return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-624.928876
Energy at 298.15K 
HF Energy-624.928876
Nuclear repulsion energy191.902385
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 wB97X-D/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3867 3683 118.54      
2 A' 1304 1242 152.52      
3 A' 1113 1060 161.03      
4 A' 772 735 114.05      
5 A' 497 474 8.61      
6 A' 363 345 1.13      
7 A' 225 214 143.28      
8 A" 3863 3679 80.51      
9 A" 1059 1009 164.14      
10 A" 752 716 264.42      
11 A" 420 400 1.33      
12 A" 230i 219i 89.53      

Unscaled Zero Point Vibrational Energy (zpe) 7003.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6669.3 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 wB97X-D/6-31+G**
ABC
0.27584 0.26160 0.15770

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.213 0.369 0.000
O2 -1.134 0.911 0.000
O3 0.213 -0.719 1.257
O4 0.213 -0.719 -1.257
H5 1.121 -0.843 1.569
H6 1.121 -0.843 -1.569

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45251.66211.66212.18022.1802
O21.45252.46032.46033.25933.2593
O31.66212.46032.51350.96752.9704
O41.66212.46032.51352.97040.9675
H52.18023.25930.96752.97043.1380
H62.18023.25932.97040.96753.1380

picture of Sulfurous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O3 H5 109.144 S1 O4 H6 109.144
O2 S1 O3 104.156 O2 S1 O4 104.156
O3 S1 O4 98.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.084      
2 O -0.625      
3 O -0.602      
4 O -0.602      
5 H 0.373      
6 H 0.373      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  5.456 -0.748 0.000 5.507
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.757 -1.168 0.000
y -1.168 -31.537 0.000
z 0.000 0.000 -27.592
Traceless
 xyz
x 1.807 -1.168 0.000
y -1.168 -3.862 0.000
z 0.000 0.000 2.055
Polar
3z2-r24.111
x2-y23.779
xy-1.168
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.828 -0.888 0.000
y -0.888 4.601 0.000
z 0.000 0.000 5.130


<r2> (average value of r2) Å2
<r2> 80.674
(<r2>)1/2 8.982

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-624.939357
Energy at 298.15K-624.943038
HF Energy-624.939357
Nuclear repulsion energy192.418111
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 wB97X-D/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3799 3618 121.21      
2 A' 1249 1189 210.62      
3 A' 1113 1060 15.06      
4 A' 791 753 172.71      
5 A' 483 460 21.26      
6 A' 418 398 150.13      
7 A' 327 312 36.76      
8 A" 3796 3615 48.99      
9 A" 1079 1028 62.06      
10 A" 783 745 388.43      
11 A" 437 417 67.45      
12 A" 103 98 32.33      

Unscaled Zero Point Vibrational Energy (zpe) 7189.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6846.3 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 wB97X-D/6-31+G**
ABC
0.28148 0.25569 0.16105

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.293 0.327 0.000
O2 -1.016 0.983 0.000
O3 0.293 -0.704 1.260
O4 0.293 -0.704 -1.260
H5 -0.618 -0.920 1.517
H6 -0.618 -0.920 -1.517

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46401.62811.62812.16472.1647
O21.46402.47922.47922.46612.4661
O31.62812.47922.52090.97082.9313
O41.62812.47922.52092.93130.9708
H52.16472.46610.97082.93133.0347
H62.16472.46612.93130.97083.0347

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 110.230 S1 O4 H6 110.230
O2 S1 O3 106.484 O2 S1 O4 106.484
O3 S1 O4 101.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.127      
2 O -0.701      
3 O -0.600      
4 O -0.600      
5 H 0.387      
6 H 0.387      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.843 -1.423 0.000 1.654
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.001 6.041 0.000
y 6.041 -30.748 0.000
z 0.000 0.000 -28.823
Traceless
 xyz
x -1.216 6.041 0.000
y 6.041 -0.836 0.000
z 0.000 0.000 2.052
Polar
3z2-r24.105
x2-y2-0.253
xy6.041
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.495 -0.499 0.000
y -0.499 4.593 0.000
z 0.000 0.000 4.976


<r2> (average value of r2) Å2
<r2> 79.977
(<r2>)1/2 8.943