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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-264.303070
Energy at 298.15K-264.306850
HF Energy-263.644046
Nuclear repulsion energy123.106118
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 CCD/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 3785 3582 15.49      
2 A1 1933 1829 517.03      
3 A1 1351 1279 39.26      
4 A1 1015 961 15.06      
5 A1 557 527 6.15      
6 A2 550 521 0.00      
7 B1 810 766 85.47      
8 B1 624 591 243.98      
9 B2 3783 3580 164.96      
10 B2 1545 1462 152.47      
11 B2 1223 1158 446.07      
12 B2 615 582 59.24      

Unscaled Zero Point Vibrational Energy (zpe) 8894.8 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8418.9 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 CCD/6-31G*
ABC
0.39785 0.37642 0.19342

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.100
O2 0.000 0.000 1.308
O3 0.000 1.088 -0.682
O4 0.000 -1.088 -0.682
H5 0.000 1.852 -0.079
H6 0.000 -1.852 -0.079

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20811.33981.33981.86061.8606
O21.20812.26792.26792.31362.3136
O31.33982.26792.17610.97343.0013
O41.33982.26792.17613.00130.9734
H51.86062.31360.97343.00133.7040
H61.86062.31363.00130.97343.7040

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 106.007 C1 O4 H6 106.007
O2 C1 O3 125.697 O2 C1 O4 125.697
O3 C1 O4 108.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability