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

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-623.933688
Energy at 298.15K-623.937588
HF Energy-623.214364
Nuclear repulsion energy191.541592
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 MP3=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' 3813 3585 110.69      
2 A' 1278 1202 150.64      
3 A' 1148 1079 37.53      
4 A' 799 752 148.12      
5 A' 486 457 20.90      
6 A' 452 425 152.95      
7 A' 334 314 21.85      
8 A" 3810 3583 33.06      
9 A" 1138 1070 58.14      
10 A" 797 750 315.42      
11 A" 448 421 68.98      
12 A" 188 177 19.35      

Unscaled Zero Point Vibrational Energy (zpe) 7345.2 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 6906.7 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 MP3=FULL/cc-pVDZ
ABC
0.27820 0.25344 0.16032

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.302 0.352 0.000
O2 -1.049 0.951 0.000
O3 0.302 -0.715 1.266
O4 0.302 -0.715 -1.266
H5 -0.634 -0.901 1.448
H6 -0.634 -0.901 -1.448

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47761.65601.65602.13162.1316
O21.47762.49072.49072.38722.3872
O31.65602.49072.53290.97172.8772
O41.65602.49072.53292.87720.9717
H52.13162.38720.97172.87722.8956
H62.13162.38722.87720.97172.8956

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 105.443 S1 O4 H6 105.443
O2 S1 O3 105.139 O2 S1 O4 105.139
O3 S1 O4 99.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability