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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-264.341382
Energy at 298.15K-264.345101
HF Energy-263.663796
Nuclear repulsion energy122.485061
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 MP2/6-31+G**
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 3844 3615 13.72      
2 A1 1840 1731 551.06      
3 A1 1295 1218 30.48      
4 A1 986 927 22.49      
5 A1 545 513 5.35      
6 A2 522 491 0.00      
7 B1 781 734 54.11      
8 B1 608 572 248.61      
9 B2 3842 3614 207.18      
10 B2 1473 1386 169.08      
11 B2 1173 1103 443.98      
12 B2 595 560 50.19      

Unscaled Zero Point Vibrational Energy (zpe) 8752.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8232.1 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 MP2/6-31+G**
ABC
0.39050 0.37504 0.19131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

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 1.321
O3 0.000 1.090 -0.687
O4 0.000 -1.090 -0.687
H5 0.000 1.855 -0.091
H6 0.000 -1.855 -0.091

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21881.34611.34611.86461.8646
O21.21882.28522.28522.33072.3307
O31.34612.28522.18030.96983.0046
O41.34612.28522.18033.00460.9698
H51.86462.33070.96983.00463.7091
H61.86462.33073.00460.96983.7091

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 106.103 C1 O4 H6 106.103
O2 C1 O3 125.918 O2 C1 O4 125.918
O3 C1 O4 108.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability