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

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-263.972762
Energy at 298.15K-263.976400
HF Energy-263.501133
Nuclear repulsion energy119.611341
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/6-31G
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 3644 3462 0.40      
2 A1 1725 1639 365.87      
3 A1 1284 1220 40.64      
4 A1 919 873 21.57      
5 A1 527 501 7.03      
6 A2 516 490 0.00      
7 B1 719 683 65.48      
8 B1 603 573 358.95      
9 B2 3643 3461 146.66      
10 B2 1484 1410 92.49      
11 B2 1095 1040 512.40      
12 B2 581 552 51.00      

Unscaled Zero Point Vibrational Energy (zpe) 8369.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7952.0 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/6-31G
ABC
0.37260 0.35637 0.18215

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

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 1.355
O3 0.000 1.116 -0.700
O4 0.000 -1.116 -0.700
H5 0.000 1.924 -0.143
H6 0.000 -1.924 -0.143

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.24651.37831.37831.94051.9405
O21.24652.33892.33892.43832.4383
O31.37832.33892.23200.98203.0910
O41.37832.33892.23203.09100.9820
H51.94052.43830.98203.09103.8485
H61.94052.43833.09100.98203.8485

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 109.452 C1 O4 H6 109.452
O2 C1 O3 125.936 O2 C1 O4 125.936
O3 C1 O4 108.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability