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

using model chemistry: QCISD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-264.657428
Energy at 298.15K-264.661174
HF Energy-263.759655
Nuclear repulsion energy123.262344
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(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3827 3630        
2 A1 1855 1759        
3 A1 1307 1240        
4 A1 980 929        
5 A1 545 517        
6 A2 528 501        
7 B1 804 763        
8 B1 600 570        
9 B2 3824 3627        
10 B2 1490 1413        
11 B2 1176 1116        
12 B2 601 570        

Unscaled Zero Point Vibrational Energy (zpe) 8768.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8317.4 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(T)/cc-pVTZ
ABC
0.39832 0.37702 0.19369

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.101
O2 0.000 0.000 1.307
O3 0.000 1.088 -0.682
O4 0.000 -1.088 -0.682
H5 0.000 1.838 -0.074
H6 0.000 -1.838 -0.074

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20591.34081.34081.84651.8465
O21.20592.26712.26712.29932.2993
O31.34082.26712.17700.96492.9891
O41.34082.26712.17702.98910.9649
H51.84652.29930.96492.98913.6764
H61.84652.29932.98910.96493.6764

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 105.259 C1 O4 H6 105.259
O2 C1 O3 125.723 O2 C1 O4 125.723
O3 C1 O4 108.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability