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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-264.490011
Energy at 298.15K-264.493743
HF Energy-263.726065
Nuclear repulsion energy122.910509
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 MP4/6-311G**
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 3858 3741        
2 A1 1850 1794        
3 A1 1322 1282        
4 A1 971 941        
5 A1 549 532        
6 A2 519 504        
7 B1 787 763        
8 B1 603 585        
9 B2 3855 3738        
10 B2 1483 1438        
11 B2 1186 1150        
12 B2 599 581        

Unscaled Zero Point Vibrational Energy (zpe) 8790.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8524.0 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 MP4/6-311G**
ABC
0.39396 0.37654 0.19253

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.103
O2 0.000 0.000 1.313
O3 0.000 1.090 -0.686
O4 0.000 -1.090 -0.686
H5 0.000 1.834 -0.073
H6 0.000 -1.834 -0.073

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21011.34561.34561.84301.8430
O21.21012.27722.27722.29962.2996
O31.34562.27722.17940.96462.9877
O41.34562.27722.17942.98770.9646
H51.84302.29960.96462.98773.6690
H61.84302.29962.98770.96463.6690

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 104.626 C1 O4 H6 104.626
O2 C1 O3 125.921 O2 C1 O4 125.921
O3 C1 O4 108.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability