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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-264.478667
Energy at 298.15K-264.482392
HF Energy-263.749568
Nuclear repulsion energy123.174135
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/TZVP
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 3835 3635 13.96      
2 A1 1854 1757 513.68      
3 A1 1315 1246 22.11      
4 A1 987 936 24.89      
5 A1 559 530 4.56      
6 A2 499 473 0.00      
7 B1 782 741 49.57      
8 B1 594 563 243.77      
9 B2 3833 3633 193.75      
10 B2 1477 1400 140.63      
11 B2 1181 1119 470.97      
12 B2 611 580 47.51      

Unscaled Zero Point Vibrational Energy (zpe) 8762.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8305.5 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/TZVP
ABC
0.39692 0.37748 0.19348

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

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 1.309
O3 0.000 1.087 -0.683
O4 0.000 -1.087 -0.683
H5 0.000 1.843 -0.080
H6 0.000 -1.843 -0.080

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20721.34091.34091.85231.8523
O21.20722.26942.26942.30812.3081
O31.34092.26942.17430.96712.9919
O41.34092.26942.17432.99190.9671
H51.85232.30810.96712.99193.6866
H61.85232.30812.99190.96713.6866

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 105.603 C1 O4 H6 105.603
O2 C1 O3 125.826 O2 C1 O4 125.826
O3 C1 O4 108.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability