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

using model chemistry: MP3=FULL/cc-pVTZ

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-624.329211
Energy at 298.15K-624.333188
HF Energy-623.353291
Nuclear repulsion energy195.851406
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/cc-pVTZ
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' 3852 3593 125.79      
2 A' 1313 1224 192.04      
3 A' 1164 1086 12.40      
4 A' 845 788 151.63      
5 A' 516 482 21.14      
6 A' 454 423 126.07      
7 A' 355 332 37.50      
8 A" 3849 3590 47.62      
9 A" 1132 1056 65.87      
10 A" 839 782 344.47      
11 A" 476 444 66.20      
12 A" 167 156 20.49      

Unscaled Zero Point Vibrational Energy (zpe) 7481.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6977.3 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/cc-pVTZ
ABC
0.29181 0.26500 0.16772

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.296 0.340 0.000
O2 -1.028 0.931 0.000
O3 0.296 -0.694 1.237
O4 0.296 -0.694 -1.237
H5 -0.624 -0.888 1.447
H6 -0.624 -0.888 -1.447

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.44951.61221.61222.10872.1087
O21.44952.43372.43372.35922.3592
O31.61222.43372.47420.96292.8437
O41.61222.43372.47422.84370.9629
H52.10872.35920.96292.84372.8937
H62.10872.35922.84370.96292.8937

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 107.241 S1 O4 H6 107.241
O2 S1 O3 105.165 O2 S1 O4 105.165
O3 S1 O4 100.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability