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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-623.974696
Energy at 298.15K-623.978403
HF Energy-623.209187
Nuclear repulsion energy188.822616
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3704 3574        
2 A' 1226 1183        
3 A' 1102 1064        
4 A' 730 704        
5 A' 457 441        
6 A' 424 409        
7 A' 310 299        
8 A" 3702 3573        
9 A" 1092 1054        
10 A" 735 709        
11 A" 423 408        
12 A" 168 162        

Unscaled Zero Point Vibrational Energy (zpe) 7036.6 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 6791.0 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/cc-pVDZ
ABC
0.27006 0.24623 0.15524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.305 0.355 0.000
O2 -1.057 0.974 0.000
O3 0.305 -0.728 1.288
O4 0.305 -0.728 -1.288
H5 -0.643 -0.909 1.450
H6 -0.643 -0.909 -1.450

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.49581.68321.68322.14442.1444
O21.49582.53202.53202.41192.4119
O31.68322.53202.57620.97852.9030
O41.68322.53202.57622.90300.9785
H52.14442.41190.97852.90302.8995
H62.14442.41192.90300.97852.8995

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 104.194 S1 O4 H6 104.194
O2 S1 O3 105.436 O2 S1 O4 105.436
O3 S1 O4 99.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability