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All results from a given calculation for H2SO3 (Sulfurous acid)

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-624.060361
Energy at 298.15K-624.063933
HF Energy-623.247638
Nuclear repulsion energy187.726389
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(T)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3685 3603        
2 A' 1206 1179        
3 A' 1065 1041        
4 A' 723 707        
5 A' 440 431        
6 A' 387 379        
7 A' 312 305        
8 A" 3683 3601        
9 A" 1115 1090        
10 A" 724 708        
11 A" 402 393        
12 A" 129 126        

Unscaled Zero Point Vibrational Energy (zpe) 6934.6 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 6780.7 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(T)/aug-cc-pVDZ
ABC
0.26750 0.24314 0.15319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.306 0.354 0.000
O2 -1.067 0.978 0.000
O3 0.306 -0.732 1.294
O4 0.306 -0.732 -1.294
H5 -0.634 -0.892 1.507
H6 -0.634 -0.892 -1.507

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.50861.68951.68952.17002.1700
O21.50862.54692.54692.44062.4406
O31.68952.54692.58890.97772.9597
O41.68952.54692.58892.95970.9777
H52.17002.44060.97772.95973.0144
H62.17002.44062.95970.97773.0144

picture of Sulfurous acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O3 H5 105.778 S1 O4 H6 105.778
O2 S1 O3 105.427 O2 S1 O4 105.427
O3 S1 O4 100.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability