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

using model chemistry: MP2=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 MP2=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-623.935664
Energy at 298.15K-623.939443
HF Energy-623.211374
Nuclear repulsion energy189.937941
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 MP2=FULL/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' 3714 3530 101.10      
2 A' 1263 1200 145.27      
3 A' 1119 1063 15.44      
4 A' 759 721 161.69      
5 A' 471 447 25.76      
6 A' 434 413 135.50      
7 A' 319 303 16.21      
8 A" 3712 3528 34.72      
9 A" 1089 1035 52.00      
10 A" 753 715 333.54      
11 A" 435 413 57.40      
12 A" 173 164 17.58      

Unscaled Zero Point Vibrational Energy (zpe) 7119.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6766.6 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 MP2=FULL/cc-pVDZ
ABC
0.27362 0.24906 0.15699

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.302 0.352 0.000
O2 -1.048 0.971 0.000
O3 0.302 -0.724 1.281
O4 0.302 -0.724 -1.281
H5 -0.645 -0.905 1.448
H6 -0.645 -0.905 -1.448

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.48521.67251.67252.13842.1384
O21.48522.51692.51692.40392.4039
O31.67252.51692.56210.97832.8946
O41.67252.51692.56212.89460.9783
H52.13842.40390.97832.89462.8968
H62.13842.40392.89460.97832.8968

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 104.481 S1 O4 H6 104.481
O2 S1 O3 105.549 O2 S1 O4 105.549
O3 S1 O4 99.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability