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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-264.014059
Energy at 298.15K-264.017607
HF Energy-263.557771
Nuclear repulsion energy118.774309
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/SDD
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 3654 3527 0.00      
2 A1 1671 1613 449.29      
3 A1 1259 1215 38.24      
4 A1 890 859 27.28      
5 A1 507 489 6.52      
6 A2 498 481 0.00      
7 B1 711 686 86.95      
8 B1 586 566 353.52      
9 B2 3652 3525 154.96      
10 B2 1425 1375 73.41      
11 B2 1058 1021 544.67      
12 B2 546 527 54.69      

Unscaled Zero Point Vibrational Energy (zpe) 8227.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7941.8 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/SDD
ABC
0.36627 0.35223 0.17956

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.114
O2 0.000 0.000 1.367
O3 0.000 1.121 -0.706
O4 0.000 -1.121 -0.706
H5 0.000 1.945 -0.162
H6 0.000 -1.945 -0.162

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.25341.38881.38881.96461.9646
O21.25342.35662.35662.47442.4744
O31.38882.35662.24290.98683.1144
O41.38882.35662.24293.11440.9868
H51.96462.47440.98683.11443.8903
H61.96462.47443.11440.98683.8903

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 110.442 C1 O4 H6 110.442
O2 C1 O3 126.149 O2 C1 O4 126.149
O3 C1 O4 107.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability