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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-264.298636
Energy at 298.15K-264.302423
HF Energy-263.644529
Nuclear repulsion energy123.270475
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 MP3/6-31G*
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 3812 3578 17.45      
2 A1 1943 1823 529.17      
3 A1 1356 1273 40.30      
4 A1 1022 960 14.24      
5 A1 558 524 6.51      
6 A2 552 518 0.00      
7 B1 812 762 86.74      
8 B1 625 586 245.68      
9 B2 3810 3576 173.77      
10 B2 1552 1456 157.84      
11 B2 1229 1153 446.42      
12 B2 617 579 60.81      

Unscaled Zero Point Vibrational Energy (zpe) 8943.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8394.7 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 MP3/6-31G*
ABC
0.39952 0.37680 0.19391

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.099
O2 0.000 0.000 1.306
O3 0.000 1.088 -0.680
O4 0.000 -1.088 -0.680
H5 0.000 1.850 -0.077
H6 0.000 -1.850 -0.077

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20661.33791.33791.85801.8580
O21.20662.26412.26412.30952.3095
O31.33792.26412.17530.97162.9985
O41.33792.26412.17532.99850.9716
H51.85802.30950.97162.99853.6992
H61.85802.30952.99850.97163.6992

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 106.032 C1 O4 H6 106.032
O2 C1 O3 125.617 O2 C1 O4 125.617
O3 C1 O4 108.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability