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

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-264.620039
Energy at 298.15K-264.623801
HF Energy-263.759666
Nuclear repulsion energy123.348297
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 MP2/cc-pVTZ
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 3826 3633 15.92      
2 A1 1861 1767 470.04      
3 A1 1296 1231 30.36      
4 A1 988 938 18.26      
5 A1 548 521 5.46      
6 A2 538 510 0.00      
7 B1 807 766 46.85      
8 B1 609 579 208.23      
9 B2 3824 3631 198.79      
10 B2 1485 1410 144.61      
11 B2 1171 1111 429.01      
12 B2 604 573 49.73      

Unscaled Zero Point Vibrational Energy (zpe) 8778.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8335.3 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 MP2/cc-pVTZ
ABC
0.39755 0.37900 0.19403

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.308
O3 0.000 1.085 -0.683
O4 0.000 -1.085 -0.683
H5 0.000 1.836 -0.075
H6 0.000 -1.836 -0.075

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20621.33911.33911.84451.8445
O21.20622.26722.26722.29872.2987
O31.33912.26722.17070.96562.9839
O41.33912.26722.17072.98390.9656
H51.84452.29870.96562.98393.6721
H61.84452.29872.98390.96563.6721

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 105.169 C1 O4 H6 105.169
O2 C1 O3 125.855 O2 C1 O4 125.855
O3 C1 O4 108.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability