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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-264.621451
Energy at 298.15K-264.625240
HF Energy-263.761280
Nuclear repulsion energy123.841572
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 CCSD/cc-pVTZ
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 3874 3646 15.58      
2 A1 1893 1782 521.40      
3 A1 1329 1251 29.02      
4 A1 1007 947 16.02      
5 A1 557 524 5.92      
6 A2 537 506 0.00      
7 B1 827 778 58.34      
8 B1 605 570 208.90      
9 B2 3871 3643 184.34      
10 B2 1519 1430 149.25      
11 B2 1204 1133 419.78      
12 B2 617 580 53.48      

Unscaled Zero Point Vibrational Energy (zpe) 8919.0 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8394.5 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 CCSD/cc-pVTZ
ABC
0.40329 0.37960 0.19554

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.099
O2 0.000 0.000 1.299
O3 0.000 1.084 -0.677
O4 0.000 -1.084 -0.677
H5 0.000 1.836 -0.077
H6 0.000 -1.836 -0.077

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.19981.33381.33381.84461.8446
O21.19982.25432.25432.29492.2949
O31.33382.25432.16870.96172.9814
O41.33382.25432.16872.98140.9617
H51.84462.29490.96172.98143.6722
H61.84462.29492.98140.96173.6722

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 105.807 C1 O4 H6 105.807
O2 C1 O3 125.610 O2 C1 O4 125.610
O3 C1 O4 108.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability