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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-264.385540
Energy at 298.15K-264.389293
HF Energy-263.675036
Nuclear repulsion energy122.745374
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 CCSD(T)/cc-pVDZ
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 3820 3739        
2 A1 1884 1844        
3 A1 1324 1296        
4 A1 983 962        
5 A1 546 535        
6 A2 534 522        
7 B1 801 784        
8 B1 608 595        
9 B2 3817 3737        
10 B2 1501 1470        
11 B2 1198 1173        
12 B2 602 589        

Unscaled Zero Point Vibrational Energy (zpe) 8808.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8622.1 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 CCSD(T)/cc-pVDZ
ABC
0.39363 0.37537 0.19214

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.102
O2 0.000 0.000 1.314
O3 0.000 1.091 -0.687
O4 0.000 -1.091 -0.687
H5 0.000 1.839 -0.067
H6 0.000 -1.839 -0.067

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21151.34661.34661.84671.8467
O21.21152.27872.27872.29972.2997
O31.34662.27872.18250.97092.9949
O41.34662.27872.18252.99490.9709
H51.84672.29970.97092.99493.6777
H61.84672.29972.99490.97093.6777

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 104.490 C1 O4 H6 104.490
O2 C1 O3 125.866 O2 C1 O4 125.866
O3 C1 O4 108.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability