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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-264.355568
Energy at 298.15K-264.359293
HF Energy-263.664166
Nuclear repulsion energy122.596412
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/6-31+G**
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 3846 3612 13.80      
2 A1 1843 1731 552.66      
3 A1 1295 1216 31.00      
4 A1 988 928 22.37      
5 A1 546 513 5.38      
6 A2 524 492 0.00      
7 B1 785 738 53.71      
8 B1 610 573 249.52      
9 B2 3845 3611 208.28      
10 B2 1475 1386 171.68      
11 B2 1174 1103 441.77      
12 B2 596 560 50.55      

Unscaled Zero Point Vibrational Energy (zpe) 8763.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8230.8 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/6-31+G**
ABC
0.39136 0.37561 0.19166

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

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 1.320
O3 0.000 1.089 -0.687
O4 0.000 -1.089 -0.687
H5 0.000 1.854 -0.091
H6 0.000 -1.854 -0.091

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21791.34461.34461.86361.8636
O21.21792.28282.28282.32922.3292
O31.34462.28282.17850.96923.0026
O41.34462.28282.17853.00260.9692
H51.86362.32920.96923.00263.7073
H61.86362.32923.00260.96923.7073

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 106.171 C1 O4 H6 106.171
O2 C1 O3 125.895 O2 C1 O4 125.895
O3 C1 O4 108.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability