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

using model chemistry: MP2/TZVP

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 MP2/TZVP
Rotational Constants (cm-1) from geometry optimized at MP2/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-624.059282
Energy at 298.15K-624.063023
HF Energy-623.298985
Nuclear repulsion energy191.065918
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 MP2/TZVP
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' 3737 3543 103.12      
2 A' 1249 1184 181.49      
3 A' 1108 1051 22.05      
4 A' 765 725 191.40      
5 A' 474 449 26.64      
6 A' 434 411 136.90      
7 A' 328 311 23.62      
8 A" 3736 3541 38.63      
9 A" 1074 1018 58.63      
10 A" 751 711 379.03      
11 A" 438 415 54.15      
12 A" 140 133 31.99      

Unscaled Zero Point Vibrational Energy (zpe) 7116.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6745.7 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 MP2/TZVP
ABC
0.27711 0.25180 0.15924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.301 0.351 0.000
O2 -1.047 0.961 0.000
O3 0.301 -0.713 1.273
O4 0.301 -0.713 -1.273
H5 -0.630 -0.944 1.440
H6 -0.630 -0.944 -1.440

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47971.65881.65882.14852.1485
O21.47972.49772.49772.42372.4237
O31.65882.49772.54530.97352.8771
O41.65882.49772.54532.87710.9735
H52.14852.42370.97352.87712.8799
H62.14852.42372.87710.97352.8799

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 106.491 S1 O4 H6 106.491
O2 S1 O3 105.326 O2 S1 O4 105.326
O3 S1 O4 100.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability