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

using model chemistry: QCISD/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-264.644394
Energy at 298.15K-264.648166
HF Energy-263.765030
Nuclear repulsion energy123.650611
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/aug-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 3849 3704 14.10      
2 A1 1858 1788 548.94      
3 A1 1319 1270 26.07      
4 A1 998 960 16.73      
5 A1 556 535 6.17      
6 A2 530 510 0.00      
7 B1 818 787 52.82      
8 B1 602 579 207.24      
9 B2 3847 3702 189.10      
10 B2 1499 1443 143.18      
11 B2 1197 1152 424.41      
12 B2 612 589 49.71      

Unscaled Zero Point Vibrational Energy (zpe) 8842.2 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8509.7 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 QCISD/aug-cc-pVTZ
ABC
0.40130 0.37918 0.19496

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.100
O2 0.000 0.000 1.303
O3 0.000 1.084 -0.679
O4 0.000 -1.084 -0.679
H5 0.000 1.842 -0.083
H6 0.000 -1.842 -0.083

Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C11.20281.33501.33501.85071.8507
O21.20282.25872.25872.30492.3049
O31.33502.25872.16890.96322.9860
O41.33502.25872.16892.98600.9632
H51.85072.30490.96322.98603.6833
H61.85072.30492.98600.96323.6833

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 106.150 C1 O4 H6 106.150
O2 C1 O3 125.674 O2 C1 O4 125.674
O3 C1 O4 108.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability