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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-624.083277
Energy at 298.15K-624.086817
HF Energy-623.246767
Nuclear repulsion energy187.381578
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/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' 3665 3574        
2 A' 1200 1170        
3 A' 1072 1046        
4 A' 707 689        
5 A' 436 426        
6 A' 383 374        
7 A' 308 301        
8 A" 3664 3573        
9 A" 1097 1070        
10 A" 707 689        
11 A" 398 388        
12 A" 128 125        

Unscaled Zero Point Vibrational Energy (zpe) 6882.4 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 6711.7 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 MP4=FULL/aug-cc-pVDZ
ABC
0.26609 0.24254 0.15243

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.306 0.354 0.000
O2 -1.065 0.986 0.000
O3 0.306 -0.735 1.297
O4 0.306 -0.735 -1.297
H5 -0.636 -0.900 1.503
H6 -0.636 -0.900 -1.503

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.50941.69351.69352.17282.1728
O21.50942.55412.55412.45012.4501
O31.69352.55412.59410.97872.9592
O41.69352.55412.59412.95920.9787
H52.17282.45010.97872.95923.0065
H62.17282.45012.95920.97873.0065

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 105.669 S1 O4 H6 105.669
O2 S1 O3 105.627 O2 S1 O4 105.627
O3 S1 O4 99.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability