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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-340.342912
Energy at 298.15K 
HF Energy-339.356013
Nuclear repulsion energy227.168064
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 MP4/cc-pVDZ
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 3338 3228        
2 A1 1902 1839        
3 A1 1652 1597        
4 A1 1181 1141        
5 A1 1106 1069        
6 A1 868 839        
7 A1 726 702        
8 A2 774 749        
9 A2 562 543        
10 B1 763 738        
11 B1 698 675        
12 B1 236 228        
13 B2 3312 3203        
14 B2 1360 1315        
15 B2 1094 1057        
16 B2 1031 997        
17 B2 889 859        
18 B2 517 500        

Unscaled Zero Point Vibrational Energy (zpe) 11003.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 10639.1 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 MP4/cc-pVDZ
ABC
0.30414 0.13765 0.09476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.988
O3 0.000 1.124 -0.022
O4 0.000 -1.124 -0.022
C5 0.000 0.675 -1.336
C6 0.000 -0.675 -1.336
H7 0.000 1.424 -2.126
H8 0.000 -1.424 -2.126

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20061.38491.38492.22892.22893.24313.2431
O21.20062.30292.30293.39263.39264.35384.3538
O31.38492.30292.24741.38902.22822.12563.3043
O41.38492.30292.24742.22821.38903.30432.1256
C52.22893.39261.38902.22821.35071.08812.2429
C62.22893.39262.22821.38901.35072.24291.0881
H73.24314.35382.12563.30431.08812.24292.8479
H83.24314.35383.30432.12562.24291.08812.8479

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 106.935 C1 O4 C6 106.935
O2 C1 O3 125.768 O2 C1 O4 125.768
O3 C1 O4 108.465 O3 C5 C6 108.832
O3 C5 H7 117.697 O4 C6 C5 108.832
O4 C6 H8 117.697 C5 C6 H8 133.471
C6 C5 H7 133.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability