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 H2SO3 (Sulfurous acid)

using model chemistry: MP3=FULL/6-31+G**

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 MP3=FULL/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-623.932039
Energy at 298.15K-623.935794
HF Energy-623.208746
Nuclear repulsion energy192.735493
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 MP3=FULL/6-31+G**
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' 3849 3586 119.88      
2 A' 1276 1189 219.01      
3 A' 1146 1068 30.80      
4 A' 807 752 175.89      
5 A' 497 463 26.30      
6 A' 437 407 156.62      
7 A' 336 313 35.43      
8 A" 3847 3584 49.88      
9 A" 1121 1044 61.07      
10 A" 800 746 381.71      
11 A" 448 418 73.01      
12 A" 106 99 34.16      

Unscaled Zero Point Vibrational Energy (zpe) 7334.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6833.2 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 MP3=FULL/6-31+G**
ABC
0.28211 0.25667 0.16202

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.346 0.000
O2 -1.039 0.954 0.000
O3 0.298 -0.707 1.257
O4 0.298 -0.707 -1.257
H5 -0.618 -0.929 1.481
H6 -0.618 -0.929 -1.481

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46921.63941.63942.15842.1584
O21.46922.47502.47502.43242.4324
O31.63942.47502.51440.96912.8963
O41.63942.47502.51442.89630.9691
H52.15842.43240.96912.89632.9627
H62.15842.43242.89630.96912.9627

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 108.949 S1 O4 H6 108.949
O2 S1 O3 105.403 O2 S1 O4 105.403
O3 S1 O4 100.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability