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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-623.937538
Energy at 298.15K-623.941344
HF Energy-623.212046
Nuclear repulsion energy190.134363
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 QCISD/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' 3747 3595 95.72      
2 A' 1237 1186 102.62      
3 A' 1112 1067 45.85      
4 A' 772 741 137.74      
5 A' 471 452 20.02      
6 A' 438 421 144.69      
7 A' 323 310 19.24      
8 A" 3745 3593 31.00      
9 A" 1119 1073 53.88      
10 A" 778 746 297.29      
11 A" 436 418 65.34      
12 A" 174 167 18.90      

Unscaled Zero Point Vibrational Energy (zpe) 7175.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6884.0 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 QCISD/cc-pVDZ
ABC
0.27422 0.24959 0.15787

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.304 0.354 0.000
O2 -1.058 0.958 0.000
O3 0.304 -0.720 1.277
O4 0.304 -0.720 -1.277
H5 -0.638 -0.903 1.454
H6 -0.638 -0.903 -1.454

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.49021.66811.66812.14012.1401
O21.49022.51022.51022.39882.3988
O31.66812.51022.55400.97592.8945
O41.66812.51022.55402.89450.9759
H52.14012.39880.97592.89452.9075
H62.14012.39882.89450.97592.9075

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 105.047 S1 O4 H6 105.047
O2 S1 O3 105.132 O2 S1 O4 105.132
O3 S1 O4 99.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability