 743 1.27      
11 B1 720 684 83.11      
12 B1 243 231 0.64      
13 B2 3333 3165 12.83      
14 B2 1370 1301 24.07      
15 B2 1110 1054 67.54      
16 B2 1056 1003 68.16      
17 B2 899 854 0.15      
18 B2 528 501 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11160.7 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 10599.3 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/aug-cc-pVQZ
ABC
0.31366 0.14003 0.09681

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.971
O3 0.000 1.106 -0.022
O4 0.000 -1.106 -0.022
C5 0.000 0.665 -1.325
C6 0.000 -0.665 -1.325
H7 0.000 1.402 -2.103
H8 0.000 -1.402 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18931.36751.36752.20992.20993.20793.2079
O21.18932.27952.27953.36313.36314.30904.3090
O31.36752.27952.21281.37632.19962.10243.2598
O41.36752.27952.21282.19961.37633.25982.1024
C52.20993.36311.37632.19961.33061.07162.2092
C62.20993.36312.19961.37631.33062.20921.0716
H73.20794.30902.10243.25981.07162.20922.8049
H83.20794.30903.25982.10242.20921.07162.8049

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 107.303 C1 O4 C6 107.303
O2 C1 O3 125.996 O2 C1 O4 125.996
O3 C1 O4 108.009 O3 C5 C6 108.693
O3 C5 H7 117.841 O4 C6 C5 108.693
O4 C6 H8 117.841 C5 C6 H8 133.466
C6 C5 H7 133.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability