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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-262.637156
Energy at 298.15K-262.640747
HF Energy-262.158355
Nuclear repulsion energy119.487673
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 MP4/3-21G
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 3515 3409        
2 A1 1725 1673        
3 A1 1292 1253        
4 A1 886 859        
5 A1 517 501        
6 A2 491 476        
7 B1 723 701        
8 B1 586 568        
9 B2 3513 3407        
10 B2 1493 1448        
11 B2 1055 1023        
12 B2 572 555        

Unscaled Zero Point Vibrational Energy (zpe) 8183.7 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7936.5 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 MP4/3-21G
ABC
0.37036 0.35795 0.18202

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.117
O2 0.000 0.000 1.355
O3 0.000 1.114 -0.706
O4 0.000 -1.114 -0.706
H5 0.000 1.916 -0.118
H6 0.000 -1.916 -0.118

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.23831.38501.38501.92991.9299
O21.23832.34312.34312.41622.4162
O31.38502.34312.22800.99463.0863
O41.38502.34312.22803.08630.9946
H51.92992.41620.99463.08633.8313
H61.92992.41623.08630.99463.8313

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 107.249 C1 O4 H6 107.249
O2 C1 O3 126.458 O2 C1 O4 126.458
O3 C1 O4 107.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability