return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-264.656161
Energy at 298.15K-264.659911
HF Energy-263.759830
Nuclear repulsion energy123.321782
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(T)/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 3830 3733        
2 A1 1860 1813        
3 A1 1309 1276        
4 A1 983 958        
5 A1 547 533        
6 A2 529 515        
7 B1 806 786        
8 B1 601 586        
9 B2 3827 3730        
10 B2 1493 1455        
11 B2 1179 1149        
12 B2 603 588        

Unscaled Zero Point Vibrational Energy (zpe) 8782.0 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 8560.7 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(T)/cc-pVTZ
ABC
0.39886 0.37726 0.19388

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 1.306
O3 0.000 1.088 -0.681
O4 0.000 -1.088 -0.681
H5 0.000 1.838 -0.074
H6 0.000 -1.838 -0.074

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20521.34001.34001.84631.8463
O21.20522.26572.26572.29862.2986
O31.34002.26572.17620.96472.9884
O41.34002.26572.17622.98840.9647
H51.84632.29860.96472.98843.6759
H61.84632.29862.98840.96473.6759

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 105.302 C1 O4 H6 105.302
O2 C1 O3 125.709 O2 C1 O4 125.709
O3 C1 O4 108.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability