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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-264.342632
Energy at 298.15K-264.346389
HF Energy-263.665974
Nuclear repulsion energy123.092519
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/6-31+G**
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 3903 3677 13.21      
2 A1 1891 1782 616.24      
3 A1 1329 1252 31.45      
4 A1 1009 951 20.78      
5 A1 555 523 5.93      
6 A2 527 497 0.00      
7 B1 805 758 67.78      
8 B1 607 572 248.26      
9 B2 3901 3676 193.40      
10 B2 1512 1425 178.80      
11 B2 1209 1139 432.41      
12 B2 611 576 55.19      

Unscaled Zero Point Vibrational Energy (zpe) 8928.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8413.1 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/6-31+G**
ABC
0.39737 0.37594 0.19318

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

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 1.310
O3 0.000 1.089 -0.681
O4 0.000 -1.089 -0.681
H5 0.000 1.853 -0.091
H6 0.000 -1.853 -0.091

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21001.33991.33991.86331.8633
O21.21002.26932.26932.32352.3235
O31.33992.26932.17740.96573.0007
O41.33992.26932.17743.00070.9657
H51.86332.32350.96573.00073.7069
H61.86332.32353.00070.96573.7069

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 106.704 C1 O4 H6 106.704
O2 C1 O3 125.656 O2 C1 O4 125.656
O3 C1 O4 108.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability