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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-624.292647
Energy at 298.15K-624.296462
HF Energy-623.357125
Nuclear repulsion energy194.111754
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/aug-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' 3765 3623 113.08      
2 A' 1256 1209 162.53      
3 A' 1127 1085 25.33      
4 A' 812 782 141.51      
5 A' 498 479 20.99      
6 A' 418 403 105.93      
7 A' 346 333 41.71      
8 A" 3762 3621 49.85      
9 A" 1116 1074 63.19      
10 A" 809 779 329.11      
11 A" 452 435 53.49      
12 A" 131 126 22.40      

Unscaled Zero Point Vibrational Energy (zpe) 7246.2 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 6973.7 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 QCISD/aug-cc-pVTZ
ABC
0.28616 0.26087 0.16453

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.340 0.000
O2 -1.037 0.944 0.000
O3 0.298 -0.701 1.247
O4 0.298 -0.701 -1.247
H5 -0.625 -0.891 1.470
H6 -0.625 -0.891 -1.470

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46521.62471.62472.12822.1282
O21.46522.45862.45862.38692.3869
O31.62472.45862.49360.96882.8757
O41.62472.45862.49362.87570.9688
H52.12822.38690.96882.87572.9400
H62.12822.38692.87570.96882.9400

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 107.586 S1 O4 H6 107.586
O2 S1 O3 105.323 O2 S1 O4 105.323
O3 S1 O4 100.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability