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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-262.610025
Energy at 298.15K-262.613677
HF Energy-262.162933
Nuclear repulsion energy120.697128
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 CCD/3-21G*
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 3587 3431 0.49      
2 A1 1830 1750 329.91      
3 A1 1324 1267 48.39      
4 A1 939 898 16.86      
5 A1 534 511 6.66      
6 A2 496 474 0.00      
7 B1 756 723 83.27      
8 B1 583 558 307.85      
9 B2 3586 3430 69.99      
10 B2 1539 1472 78.91      
11 B2 1101 1053 489.92      
12 B2 601 575 61.85      

Unscaled Zero Point Vibrational Energy (zpe) 8437.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8070.6 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 CCD/3-21G*
ABC
0.38245 0.36122 0.18577

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.112
O2 0.000 0.000 1.334
O3 0.000 1.108 -0.695
O4 0.000 -1.108 -0.695
H5 0.000 1.912 -0.117
H6 0.000 -1.912 -0.117

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.22201.37091.37091.92541.9254
O21.22202.31172.31172.40002.4000
O31.37092.31172.21680.98943.0749
O41.37092.31172.21683.07490.9894
H51.92542.40000.98943.07493.8234
H61.92542.40003.07490.98943.8234

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 108.233 C1 O4 H6 108.233
O2 C1 O3 126.047 O2 C1 O4 126.047
O3 C1 O4 107.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability