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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-264.334498
Energy at 298.15K-264.338255
HF Energy-263.656874
Nuclear repulsion energy122.936289
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
(Å4/u)
Dep P Dep U
1 A1 3896 3668 14.26      
2 A1 1895 1784 476.31      
3 A1 1332 1254 34.98      
4 A1 1001 943 14.09      
5 A1 551 518 5.61      
6 A2 540 508 0.00      
7 B1 797 750 83.92      
8 B1 616 580 227.72      
9 B2 3893 3665 155.30      
10 B2 1527 1438 146.78      
11 B2 1206 1136 433.06      
12 B2 605 569 56.87      

Unscaled Zero Point Vibrational Energy (zpe) 8929.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8406.2 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
0.39510 0.37602 0.19266

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 0.101
O2 0.000 0.000 1.313
O3 0.000 1.089 -0.684
O4 0.000 -1.089 -0.684
H5 0.000 1.846 -0.084
H6 0.000 -1.846 -0.084

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.21221.34251.34251.85511.8551
O21.21222.27462.27462.31472.3147
O31.34252.27462.17880.96572.9960
O41.34252.27462.17882.99600.9657
H51.85512.31470.96572.99603.6918
H61.85512.31472.99600.96573.6918

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 105.814 C1 O4 H6 105.814
O2 C1 O3 125.759 O2 C1 O4 125.759
O3 C1 O4 108.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability