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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-264.425731
Energy at 298.15K-264.429527
HF Energy-263.713348
Nuclear repulsion energy123.353563
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 MP2/6-311G*
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 3837 3646 7.59      
2 A1 1886 1792 490.51      
3 A1 1334 1268 31.06      
4 A1 996 946 18.02      
5 A1 559 531 5.32      
6 A2 552 524 0.00      
7 B1 813 772 72.75      
8 B1 638 607 258.08      
9 B2 3835 3645 155.94      
10 B2 1500 1425 128.37      
11 B2 1205 1145 499.19      
12 B2 612 582 55.01      

Unscaled Zero Point Vibrational Energy (zpe) 8882.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8441.3 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 MP2/6-311G*
ABC
0.39784 0.37866 0.19401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.080 -0.681
O4 0.000 -1.080 -0.681
H5 0.000 1.843 -0.095
H6 0.000 -1.843 -0.095

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20721.33421.33421.85371.8537
O21.20722.26452.26452.31742.3174
O31.33422.26452.16040.96172.9814
O41.33422.26452.16042.98140.9617
H51.85372.31740.96172.98143.6863
H61.85372.31742.98140.96173.6863

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 106.561 C1 O4 H6 106.561
O2 C1 O3 125.936 O2 C1 O4 125.936
O3 C1 O4 108.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability