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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-624.695890
Energy at 298.15K-624.699625
HF Energy-624.453455
Nuclear repulsion energy189.310502
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 B2PLYP=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' 3680 3528 92.57      
2 A' 1221 1170 114.87      
3 A' 1096 1051 28.35      
4 A' 743 712 139.22      
5 A' 458 439 24.76      
6 A' 425 407 133.47      
7 A' 313 300 13.08      
8 A" 3678 3525 32.12      
9 A" 1087 1042 50.38      
10 A" 742 711 310.92      
11 A" 426 408 57.20      
12 A" 177 170 16.91      

Unscaled Zero Point Vibrational Energy (zpe) 7022.6 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6731.2 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 B2PLYP=FULL/cc-pVDZ
ABC
0.27288 0.24650 0.15594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.304 0.352 0.000
O2 -1.055 0.968 0.000
O3 0.304 -0.723 1.287
O4 0.304 -0.723 -1.287
H5 -0.640 -0.901 1.470
H6 -0.640 -0.901 -1.470

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.49201.67691.67692.15022.1502
O21.49202.52242.52242.41382.4138
O31.67692.52242.57430.97822.9202
O41.67692.52242.57432.92020.9782
H52.15022.41380.97822.92022.9408
H62.15022.41382.92020.97822.9408

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 105.090 S1 O4 H6 105.090
O2 S1 O3 105.348 O2 S1 O4 105.348
O3 S1 O4 100.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability