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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-624.262372
Energy at 298.15K-624.266283
HF Energy-623.351814
Nuclear repulsion energy194.711854
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 CCSD/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' 3791 3568 115.61      
2 A' 1288 1212 163.39      
3 A' 1151 1083 19.62      
4 A' 828 779 145.43      
5 A' 506 476 20.86      
6 A' 440 414 119.62      
7 A' 349 329 35.79      
8 A" 3788 3565 45.04      
9 A" 1131 1065 62.61      
10 A" 825 776 334.07      
11 A" 465 437 61.73      
12 A" 156 147 21.13      

Unscaled Zero Point Vibrational Energy (zpe) 7358.7 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6926.0 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 CCSD/cc-pVTZ
ABC
0.28831 0.26207 0.16557

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.297 0.340 0.000
O2 -1.032 0.940 0.000
O3 0.297 -0.699 1.245
O4 0.297 -0.699 -1.245
H5 -0.627 -0.889 1.456
H6 -0.627 -0.889 -1.456

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45881.62111.62112.11752.1175
O21.45882.45002.45002.37232.3723
O31.62112.45002.48940.96712.8607
O41.62112.45002.48942.86070.9671
H52.11752.37230.96712.86072.9117
H62.11752.37232.86070.96712.9117

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 107.073 S1 O4 H6 107.073
O2 S1 O3 105.278 O2 S1 O4 105.278
O3 S1 O4 100.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability