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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-262.614415
Energy at 298.15K-262.618054
HF Energy-262.160475
Nuclear repulsion energy120.042364
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 MP2/3-21G*
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 3558 3385 0.31      
2 A1 1775 1689 277.18      
3 A1 1301 1238 46.84      
4 A1 920 875 17.52      
5 A1 529 504 5.95      
6 A2 502 478 0.00      
7 B1 746 709 67.94      
8 B1 595 566 303.58      
9 B2 3557 3384 90.15      
10 B2 1513 1439 75.95      
11 B2 1076 1023 502.28      
12 B2 589 560 55.35      

Unscaled Zero Point Vibrational Energy (zpe) 8330.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7924.8 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 MP2/3-21G*
ABC
0.37486 0.36045 0.18376

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.115
O2 0.000 0.000 1.347
O3 0.000 1.110 -0.702
O4 0.000 -1.110 -0.702
H5 0.000 1.911 -0.117
H6 0.000 -1.911 -0.117

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.23261.37781.37781.92531.9253
O21.23262.33032.33032.40782.4078
O31.37782.33032.21970.99203.0772
O41.37782.33032.21973.07720.9920
H51.92532.40780.99203.07723.8226
H61.92532.40783.07720.99203.8226

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 107.553 C1 O4 H6 107.553
O2 C1 O3 126.337 O2 C1 O4 126.337
O3 C1 O4 107.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability