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

using model chemistry: MP4=FULL/6-31G*

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 MP4=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-623.924694
Energy at 298.15K-623.928439
HF Energy-623.180785
Nuclear repulsion energy190.471415
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 MP4=FULL/6-31G*
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' 3617 3478        
2 A' 1267 1218        
3 A' 1140 1096        
4 A' 765 736        
5 A' 473 454        
6 A' 445 428        
7 A' 308 296        
8 A" 3615 3476        
9 A" 1133 1090        
10 A" 769 739        
11 A" 433 417        
12 A" 160 154        

Unscaled Zero Point Vibrational Energy (zpe) 7062.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6790.9 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 MP4=FULL/6-31G*
ABC
0.27565 0.25048 0.15815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.302 0.350 0.000
O2 -1.047 0.967 0.000
O3 0.302 -0.717 1.275
O4 0.302 -0.717 -1.275
H5 -0.639 -0.933 1.471
H6 -0.639 -0.933 -1.471

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.48301.66211.66212.16642.1664
O21.48302.50572.50572.43732.4373
O31.66212.50572.55000.98452.9109
O41.66212.50572.55002.91090.9845
H52.16642.43730.98452.91092.9428
H62.16642.43732.91090.98452.9428

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 107.087 S1 O4 H6 107.087
O2 S1 O3 105.491 O2 S1 O4 105.491
O3 S1 O4 100.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability