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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-264.430092
Energy at 298.15K-264.433835
HF Energy-263.696371
Nuclear repulsion energy122.358079
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=FULL/aug-cc-pVDZ
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 3790 3674 12.42      
2 A1 1818 1762 510.81      
3 A1 1297 1257 24.87      
4 A1 968 938 20.36      
5 A1 544 527 5.58      
6 A2 538 521 0.00      
7 B1 791 766 41.74      
8 B1 607 588 208.10      
9 B2 3788 3672 195.60      
10 B2 1455 1410 119.64      
11 B2 1168 1132 453.44      
12 B2 595 577 42.96      

Unscaled Zero Point Vibrational Energy (zpe) 8678.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8411.5 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=FULL/aug-cc-pVDZ
ABC
0.38928 0.37456 0.19089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.105
O2 0.000 0.000 1.322
O3 0.000 1.091 -0.689
O4 0.000 -1.091 -0.689
H5 0.000 1.852 -0.086
H6 0.000 -1.852 -0.086

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21741.34961.34961.86181.8618
O21.21742.28842.28842.32662.3266
O31.34962.28842.18250.97073.0043
O41.34962.28842.18253.00430.9707
H51.86182.32660.97073.00433.7039
H61.86182.32663.00430.97073.7039

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 105.553 C1 O4 H6 105.553
O2 C1 O3 126.041 O2 C1 O4 126.041
O3 C1 O4 107.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability