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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-264.312084
Energy at 298.15K-264.315839
HF Energy-263.643104
Nuclear repulsion energy122.789202
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 QCISD/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 3760 3581 14.26      
2 A1 1895 1804 482.87      
3 A1 1341 1277 34.12      
4 A1 1000 952 13.72      
5 A1 551 525 5.88      
6 A2 543 517 0.00      
7 B1 797 759 86.56      
8 B1 621 592 237.36      
9 B2 3757 3578 159.80      
10 B2 1532 1459 135.00      
11 B2 1212 1154 446.01      
12 B2 606 577 57.64      

Unscaled Zero Point Vibrational Energy (zpe) 8807.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8387.3 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 QCISD/6-31G*
ABC
0.39489 0.37525 0.19241

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.100
O2 0.000 0.000 1.313
O3 0.000 1.090 -0.684
O4 0.000 -1.090 -0.684
H5 0.000 1.853 -0.078
H6 0.000 -1.853 -0.078

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21281.34291.34291.86181.8618
O21.21282.27542.27542.31732.3173
O31.34292.27542.17980.97473.0049
O41.34292.27542.17983.00490.9747
H51.86182.31730.97473.00493.7065
H61.86182.31733.00490.97473.7065

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 105.800 C1 O4 H6 105.800
O2 C1 O3 125.749 O2 C1 O4 125.749
O3 C1 O4 108.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability