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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-264.695596
Energy at 298.15K-264.690995
HF Energy-263.642556
Nuclear repulsion energy125.565142
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 CBS-Q
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 4100 4100 30.71      
2 A1 2034 2034 718.94      
3 A1 1436 1436 40.21      
4 A1 1087 1087 12.75      
5 A1 602 602 7.46      
6 A2 601 601 0.00      
7 B1 914 914 145.51      
8 B1 656 656 278.57      
9 B2 4098 4098 222.99      
10 B2 1628 1628 230.54      
11 B2 1324 1324 464.84      
12 B2 670 670 72.24      

Unscaled Zero Point Vibrational Energy (zpe) 9574.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9574.0 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 CBS-Q
ABC
0.39526 0.37853 0.19336

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.094
O2 0.000 0.000 1.278
O3 0.000 1.074 -0.662
O4 0.000 -1.074 -0.662
H5 0.000 1.834 -0.100
H6 0.000 -1.834 -0.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.18431.31271.31271.84391.8439
O21.18432.21702.21702.29352.2935
O31.31272.21702.14720.94542.9612
O41.31272.21702.14722.96120.9454
H51.84392.29350.94542.96123.6674
H61.84392.29352.96120.94543.6674

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 108.384 C1 O4 H6 108.384
O2 C1 O3 125.131 O2 C1 O4 125.131
O3 C1 O4 109.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability