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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-264.327891
Energy at 298.15K-264.331624
HF Energy-263.642148
Nuclear repulsion energy122.514373
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)/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 3728 3587        
2 A1 1881 1810        
3 A1 1330 1280        
4 A1 987 950        
5 A1 545 524        
6 A2 539 519        
7 B1 785 755        
8 B1 619 596        
9 B2 3725 3584        
10 B2 1517 1459        
11 B2 1197 1152        
12 B2 598 575        

Unscaled Zero Point Vibrational Energy (zpe) 8725.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8395.1 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)/6-31G*
ABC
0.39250 0.37415 0.19155

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.101
O2 0.000 0.000 1.317
O3 0.000 1.092 -0.687
O4 0.000 -1.092 -0.687
H5 0.000 1.855 -0.077
H6 0.000 -1.855 -0.077

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21521.34641.34641.86311.8631
O21.21522.28152.28152.31972.3197
O31.34642.28152.18330.97673.0087
O41.34642.28152.18333.00870.9767
H51.86312.31970.97673.00873.7091
H61.86312.31973.00870.97673.7091

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 105.529 C1 O4 H6 105.529
O2 C1 O3 125.828 O2 C1 O4 125.828
O3 C1 O4 108.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability