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

using model chemistry: CCSD(T)/aug-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)/aug-cc-pVDZ
 hartrees
Energy at 0K-264.453322
Energy at 298.15K-264.457039
HF Energy-263.696045
Nuclear repulsion energy122.175711
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)/aug-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 3787 3645        
2 A1 1810 1742        
3 A1 1305 1256        
4 A1 957 921        
5 A1 539 518        
6 A2 524 505        
7 B1 786 756        
8 B1 595 573        
9 B2 3784 3642        
10 B2 1458 1403        
11 B2 1170 1127        
12 B2 591 568        

Unscaled Zero Point Vibrational Energy (zpe) 8651.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8327.5 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 CCSD(T)/aug-cc-pVDZ
ABC
0.38940 0.37203 0.19026

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.104
O2 0.000 0.000 1.322
O3 0.000 1.095 -0.689
O4 0.000 -1.095 -0.689
H5 0.000 1.856 -0.086
H6 0.000 -1.856 -0.086

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21751.35251.35251.86581.8658
O21.21752.29002.29002.32972.3297
O31.35252.29002.19040.97083.0122
O41.35252.29002.19043.01220.9708
H51.86582.32970.97083.01223.7120
H61.86582.32973.01220.97083.7120

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 105.670 C1 O4 H6 105.670
O2 C1 O3 125.930 O2 C1 O4 125.930
O3 C1 O4 108.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability