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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-262.565488
Energy at 298.15K-262.569211
HF Energy-262.165178
Nuclear repulsion energy121.502575
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 CID/3-21G
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 3702 3449 2.72      
2 A1 1865 1738 380.85      
3 A1 1340 1248 56.31      
4 A1 974 907 15.24      
5 A1 547 510 7.37      
6 A2 514 478 0.00      
7 B1 786 732 105.32      
8 B1 595 554 319.34      
9 B2 3699 3446 110.72      
10 B2 1568 1461 103.70      
11 B2 1133 1055 496.79      
12 B2 615 573 68.92      

Unscaled Zero Point Vibrational Energy (zpe) 8668.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8075.6 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 CID/3-21G
ABC
0.38873 0.36494 0.18823

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.109
O2 0.000 0.000 1.325
O3 0.000 1.102 -0.688
O4 0.000 -1.102 -0.688
H5 0.000 1.907 -0.125
H6 0.000 -1.907 -0.125

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21621.35971.35971.92081.9208
O21.21622.29442.29442.39502.3950
O31.35972.29442.20450.98173.0610
O41.35972.29442.20453.06100.9817
H51.92082.39500.98173.06103.8132
H61.92082.39503.06100.98173.8132

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 109.180 C1 O4 H6 109.180
O2 C1 O3 125.840 O2 C1 O4 125.840
O3 C1 O4 108.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability