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All results from a given calculation for H2CO3 (Carbonic acid)

using model chemistry: MP4/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-264.664160
Energy at 298.15K-264.667889
HF Energy-263.758564
Nuclear repulsion energy122.939177
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-pVTZ
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 3811 3693        
2 A1 1830 1774        
3 A1 1294 1254        
4 A1 965 935        
5 A1 541 524        
6 A2 528 512        
7 B1 792 768        
8 B1 601 583        
9 B2 3808 3691        
10 B2 1474 1429        
11 B2 1162 1126        
12 B2 594 575        

Unscaled Zero Point Vibrational Energy (zpe) 8700.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8432.1 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-pVTZ
ABC
0.39475 0.37633 0.19266

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.102
O2 0.000 0.000 1.312
O3 0.000 1.090 -0.685
O4 0.000 -1.090 -0.685
H5 0.000 1.839 -0.076
H6 0.000 -1.839 -0.076

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21021.34431.34431.84781.8478
O21.21022.27542.27542.30432.3043
O31.34432.27542.17910.96612.9915
O41.34432.27542.17912.99150.9661
H51.84782.30430.96612.99153.6784
H61.84782.30432.99150.96613.6784

picture of Carbonic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H5 105.036 C1 O4 H6 105.036
O2 C1 O3 125.856 O2 C1 O4 125.856
O3 C1 O4 108.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability